Dataset Viewer
Database
stringclasses 1
value | Material ID
stringlengths 7
7
| Reduced Formula
stringlengths 3
16
| CIF
stringlengths 842
1.72k
| Condition Vector
stringlengths 195
239
|
|---|---|---|---|---|
COD
|
2100551
|
Cr2O7P2
|
data_[Cr24P24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.1776]
_cell_length_b [8.4073]
_cell_length_c [9.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cr2P2O7]
_chemical_formula_sum '[Cr24 P24 O84]'
_cell_volume [1561.9344]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 8 0.0097 0.3119 0.5217 1.0
Cr Cr1 8 0.1642 0.1855 0.6610 1.0
Cr Cr2 8 0.1782 0.1886 0.1891 1.0
P P3 8 0.0637 0.0180 0.3544 1.0
P P4 8 0.1051 0.4873 0.8215 1.0
P P5 8 0.2336 0.4836 0.0319 1.0
O O6 8 0.0442 0.4984 0.9057 1.0
O O7 8 0.0498 0.1416 0.9151 1.0
O O8 8 0.0766 0.1488 0.4677 1.0
O O9 8 0.0973 0.3530 0.7122 1.0
O O10 8 0.1210 0.0084 0.2593 1.0
O O11 8 0.1211 0.3563 0.2584 1.0
O O12 8 0.1640 0.4330 0.9428 1.0
O O13 8 0.2155 0.0042 0.0774 1.0
O O14 8 0.2282 0.3596 0.6087 1.0
O O15 8 0.2483 0.3441 0.1350 1.0
O O16 4 0.0000 0.0833 0.2500 1.0
]
|
[0.749,0.31,0.798,0.67,0.71,0.634,0.525,0.792,0.863,0.704,0.522,0.57,0.675,0.807,0.996,0.993,0.749,0.844,0.748,0.907,1.0,0.535,0.534,0.409,0.4,0.357,0.327,0.299,0.247,0.19,0.164,0.159,0.157,0.156,0.154,0.142,0.14,0.137,0.135,0.13]
|
COD
|
2237763
|
As3Co2LiO10
|
data_[Li2Co4As6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.8300]
_cell_length_b [8.7210]
_cell_length_c [9.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCo2As3O10]
_chemical_formula_sum '[Li2 Co4 As6 O20]'
_cell_volume [388.9716]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0530 0.0270 0.5000 0.23
Li Li1 2 0.0000 0.0000 0.5000 0.54
Co Co2 4 0.0367 0.5655 0.8356 1.0
As As3 2 0.3400 0.7500 0.3228 1.0
As As4 2 0.3887 0.2500 0.9736 1.0
As As5 2 0.4563 0.7500 0.6541 1.0
O O6 4 0.1607 0.5887 0.3164 1.0
O O7 4 0.2139 0.0868 0.9912 1.0
O O8 4 0.2675 0.5911 0.6622 1.0
O O9 2 0.2326 0.2500 0.2413 1.0
O O10 2 0.2865 0.7500 0.9368 1.0
O O11 2 0.4079 0.2500 0.7884 1.0
O O12 2 0.4257 0.2500 0.5170 1.0
]
|
[0.711,0.307,0.617,0.359,0.737,0.667,0.674,0.717,0.396,0.339,0.46,0.817,0.736,0.676,0.508,0.993,0.77,0.723,0.973,0.432,1.0,0.888,0.874,0.804,0.755,0.754,0.496,0.462,0.455,0.4,0.389,0.38,0.376,0.343,0.334,0.319,0.312,0.305,0.304,0.295]
|
COD
|
4336635
|
InO4V
|
data_[V4In4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7380]
_cell_length_b [8.4920]
_cell_length_c [6.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VInO4]
_chemical_formula_sum '[V4 In4 O16]'
_cell_volume [320.7217]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3617 0.2500 1.0
In In1 4 0.0000 0.0000 0.0000 1.0
O O2 8 0.0000 0.2508 0.0427 1.0
O O3 8 0.2432 0.0169 0.7500 1.0
]
|
[0.767,0.42,0.464,0.898,0.524,0.42,0.524,0.346,0.722,0.301,0.448,0.741,0.378,0.786,-100,-100,-100,-100,-100,-100,1.0,0.951,0.751,0.714,0.66,0.247,0.143,0.13,0.12,0.114,0.099,0.077,0.06,0.006,-100,-100,-100,-100,-100,-100]
|
COD
|
2238073
|
H10Li2O8Sn
|
data_[Li4Sn2H20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1028]
_cell_length_b [10.4708]
_cell_length_c [6.0003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Sn(H5O4)2]
_chemical_formula_sum '[Li4 Sn2 H20 O16]'
_cell_volume [337.7599]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1716 0.0657 0.3439 1.0
Sn Sn1 2 0.5000 0.0000 0.0000 1.0
H H2 4 0.0175 0.1349 0.7071 1.0
H H3 4 0.1357 0.6229 0.6542 1.0
H H4 4 0.1965 0.6930 0.3659 1.0
H H5 4 0.3438 0.2053 0.7061 1.0
H H6 4 0.4344 0.6208 0.1278 1.0
O O7 4 0.1503 0.6277 0.8205 1.0
O O8 4 0.1780 0.6041 0.3926 1.0
O O9 4 0.2930 0.1177 0.6944 1.0
O O10 4 0.4076 0.1135 0.2227 1.0
]
|
[0.37,0.806,0.423,0.821,0.544,0.706,0.576,0.206,0.212,0.266,0.186,0.426,0.705,0.494,0.344,0.575,0.596,0.339,0.378,0.937,1.0,0.993,0.917,0.897,0.867,0.835,0.715,0.707,0.67,0.668,0.649,0.629,0.623,0.619,0.604,0.594,0.585,0.582,0.578,0.564]
|
COD
|
2108017
|
HO4RbS
|
data_[Rb8H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3240]
_cell_length_b [4.6263]
_cell_length_c [14.8504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbHSO4]
_chemical_formula_sum '[Rb8 H8 S8 O32]'
_cell_volume [844.6326]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1234 0.6403 0.4157 1.0
Rb Rb1 4 0.3751 0.2018 0.3362 1.0
H H2 4 0.1349 0.1586 0.6069 1.0
H H3 4 0.3844 0.6575 0.1459 1.0
S S4 4 0.1249 0.7157 0.1744 1.0
S S5 4 0.3720 0.2390 0.5785 1.0
O O6 4 0.0322 0.6172 0.1774 1.0
O O7 4 0.1074 0.5080 0.6236 1.0
O O8 4 0.1414 0.5149 0.0989 1.0
O O9 4 0.2227 0.7006 0.2734 1.0
O O10 4 0.2851 0.1181 0.4830 1.0
O O11 4 0.3374 0.0208 0.1183 1.0
O O12 4 0.4096 0.0057 0.6679 1.0
O O13 4 0.4675 0.1923 0.0743 1.0
]
|
[0.481,0.933,0.513,0.203,0.728,0.821,0.556,0.735,0.155,0.264,0.603,0.336,0.687,0.52,0.988,0.596,0.521,0.481,0.702,0.296,1.0,0.596,0.307,0.217,0.181,0.173,0.163,0.16,0.16,0.134,0.13,0.096,0.09,0.085,0.085,0.082,0.081,0.074,0.072,0.071]
|
COD
|
2217287
|
H6Na3NpO8
|
data_[Na6Np2H12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8166]
_cell_length_b [7.7703]
_cell_length_c [6.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Np(H3O4)2]
_chemical_formula_sum '[Na6 Np2 H12 O16]'
_cell_volume [381.6037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1419 0.6788 0.0946 1.0
Na Na1 2 0.5000 0.0000 0.5000 1.0
Np Np2 2 0.5000 0.0000 0.0000 1.0
H H3 4 0.0710 0.0720 0.8540 1.0
H H4 4 0.1080 0.5070 0.7140 1.0
H H5 4 0.2850 0.1930 0.1510 1.0
O O6 4 0.0287 0.5568 0.7522 1.0
O O7 4 0.2756 0.0902 0.1270 1.0
O O8 4 0.3418 0.0606 0.7179 1.0
O O9 4 0.3789 0.7154 0.4578 1.0
]
|
[0.368,0.527,0.45,0.522,0.254,0.328,0.658,0.408,0.71,0.587,0.568,0.451,0.207,0.3,0.364,0.545,0.618,0.519,0.275,0.186,1.0,0.906,0.892,0.668,0.616,0.581,0.546,0.535,0.528,0.521,0.516,0.472,0.47,0.468,0.452,0.441,0.437,0.43,0.427,0.423]
|
COD
|
4328031
|
GaO5ScSr2
|
data_[Sr8Sc4Ga4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7046]
_cell_length_b [15.1526]
_cell_length_c [5.9116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Sr2ScGaO5]
_chemical_formula_sum '[Sr8 Sc4 Ga4 O20]'
_cell_volume [510.9917]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.1120 0.4800 1.0
Sc Sc1 4 0.0000 0.0000 0.0000 1.0
Ga Ga2 8 0.0268 0.2500 0.9282 0.5
O O3 8 0.0000 0.1458 0.0719 1.0
O O4 8 0.1598 0.2500 0.6667 0.5
O O5 8 0.2500 0.0140 0.7500 1.0
]
|
[0.261,0.534,0.893,0.373,0.533,0.781,0.783,0.885,0.92,0.92,0.945,0.94,0.837,0.917,0.635,0.61,0.737,0.514,0.788,0.508,1.0,0.965,0.779,0.698,0.615,0.303,0.253,0.183,0.183,0.146,0.136,0.091,0.082,0.077,0.066,0.051,0.043,0.041,0.035,0.035]
|
COD
|
2020125
|
Bi2GdLi3
|
data_[Li3Gd1Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6188]
_cell_length_b [4.6188]
_cell_length_c [7.3280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li3GdBi2]
_chemical_formula_sum '[Li3 Gd1 Bi2]'
_cell_volume [135.3862]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6430 1.0
Li Li1 1 0.0000 0.0000 0.5000 1.0
Gd Gd2 1 0.0000 0.0000 0.0000 1.0
Bi Bi3 2 0.3333 0.6667 0.2461 1.0
]
|
[0.433,0.282,0.553,0.482,0.523,0.784,0.721,0.663,0.368,0.697,0.93,0.818,0.756,0.368,0.578,0.904,0.991,0.743,0.578,0.27,1.0,0.932,0.706,0.697,0.617,0.555,0.553,0.528,0.492,0.468,0.439,0.408,0.393,0.373,0.351,0.321,0.305,0.268,0.261,0.223]
|
COD
|
2014117
|
As2Li2Mo2O12
|
data_[Li4Mo4As4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1173]
_cell_length_b [8.5610]
_cell_length_c [10.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMoAsO6]
_chemical_formula_sum '[Li4 Mo4 As4 O24]'
_cell_volume [450.1553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0450 0.2690 0.3950 1.0
Li Li1 2 0.3210 0.5910 0.9040 1.0
Mo Mo2 2 0.1151 0.9203 0.3348 1.0
Mo Mo3 2 0.3217 0.4314 0.1565 1.0
As As4 2 0.1579 0.1975 0.8923 1.0
As As5 2 0.3822 0.5772 0.4643 1.0
O O6 2 0.0370 0.3869 0.2255 1.0
O O7 2 0.0690 0.5691 0.7368 1.0
O O8 2 0.1130 0.2453 0.7321 1.0
O O9 2 0.1301 0.6357 0.0621 1.0
O O10 2 0.1801 0.4355 0.5074 1.0
O O11 2 0.2330 0.3684 0.9684 1.0
O O12 2 0.2450 0.7552 0.4837 1.0
O O13 2 0.3200 0.0793 0.4487 1.0
O O14 2 0.3570 0.8950 0.2330 1.0
O O15 2 0.3880 0.0628 0.9319 1.0
O O16 2 0.4550 0.5547 0.3076 1.0
O O17 2 0.4980 0.2623 0.1821 1.0
]
|
[0.322,0.239,0.753,0.726,0.715,0.4,0.66,0.535,0.423,0.667,0.649,0.224,0.644,0.818,0.381,0.569,0.646,0.729,0.405,0.621,1.0,0.717,0.63,0.585,0.566,0.543,0.54,0.535,0.533,0.516,0.464,0.448,0.446,0.444,0.431,0.424,0.417,0.416,0.412,0.401]
|
COD
|
2012181
|
ClInO3Te
|
data_[In4Te4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2596]
_cell_length_b [6.8752]
_cell_length_c [7.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InTeClO3]
_chemical_formula_sum '[In4 Te4 Cl4 O12]'
_cell_volume [394.8364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.3248 0.2498 0.2040 1.0
Te Te1 4 0.2929 0.7264 0.9453 1.0
Cl Cl2 4 0.0950 0.2093 0.8921 1.0
O O3 4 0.3128 0.5533 0.1578 1.0
O O4 4 0.3158 0.5536 0.7441 1.0
O O5 4 0.4765 0.2162 0.9940 1.0
]
|
[0.284,0.523,0.428,0.293,0.631,0.471,0.757,0.662,0.585,0.436,0.68,0.288,0.51,0.914,0.842,0.639,0.823,0.803,0.98,0.757,1.0,0.936,0.879,0.862,0.807,0.795,0.78,0.778,0.775,0.767,0.681,0.678,0.672,0.617,0.615,0.611,0.598,0.597,0.588,0.577]
|
COD
|
2217964
|
B2Ga2O7Rb2
|
data_[Rb8Ga8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8115]
_cell_length_b [7.7224]
_cell_length_c [11.9970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Ga2B2O7]
_chemical_formula_sum '[Rb8 Ga8 B8 O28]'
_cell_volume [791.2428]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0541 0.1252 0.1506 1.0
Rb Rb1 4 0.4671 0.6273 0.8732 1.0
Ga Ga2 4 0.1537 0.6220 0.1145 1.0
Ga Ga3 4 0.3141 0.0693 0.8667 1.0
B B4 4 0.1834 0.1269 0.4388 1.0
B B5 4 0.3446 0.5915 0.5877 1.0
O O6 4 0.0442 0.2139 0.4178 1.0
O O7 4 0.1781 0.0322 0.7290 1.0
O O8 4 0.2098 0.5280 0.9903 1.0
O O9 4 0.2606 0.5677 0.4765 1.0
O O10 4 0.2845 0.6924 0.6590 1.0
O O11 4 0.3091 0.2014 0.4049 1.0
O O12 4 0.4841 0.5083 0.6333 1.0
]
|
[0.341,0.295,0.409,0.42,0.308,0.561,0.344,0.47,0.308,0.663,0.687,0.537,0.711,0.764,0.909,0.503,0.666,0.79,0.587,0.499,1.0,0.76,0.745,0.687,0.669,0.506,0.447,0.366,0.352,0.322,0.32,0.319,0.314,0.289,0.272,0.271,0.271,0.268,0.248,0.247]
|
COD
|
1560907
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0040]
_cell_length_b [8.7260]
_cell_length_c [8.9510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1015.6960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2771 0.3101 1.0
P P1 8 0.1650 0.2365 0.9510 1.0
P P2 4 0.0000 0.3149 0.7450 1.0
P P3 4 0.1724 0.0000 0.5000 1.0
P P4 4 0.2020 0.5000 0.5000 1.0
O O5 8 0.0940 0.2143 0.8116 1.0
O O6 8 0.1127 0.2280 0.0958 1.0
O O7 8 0.1167 0.0816 0.3812 1.0
O O8 8 0.1482 0.4137 0.3828 1.0
O O9 8 0.2190 0.3906 0.9141 1.0
O O10 8 0.2477 0.1134 0.9170 1.0
O O11 4 0.0000 0.2903 0.5820 1.0
O O12 4 0.0000 0.4679 0.8115 1.0
]
|
[0.675,0.477,0.752,0.871,0.582,0.744,0.998,0.714,0.344,0.889,0.673,0.57,0.616,0.219,0.338,0.655,0.471,0.752,0.999,0.974,1.0,0.9,0.845,0.797,0.73,0.672,0.672,0.665,0.612,0.597,0.587,0.553,0.539,0.529,0.497,0.427,0.413,0.401,0.399,0.39]
|
COD
|
1560960
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7600]
_cell_length_b [8.9910]
_cell_length_c [13.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.7709]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2230 0.6901 0.0011 1.0
P P1 4 0.0068 0.0049 0.7047 1.0
P P2 4 0.1866 0.2460 0.4998 1.0
P P3 4 0.2562 0.0482 0.1646 1.0
P P4 4 0.2721 0.0514 0.8364 1.0
P P5 4 0.4943 0.5021 0.8255 1.0
O O6 4 0.0331 0.1867 0.9950 1.0
O O7 4 0.0845 0.6183 0.8494 1.0
O O8 4 0.0870 0.6155 0.1518 1.0
O O9 4 0.0939 0.0729 0.2089 1.0
O O10 4 0.1259 0.0963 0.7752 1.0
O O11 4 0.2102 0.0842 0.4994 1.0
O O12 4 0.2701 0.5942 0.3847 1.0
O O13 4 0.2785 0.1904 0.0988 1.0
O O14 4 0.2792 0.5920 0.6110 1.0
O O15 4 0.2928 0.1854 0.9108 1.0
O O16 4 0.3696 0.0813 0.2545 1.0
O O17 4 0.4057 0.0817 0.7613 1.0
O O18 4 0.4172 0.6163 0.1231 1.0
O O19 4 0.4218 0.6209 0.8837 1.0
]
|
[0.267,0.461,0.339,0.518,0.627,0.518,0.566,0.467,0.902,0.901,0.648,0.697,0.563,0.377,0.258,0.458,0.671,0.965,0.668,0.663,1.0,0.607,0.567,0.425,0.341,0.33,0.329,0.298,0.293,0.256,0.255,0.255,0.249,0.234,0.23,0.227,0.223,0.222,0.21,0.204]
|
COD
|
1560930
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7510]
_cell_length_b [8.8940]
_cell_length_c [12.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [999.1216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2230 0.1898 0.9998 1.0
P P1 4 0.0022 0.5024 0.2980 1.0
P P2 4 0.1852 0.7448 0.5000 1.0
P P3 4 0.2630 0.5486 0.8350 1.0
P P4 4 0.2635 0.5492 0.1649 1.0
P P5 4 0.4986 0.0007 0.8276 1.0
O O6 4 0.0312 0.6885 0.0026 1.0
O O7 4 0.0861 0.1176 0.1516 1.0
O O8 4 0.0892 0.1159 0.8549 1.0
O O9 4 0.1032 0.5861 0.7834 1.0
O O10 4 0.1151 0.5862 0.2224 1.0
O O11 4 0.2095 0.5824 0.5003 1.0
O O12 4 0.2670 0.1026 0.3851 1.0
O O13 4 0.2775 0.0890 0.6119 1.0
O O14 4 0.2844 0.6907 0.0966 1.0
O O15 4 0.2854 0.6867 0.9079 1.0
O O16 4 0.3853 0.5853 0.2507 1.0
O O17 4 0.3888 0.5803 0.7560 1.0
O O18 4 0.4128 0.1164 0.8834 1.0
O O19 4 0.4239 0.1208 0.1181 1.0
]
|
[0.273,0.225,0.469,0.572,0.669,0.524,0.524,0.669,0.479,0.638,0.479,0.706,0.914,0.914,0.658,0.472,0.472,0.897,0.383,0.318,1.0,0.825,0.759,0.728,0.658,0.639,0.63,0.624,0.557,0.542,0.512,0.511,0.506,0.468,0.45,0.435,0.432,0.412,0.39,0.389]
|
COD
|
2013356
|
AgO4Tc
|
data_[Tc4Ag4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3026]
_cell_length_b [5.3026]
_cell_length_c [11.8100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TcAgO4]
_chemical_formula_sum '[Tc4 Ag4 O16]'
_cell_volume [332.0685]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tc Tc0 4 0.0000 0.0000 0.0000 1.0
Ag Ag1 4 0.0000 0.0000 0.5000 1.0
O O2 16 0.1324 0.2663 0.3323 1.0
]
|
[0.583,0.647,0.825,0.699,0.413,0.922,0.979,0.879,0.757,0.609,0.959,0.648,0.733,0.978,0.755,0.495,0.925,0.978,0.956,0.636,1.0,0.78,0.746,0.731,0.629,0.575,0.522,0.509,0.052,0.051,0.044,0.016,0.01,0.009,0.007,0.005,0.002,0.001,0.001,0.001]
|
COD
|
2216822
|
ILuO
|
data_[Lu2I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8585]
_cell_length_b [3.8585]
_cell_length_c [9.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LuIO]
_chemical_formula_sum '[Lu2 I2 O2]'
_cell_volume [136.8060]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0000 0.5000 0.3839 1.0
I I1 2 0.0000 0.5000 0.8208 1.0
O O2 2 0.0000 0.0000 0.5000 1.0
]
|
[0.364,0.336,0.523,0.633,0.764,0.675,0.87,0.551,0.855,0.578,0.416,0.435,0.786,0.851,0.698,0.685,0.993,0.912,0.9,0.535,1.0,0.935,0.847,0.546,0.544,0.417,0.399,0.39,0.378,0.342,0.317,0.305,0.303,0.243,0.227,0.204,0.201,0.163,0.148,0.096]
|
COD
|
2003130
|
AlLiO6Si2
|
data_[Li4Al4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4560]
_cell_length_b [8.3860]
_cell_length_c [5.2160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAl(SiO3)2]
_chemical_formula_sum '[Li4 Al4 Si8 O24]'
_cell_volume [388.3522]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2749 0.2500 1
Al Al1 4 0.0000 0.0933 0.7500 1
Si Si2 8 0.2059 0.4066 0.7441 1
O O3 8 0.1098 0.0824 0.1406 1
O O4 8 0.1353 0.2329 0.6995 1
O O5 8 0.1434 0.4867 0.4418 1
]
|
[0.639,0.325,0.858,0.607,0.945,0.962,0.91,0.809,0.348,0.675,0.325,0.613,0.984,0.852,0.687,0.987,0.827,0.745,0.591,0.593,1.0,0.988,0.807,0.786,0.738,0.717,0.635,0.632,0.627,0.608,0.587,0.573,0.573,0.526,0.525,0.521,0.521,0.515,0.505,0.486]
|
COD
|
2011970
|
H4NO4PZn
|
data_[Zn8P8H32N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7020]
_cell_length_b [10.7020]
_cell_length_c [8.7030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [ZnPH4NO4]
_chemical_formula_sum '[Zn8 P8 H32 N8 O32]'
_cell_volume [863.2359]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 6 0.1477 0.8222 0.4518 1.0
Zn Zn1 2 0.3333 0.6667 0.0752 1.0
P P2 6 0.1461 0.8195 0.0719 1.0
P P3 2 0.3333 0.6667 0.4662 1.0
H H4 6 0.0110 0.5780 0.7020 1.0
H H5 6 0.0144 0.5547 0.2690 1.0
H H6 6 0.0260 0.9440 0.7890 1.0
H H7 6 0.0840 0.5740 0.8380 1.0
H H8 6 0.1100 0.5280 0.6970 1.0
H H9 2 0.0000 0.0000 0.1420 1.0
N N10 6 0.0505 0.5344 0.7537 1.0
N N11 2 0.0000 0.0000 0.2496 1.0
O O12 6 0.0252 0.8171 0.9732 1.0
O O13 6 0.0255 0.3014 0.0722 1.0
O O14 6 0.0918 0.7730 0.2374 1.0
O O15 6 0.1900 0.7141 0.0027 1.0
O O16 6 0.2283 0.5147 0.5302 1.0
O O17 2 0.3333 0.6667 0.2929 1.0
]
|
[0.213,0.213,0.492,0.665,0.431,0.372,0.431,0.213,0.213,0.818,0.926,0.58,0.926,0.629,0.665,0.823,0.901,0.792,0.665,0.838,1.0,0.908,0.801,0.627,0.373,0.351,0.345,0.343,0.295,0.295,0.291,0.287,0.286,0.279,0.253,0.253,0.244,0.24,0.235,0.228]
|
COD
|
2229264
|
B2Mg3O8Ti
|
data_[Mg6Ti2B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3013]
_cell_length_b [3.1008]
_cell_length_c [9.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg3Ti(BO4)2]
_chemical_formula_sum '[Mg6 Ti2 B4 O16]'
_cell_volume [270.8618]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1016 0.2500 0.6850 1.0
Ti Ti1 4 0.1139 0.2500 0.0717 0.5
Mg Mg2 4 0.1139 0.2500 0.0717 0.5
B B3 4 0.1708 0.2500 0.3719 1.0
O O4 4 0.0095 0.2500 0.8856 1.0
O O5 4 0.0255 0.2500 0.3644 1.0
O O6 4 0.2404 0.2500 0.5034 1.0
O O7 4 0.2497 0.7500 0.7462 1.0
]
|
[0.212,0.672,0.812,0.748,0.75,0.637,0.753,0.455,0.786,0.55,0.647,0.848,0.891,0.743,0.334,0.87,0.677,0.682,0.385,0.788,1.0,0.614,0.401,0.311,0.173,0.159,0.157,0.157,0.127,0.125,0.1,0.098,0.076,0.075,0.075,0.074,0.07,0.07,0.067,0.064]
|
COD
|
2016782
|
As3FO12Sr5
|
data_[Sr10As6O24F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.9900]
_cell_length_b [9.9900]
_cell_length_c [7.3950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sr5As3O12F]
_chemical_formula_sum '[Sr10 As6 O24 F2]'
_cell_volume [639.1456]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 6 0.0111 0.2489 0.2500 1.0
Sr Sr1 4 0.3333 0.6667 0.0013 1.0
As As2 6 0.0302 0.4002 0.7500 1.0
O O3 12 0.0897 0.3438 0.5688 1.0
O O4 6 0.1239 0.5940 0.7500 1.0
O O5 6 0.1625 0.6764 0.2500 1.0
F F6 2 0.0000 0.0000 0.2500 1.0
]
|
[0.344,0.37,0.464,0.228,0.718,0.484,0.993,0.732,0.416,0.553,0.228,0.507,0.114,0.835,0.948,0.605,0.778,0.438,0.922,0.808,1.0,0.559,0.389,0.353,0.298,0.259,0.241,0.226,0.2,0.188,0.187,0.186,0.181,0.174,0.158,0.143,0.136,0.135,0.129,0.129]
|
COD
|
2217496
|
CuH12Na2O14S2
|
data_[Na4Cu2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2345]
_cell_length_b [12.3330]
_cell_length_c [9.1822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CuH12(SO7)2]
_chemical_formula_sum '[Na4 Cu2 H24 S4 O28]'
_cell_volume [680.1446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1517 0.6490 0.3735 1.0
Cu Cu1 2 0.5000 0.0000 0.5000 1.0
H H2 4 0.1750 0.0630 0.5890 1.0
H H3 4 0.1920 0.5940 0.7860 1.0
H H4 4 0.1990 0.1270 0.4750 1.0
H H5 4 0.4090 0.6200 0.7650 1.0
H H6 4 0.4390 0.0990 0.2340 1.0
H H7 4 0.4970 0.6730 0.1540 1.0
S S8 4 0.2354 0.1385 0.9034 1.0
O O9 4 0.0935 0.2338 0.9058 1.0
O O10 4 0.1223 0.0688 0.7750 1.0
O O11 4 0.2137 0.0650 0.5024 1.0
O O12 4 0.2640 0.0768 0.0431 1.0
O O13 4 0.3313 0.6137 0.8339 1.0
O O14 4 0.4533 0.1744 0.8847 1.0
O O15 4 0.4654 0.6125 0.1751 1.0
]
|
[0.229,0.346,0.329,0.414,0.503,0.394,0.553,0.236,0.352,0.42,0.644,0.546,0.519,0.564,0.356,0.159,0.708,0.535,0.453,0.515,1.0,0.922,0.899,0.832,0.771,0.71,0.69,0.62,0.564,0.536,0.519,0.494,0.438,0.411,0.401,0.386,0.372,0.362,0.361,0.337]
|
COD
|
2104266
|
O8V4Yb
|
data_[Yb4V16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7497]
_cell_length_b [10.6244]
_cell_length_c [10.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbV4O8]
_chemical_formula_sum '[Yb4 V16 O32]'
_cell_volume [553.5398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.3675 0.6579 0.2418 1.0
V V1 4 0.1697 0.6107 0.5438 1.0
V V2 4 0.2073 0.1058 0.5818 1.0
V V3 4 0.2837 0.5970 0.9083 1.0
V V4 4 0.3033 0.1189 0.9267 1.0
O O5 4 0.0033 0.5272 0.1203 1.0
O O6 4 0.0897 0.6583 0.7028 1.0
O O7 4 0.1127 0.7114 0.9868 1.0
O O8 4 0.2180 0.0730 0.0853 1.0
O O9 4 0.2978 0.5688 0.4141 1.0
O O10 4 0.4191 0.2234 0.5400 1.0
O O11 4 0.4309 0.1588 0.7921 1.0
O O12 4 0.4789 0.5253 0.1136 1.0
]
|
[0.375,0.574,0.78,0.703,0.701,0.417,0.419,0.59,0.788,0.941,0.593,0.76,0.759,0.974,0.891,0.894,0.897,0.665,0.662,0.995,1.0,0.771,0.655,0.631,0.624,0.593,0.591,0.583,0.58,0.561,0.536,0.519,0.518,0.512,0.506,0.505,0.495,0.482,0.481,0.468]
|
COD
|
2012560
|
AlF6HHg3O2
|
data_[Al3Hg9O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2621]
_cell_length_b [7.2621]
_cell_length_c [10.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AlHg3(OF3)2]
_chemical_formula_sum '[Al3 Hg9 O6 F18]'
_cell_volume [476.8897]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 3 0.0000 0.0000 0.0000 1.0
Hg Hg1 9 0.0000 0.5000 0.0000 1.0
O O2 6 0.0000 0.0000 0.3773 1.0
F F3 18 0.0980 0.5490 0.7654 1.0
]
|
[0.397,0.564,0.84,0.926,0.684,0.84,0.747,0.835,0.564,0.329,0.431,0.835,0.397,0.713,0.713,0.78,-100,-100,-100,-100,1.0,0.891,0.79,0.765,0.667,0.565,0.149,0.142,0.07,0.069,0.056,0.052,0.052,0.05,0.036,0.007,-100,-100,-100,-100]
|
COD
|
2019640
|
Ge2NaO6Sc
|
data_[Na4Sc4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1705]
_cell_length_b [9.1545]
_cell_length_c [5.5715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaSc(GeO3)2]
_chemical_formula_sum '[Na4 Sc4 Ge8 O24]'
_cell_volume [495.2581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3034 0.2500 1.0
Sc Sc1 4 0.0000 0.0987 0.7500 1.0
Ge Ge2 8 0.2101 0.4085 0.7598 1.0
O O3 8 0.1106 0.0798 0.1369 1.0
O O4 8 0.1405 0.4901 0.9810 1.0
O O5 8 0.1411 0.2372 0.6896 1.0
]
|
[0.297,0.423,0.612,0.976,0.761,0.785,0.561,0.558,0.894,0.623,0.722,0.928,0.674,0.898,0.82,0.325,0.924,0.837,0.532,0.924,1.0,0.63,0.629,0.595,0.589,0.459,0.438,0.435,0.426,0.402,0.368,0.363,0.352,0.331,0.329,0.266,0.262,0.259,0.256,0.25]
|
COD
|
2106652
|
F7H12N3Ti
|
data_[Ti8H96N24F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [11.9597]
_cell_length_b [11.9597]
_cell_length_c [11.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [TiH12N3F7]
_chemical_formula_sum '[Ti8 H96 N24 F56]'
_cell_volume [1669.8840]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.5000 0.0000 1.0
Ti Ti1 2 0.0000 0.0000 0.0000 1.0
Ti Ti2 2 0.0000 0.0000 0.5000 1.0
H H3 16 0.0030 0.1960 0.2640 1.0
H H4 16 0.0100 0.7900 0.1680 1.0
H H5 16 0.0230 0.7110 0.2590 1.0
H H6 16 0.0750 0.2680 0.2260 1.0
H H7 16 0.2400 0.2500 0.0490 1.0
H H8 8 0.1760 0.7060 0.5000 1.0
H H9 8 0.1790 0.1870 0.5000 1.0
N N10 16 0.0121 0.2468 0.2206 1.0
N N11 8 0.2150 0.7606 0.5000 1.0
F F12 16 0.0140 0.1430 0.4330 0.25
F F13 16 0.0310 0.8840 0.4070 0.25
F F14 16 0.0533 0.5950 0.3883 1.0
F F15 16 0.0610 0.0950 0.3960 0.25
F F16 8 0.0726 0.3635 0.0000 1.0
F F17 8 0.0788 0.8674 0.0000 1.0
F F18 8 0.2399 0.2601 0.2500 1.0
F F19 4 0.0000 0.0000 0.1578 1.0
]
|
[0.332,0.332,0.164,0.164,0.236,0.233,0.481,0.289,0.594,0.689,0.475,0.689,0.786,0.563,0.645,0.642,0.642,0.563,0.534,0.782,1.0,0.949,0.874,0.863,0.779,0.776,0.761,0.725,0.536,0.519,0.483,0.364,0.285,0.264,0.262,0.261,0.252,0.226,0.217,0.216]
|
COD
|
2206440
|
H7NO13P3Ti2
|
data_[Ti8P12H28N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.9384]
_cell_length_b [9.9384]
_cell_length_c [9.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Ti2P3H7NO13]
_chemical_formula_sum '[Ti8 P12 H28 N4 O52]'
_cell_volume [981.6336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0849 0.0849 0.0849 1.0
Ti Ti1 4 0.1433 0.6433 0.8567 1.0
P P2 12 0.0443 0.2661 0.3770 1.0
H H3 12 0.0380 0.9270 0.3480 1.0
H H4 12 0.1450 0.2810 0.7660 1.0
H H5 4 0.0240 0.9760 0.4760 1.0
N N6 4 0.0733 0.9267 0.4267 1.0
O O7 12 0.0021 0.9103 0.1480 1.0
O O8 12 0.0060 0.0365 0.7042 1.0
O O9 12 0.0192 0.1803 0.2525 1.0
O O10 12 0.0826 0.8054 0.7620 1.0
O O11 4 0.2143 0.2857 0.7143 1.0
]
|
[0.315,0.315,0.375,0.375,0.171,0.705,0.705,0.171,0.588,0.588,0.937,0.696,0.937,0.548,0.548,0.548,0.812,0.812,0.528,0.528,1.0,0.94,0.508,0.501,0.5,0.493,0.491,0.489,0.439,0.435,0.42,0.412,0.41,0.402,0.397,0.397,0.395,0.39,0.379,0.367]
|
COD
|
2010930
|
AsCsO5Ti
|
data_[Cs8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4892]
_cell_length_b [6.8637]
_cell_length_c [10.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsTiAsO5]
_chemical_formula_sum '[Cs8 Ti8 As8 O40]'
_cell_volume [989.8165]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1105 0.6983 0.6229 1.0
Cs Cs1 4 0.1134 0.2859 0.3805 1.0
Ti Ti2 4 0.1277 0.0029 0.0256 1.0
Ti Ti3 4 0.2483 0.7650 0.2770 1.0
As As4 4 0.0011 0.1740 0.7819 1.0
As As5 4 0.1776 0.5011 0.0362 1.0
O O6 4 0.0147 0.9744 0.1602 1.0
O O7 4 0.0152 0.0392 0.9114 1.0
O O8 4 0.1020 0.3160 0.7620 1.0
O O9 4 0.1023 0.6924 0.3072 1.0
O O10 4 0.1107 0.3014 0.0730 1.0
O O11 4 0.1107 0.7008 0.9986 1.0
O O12 4 0.2159 0.9412 0.1661 1.0
O O13 4 0.2171 0.0572 0.9170 1.0
O O14 4 0.2442 0.9490 0.4177 1.0
O O15 4 0.2469 0.0476 0.6596 1.0
]
|
[0.238,0.702,0.821,0.364,0.606,0.352,0.604,0.372,0.337,0.235,0.473,0.613,0.356,0.907,0.381,0.657,0.672,0.485,0.546,0.978,1.0,0.909,0.909,0.903,0.86,0.785,0.78,0.743,0.734,0.67,0.662,0.625,0.621,0.619,0.582,0.555,0.553,0.547,0.544,0.543]
|
COD
|
2012741
|
H5KO9P2Zn
|
data_[K4Zn4P8H20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.4727]
_cell_length_b [7.7820]
_cell_length_c [6.5009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KZnP2H5O9]
_chemical_formula_sum '[K4 Zn4 P8 H20 O36]'
_cell_volume [782.7640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0352 0.7500 0.1183 1.0
Zn Zn1 4 0.1959 0.2500 0.9387 1.0
P P2 8 0.1361 0.5611 0.6393 1.0
H H3 8 0.0283 0.0006 0.5056 0.5
H H4 8 0.1050 0.1580 0.2670 1.0
H H5 8 0.2340 0.6680 0.1140 1.0
O O6 8 0.0754 0.5311 0.4546 1.0
O O7 8 0.1153 0.0567 0.8158 1.0
O O8 8 0.2290 0.5615 0.5710 1.0
O O9 4 0.1063 0.2500 0.1887 1.0
O O10 4 0.1124 0.7500 0.7258 1.0
O O11 4 0.2156 0.7500 0.1818 1.0
]
|
[0.518,0.81,0.662,0.431,0.303,0.207,0.756,0.683,0.811,0.311,0.229,0.644,0.935,0.519,0.235,0.644,0.394,0.687,0.647,0.833,1.0,0.668,0.543,0.512,0.46,0.345,0.337,0.322,0.321,0.307,0.272,0.243,0.242,0.23,0.223,0.219,0.204,0.201,0.189,0.186]
|
COD
|
2107297
|
F10RbY3
|
data_[Rb4Y12F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.1976]
_cell_length_b [8.1976]
_cell_length_c [13.3840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [RbY3F10]
_chemical_formula_sum '[Rb4 Y12 F40]'
_cell_volume [778.9149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.2081 1.0
Rb Rb1 2 0.3333 0.6667 0.9517 1.0
Y Y2 6 0.0107 0.5054 0.6978 1.0
Y Y3 6 0.1736 0.3472 0.4576 1.0
F F4 12 0.0032 0.3396 0.3284 1.0
F F5 6 0.0435 0.5218 0.5225 1.0
F F6 6 0.1105 0.2210 0.9894 1.0
F F7 6 0.1832 0.3664 0.6334 1.0
F F8 6 0.2218 0.4436 0.1594 1.0
F F9 2 0.3333 0.6667 0.4128 1.0
F F10 2 0.3333 0.6667 0.7412 1.0
]
|
[0.491,0.296,0.581,0.581,0.535,0.535,0.609,0.903,0.316,0.316,0.593,0.749,0.593,0.749,0.81,0.81,0.844,0.97,0.844,0.97,1.0,0.966,0.811,0.809,0.564,0.55,0.526,0.512,0.446,0.441,0.371,0.337,0.335,0.324,0.281,0.274,0.26,0.255,0.234,0.232]
|
COD
|
2021990
|
H4K2Mn3O16P4
|
data_[K4Mn6P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1944]
_cell_length_b [8.3134]
_cell_length_c [9.3798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mn3P4(HO4)4]
_chemical_formula_sum '[K4 Mn6 P8 H8 O32]'
_cell_volume [708.2824]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.4251 0.7287 0.0187 1.0
Mn Mn1 4 0.1396 0.1410 0.9985 1.0
Mn Mn2 2 0.0000 0.0000 0.5000 1.0
P P3 4 0.1036 0.6956 0.2894 1.0
P P4 4 0.3061 0.0623 0.7316 1.0
H H5 4 0.2340 0.5230 0.7270 1.0
H H6 4 0.3710 0.0030 0.2030 1.0
O O7 4 0.0092 0.7028 0.1415 1.0
O O8 4 0.0436 0.5762 0.3881 1.0
O O9 4 0.1396 0.6433 0.8603 1.0
O O10 4 0.1850 0.1249 0.6146 1.0
O O11 4 0.2613 0.6253 0.2600 1.0
O O12 4 0.2797 0.0077 0.1639 1.0
O O13 4 0.3114 0.1468 0.8746 1.0
O O14 4 0.4531 0.0485 0.6821 1.0
]
|
[0.35,0.35,0.32,0.899,0.655,0.35,0.512,0.714,0.283,0.381,0.926,0.649,0.432,0.957,0.533,0.516,0.696,0.693,0.805,0.516,1.0,0.978,0.789,0.747,0.629,0.576,0.56,0.524,0.469,0.458,0.447,0.417,0.412,0.407,0.405,0.396,0.386,0.376,0.365,0.36]
|
COD
|
2100723
|
BaGeO3
|
data_[Ba12Ge12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1895]
_cell_length_b [7.6204]
_cell_length_c [11.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2783]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGeO3]
_chemical_formula_sum '[Ba12 Ge12 O36]'
_cell_volume [1089.7626]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0838 0.2521 0.5001 1.0
Ba Ba1 4 0.2500 0.2500 0.0000 1.0
Ge Ge2 8 0.0429 0.0503 0.7508 0.5
Ge Ge3 8 0.1592 0.3371 0.2505 0.5
Ge Ge4 8 0.2047 0.5347 0.7492 0.5
O O5 8 0.0428 0.9040 0.3945 1.0
O O6 8 0.0593 0.1811 0.2490 0.5
O O7 8 0.1051 0.4340 0.1082 1.0
O O8 8 0.1700 0.1261 0.7510 0.5
O O9 8 0.1999 0.5630 0.8920 1.0
O O10 8 0.2366 0.3073 0.7530 0.5
]
|
[0.275,0.161,0.324,0.182,0.306,0.318,0.213,0.306,0.405,0.38,0.401,0.338,0.597,0.286,0.431,0.302,0.622,0.564,0.419,0.389,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2013257
|
CuH3O7V2
|
data_[V4Cu2H6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1290]
_cell_length_b [5.3070]
_cell_length_c [10.3590]
_cell_angle_alpha [99.9020]
_cell_angle_beta [101.1390]
_cell_angle_gamma [101.4950]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2CuH3O7]
_chemical_formula_sum '[V4 Cu2 H6 O14]'
_cell_volume [264.5321]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1779 0.0765 0.6689 1.0
V V1 2 0.3593 0.3309 0.2805 1.0
Cu Cu2 1 0.0000 0.5000 0.5000 1.0
Cu Cu3 1 0.5000 0.5000 0.0000 1.0
H H4 2 0.1252 0.7420 0.9350 1.0
H H5 2 0.2927 0.8542 0.4126 1.0
H H6 2 0.3161 0.8945 0.0630 1.0
O O7 2 0.0589 0.2818 0.3413 1.0
O O8 2 0.1342 0.8373 0.4541 1.0
O O9 2 0.1606 0.2201 0.8167 1.0
O O10 2 0.2810 0.3489 0.1168 1.0
O O11 2 0.2872 0.7689 0.9910 1.0
O O12 2 0.4185 0.3835 0.6261 1.0
O O13 2 0.5000 0.0682 0.2915 1.0
]
|
[0.357,0.685,0.685,0.71,0.498,0.688,0.71,0.626,0.619,0.367,0.32,0.489,0.638,0.611,0.299,0.394,0.663,0.482,0.662,0.47,1.0,0.953,0.894,0.872,0.772,0.759,0.72,0.714,0.607,0.564,0.553,0.538,0.535,0.507,0.5,0.495,0.464,0.462,0.446,0.435]
|
COD
|
2241692
|
CrMo6Na9O24
|
data_[Na18Cr2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6550]
_cell_length_b [13.5780]
_cell_length_c [7.1405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na9Cr(MoO4)6]
_chemical_formula_sum '[Na18 Cr2 Mo12 O48]'
_cell_volume [1132.8965]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1.0
Na Na1 4 0.0000 0.2313 0.7500 1.0
Na Na2 4 0.0000 0.4856 0.2500 1.0
Cr Cr3 8 0.2124 0.3402 0.6244 0.25
Na Na4 8 0.2124 0.3402 0.6244 0.75
Mo Mo5 8 0.2299 0.3915 0.1233 1.0
Mo Mo6 4 0.0000 0.2134 0.2500 1.0
O O7 8 0.0410 0.2858 0.4691 1.0
O O8 8 0.1080 0.1320 0.2510 1.0
O O9 8 0.1258 0.0853 0.8165 1.0
O O10 8 0.1542 0.4972 0.5992 1.0
O O11 8 0.1692 0.3307 0.8916 1.0
O O12 8 0.2172 0.3206 0.3204 1.0
]
|
[0.466,0.626,0.619,0.626,0.251,0.707,0.748,0.734,0.653,0.77,0.401,0.933,0.592,0.347,0.434,0.484,0.745,0.35,0.319,0.266,1.0,0.866,0.708,0.557,0.373,0.322,0.32,0.313,0.304,0.297,0.294,0.277,0.268,0.257,0.257,0.22,0.216,0.216,0.206,0.189]
|
COD
|
2228584
|
Ba2O7P2
|
data_[Ba8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2842]
_cell_length_b [5.6113]
_cell_length_c [13.7960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2P2O7]
_chemical_formula_sum '[Ba8 P8 O28]'
_cell_volume [718.7224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1399 0.7500 0.5825 1.0
Ba Ba1 4 0.1584 0.7500 0.2555 1.0
P P2 4 0.0471 0.7500 0.8149 1.0
P P3 4 0.2179 0.2500 0.4578 1.0
O O4 8 0.0955 0.5278 0.7617 1.0
O O5 8 0.1427 0.0289 0.4204 1.0
O O6 4 0.1144 0.2500 0.1674 1.0
O O7 4 0.1208 0.7500 0.9196 1.0
O O8 4 0.2271 0.2500 0.5677 1.0
]
|
[0.212,0.435,0.431,0.239,0.471,0.37,0.74,0.582,0.388,0.813,0.483,0.68,0.89,0.417,0.788,0.666,0.625,0.776,0.935,0.758,1.0,0.975,0.912,0.898,0.875,0.709,0.604,0.555,0.549,0.535,0.478,0.455,0.434,0.419,0.413,0.377,0.359,0.347,0.344,0.319]
|
COD
|
2200911
|
H4O6P2Sr
|
data_[Sr2P4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7970]
_cell_length_b [7.2060]
_cell_length_c [8.0680]
_cell_angle_alpha [97.8700]
_cell_angle_beta [104.5100]
_cell_angle_gamma [106.5500]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr(PO3)2]
_chemical_formula_sum '[Sr2 P4 O12]'
_cell_volume [304.7787]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3359 0.7136 0.5437 1.0
P P1 2 0.0494 0.2700 0.1686 1.0
P P2 2 0.3268 0.2415 0.7225 1.0
O O3 2 0.0159 0.3956 0.3198 1.0
O O4 2 0.0255 0.1826 0.6803 1.0
O O5 2 0.2053 0.1397 0.2166 1.0
O O6 2 0.2258 0.8647 0.9543 1.0
O O7 2 0.4024 0.0758 0.6454 1.0
O O8 2 0.4214 0.4288 0.6589 1.0
]
|
[0.31,0.306,0.316,0.495,0.294,0.365,0.53,0.575,0.258,0.587,0.53,0.387,0.517,0.836,0.566,0.358,0.524,0.771,0.531,0.909,1.0,0.914,0.808,0.748,0.688,0.647,0.601,0.584,0.583,0.564,0.542,0.53,0.468,0.457,0.454,0.447,0.437,0.427,0.426,0.418]
|
COD
|
2225403
|
As12Eu11Zn6
|
data_[Eu22Zn12As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [30.3100]
_cell_length_b [4.3318]
_cell_length_c [11.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7460]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Eu11(ZnAs2)6]
_chemical_formula_sum '[Eu22 Zn12 As24]'
_cell_volume [1454.9903]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0167 0.0000 0.6786 1.0
Eu Eu1 4 0.1129 0.0000 0.5110 1.0
Eu Eu2 4 0.1261 0.0000 0.0218 1.0
Eu Eu3 4 0.1981 0.0000 0.3470 1.0
Eu Eu4 4 0.2182 0.5000 0.8655 1.0
Eu Eu5 2 0.0000 0.0000 0.0000 1.0
Zn Zn6 4 0.0478 0.5000 0.2360 1.0
Zn Zn7 4 0.0991 0.5000 0.7516 1.0
Zn Zn8 4 0.2190 0.0000 0.6700 1.0
As As9 4 0.0416 0.5000 0.5095 1.0
As As10 4 0.0450 0.5000 0.8787 1.0
As As11 4 0.0862 0.0000 0.2379 1.0
As As12 4 0.1449 0.0000 0.7829 1.0
As As13 4 0.1930 0.5000 0.5472 1.0
As As14 4 0.2077 0.5000 0.1461 1.0
]
|
[0.178,0.359,0.511,0.318,0.57,0.42,0.515,0.435,0.569,0.823,0.694,0.646,0.551,0.695,0.662,0.682,0.486,0.908,0.251,0.74,1.0,0.375,0.257,0.229,0.159,0.145,0.102,0.098,0.081,0.072,0.07,0.066,0.065,0.061,0.058,0.057,0.055,0.053,0.051,0.051]
|
COD
|
2018984
|
As4Cd5Rb2
|
data_[Rb8Cd20As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [12.4320]
_cell_length_b [7.5870]
_cell_length_c [12.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2Cd5As4]
_chemical_formula_sum '[Rb8 Cd20 As16]'
_cell_volume [1179.6801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2095 0.0000 0.0000 1.0
Cd Cd1 8 0.0000 0.3496 0.6060 1.0
Cd Cd2 8 0.1465 0.3807 0.2500 1.0
Cd Cd3 4 0.0000 0.0073 0.2500 1.0
As As4 8 0.0000 0.2744 0.0990 1.0
As As5 8 0.1567 0.2469 0.7500 1.0
]
|
[0.656,0.482,0.558,0.445,0.583,0.933,0.72,0.654,0.558,0.839,0.39,0.613,0.579,0.991,0.317,0.445,0.579,0.958,0.859,0.913,1.0,0.811,0.696,0.679,0.563,0.467,0.455,0.45,0.436,0.419,0.401,0.378,0.369,0.362,0.342,0.267,0.262,0.262,0.255,0.252]
|
COD
|
2010932
|
AsCsO5Ti
|
data_[Cs8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4623]
_cell_length_b [6.8484]
_cell_length_c [10.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsTiAsO5]
_chemical_formula_sum '[Cs8 Ti8 As8 O40]'
_cell_volume [987.1803]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1102 0.6957 0.6165 1.0
Cs Cs1 4 0.1136 0.2851 0.3742 1.0
Ti Ti2 4 0.1276 0.0036 0.0263 1.0
Ti Ti3 4 0.2495 0.7669 0.2770 1.0
As As4 4 0.0007 0.1733 0.7828 1.0
As As5 4 0.1781 0.5023 0.0375 1.0
O O6 4 0.0141 0.0408 0.9147 1.0
O O7 4 0.0144 0.9783 0.1631 1.0
O O8 4 0.1014 0.3164 0.7619 1.0
O O9 4 0.1030 0.6922 0.3074 1.0
O O10 4 0.1102 0.7018 0.0021 1.0
O O11 4 0.1120 0.3022 0.0742 1.0
O O12 4 0.2168 0.0569 0.9166 1.0
O O13 4 0.2170 0.9428 0.1660 1.0
O O14 4 0.2442 0.9510 0.4170 1.0
O O15 4 0.2460 0.0473 0.6607 1.0
]
|
[0.238,0.823,0.704,0.365,0.607,0.352,0.338,0.372,0.605,0.235,0.474,0.909,0.674,0.615,0.356,0.534,0.887,0.381,0.294,0.547,1.0,0.929,0.908,0.907,0.864,0.785,0.753,0.744,0.7,0.679,0.673,0.636,0.629,0.628,0.614,0.61,0.603,0.595,0.585,0.583]
|
COD
|
2104039
|
NaO6Si2Ti
|
data_[Na2Ti2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2989]
_cell_length_b [6.5440]
_cell_length_c [6.5960]
_cell_angle_alpha [84.7400]
_cell_angle_beta [77.7000]
_cell_angle_gamma [77.7400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaTi(SiO3)2]
_chemical_formula_sum '[Na2 Ti2 Si4 O12]'
_cell_volume [218.1177]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2429 0.1965 0.3007 1.0
Ti Ti1 2 0.2575 0.5980 0.9040 1.0
Si Si2 2 0.2404 0.1220 0.7956 1.0
Si Si3 2 0.2578 0.7003 0.3848 1.0
O O4 2 0.0147 0.1390 0.6579 1.0
O O5 2 0.1477 0.3062 0.9608 1.0
O O6 2 0.1937 0.6066 0.6164 1.0
O O7 2 0.3017 0.8875 0.8924 1.0
O O8 2 0.3540 0.5357 0.2002 1.0
O O9 2 0.4826 0.8455 0.3594 1.0
]
|
[0.739,0.734,0.625,0.624,0.629,0.826,0.825,0.852,0.857,0.926,0.831,0.785,0.398,0.74,0.735,0.699,0.401,0.682,0.682,0.338,1.0,0.971,0.68,0.674,0.646,0.638,0.635,0.609,0.6,0.568,0.561,0.548,0.548,0.547,0.542,0.535,0.523,0.522,0.497,0.482]
|
COD
|
2300448
|
Al2O3
|
data_[Al12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.7582]
_cell_length_b [4.7582]
_cell_length_c [12.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al12 O18]'
_cell_volume [254.6868]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.0000 0.0000 0.1477 1.0
O O1 18 0.0000 0.3062 0.2500 1.0
]
|
[0.801,0.858,0.602,0.989,0.894,0.95,0.961,0.284,0.584,0.633,0.456,0.679,0.482,0.42,0.679,0.584,0.664,0.664,-100,-100,1.0,0.646,0.643,0.477,0.404,0.37,0.267,0.174,0.157,0.135,0.115,0.103,0.046,0.037,0.015,0.011,0.008,0.004,-100,-100]
|
COD
|
2019139
|
Cl3H12NdO6
|
data_[Nd2H24Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9850]
_cell_length_b [6.5561]
_cell_length_c [12.1439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NdH12(ClO2)3]
_chemical_formula_sum '[Nd2 H24 Cl6 O12]'
_cell_volume [505.3403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.3522 0.7500 1.0
H H1 4 0.0070 0.0300 0.3800 1.0
H H2 4 0.1780 0.0370 0.6750 1.0
H H3 4 0.2530 0.4190 0.6510 1.0
H H4 4 0.3160 0.4310 0.2360 1.0
H H5 4 0.3729 0.1670 0.0179 1.0
H H6 4 0.4410 0.2380 0.9530 1.0
Cl Cl7 4 0.2040 0.3287 0.4445 1.0
Cl Cl8 2 0.5000 0.1233 0.2500 1.0
O O9 4 0.0599 0.0742 0.6444 1.0
O O10 4 0.2653 0.4543 0.7182 1.0
O O11 4 0.3362 0.1998 0.9415 1.0
]
|
[0.411,0.517,0.302,0.519,0.996,0.716,0.526,0.526,0.623,0.289,0.425,0.414,0.289,0.768,0.546,0.636,0.487,0.49,0.849,0.769,1.0,0.717,0.707,0.674,0.66,0.648,0.635,0.624,0.582,0.577,0.563,0.548,0.542,0.525,0.515,0.507,0.504,0.502,0.489,0.479]
|
COD
|
2108027
|
Fe2O3
|
data_[Fe12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0358]
_cell_length_b [5.0358]
_cell_length_c [13.7516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Fe2O3]
_chemical_formula_sum '[Fe12 O18]'
_cell_volume [302.0117]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 12 0.0000 0.0000 0.1447 1.0
O O1 18 0.0000 0.3090 0.2500 1.0
]
|
[0.694,0.483,0.268,0.483,0.55,0.864,0.922,0.694,0.984,0.939,0.773,0.803,0.601,0.368,0.55,0.944,0.984,0.708,0.436,0.483,1.0,0.973,0.638,0.617,0.336,0.299,0.262,0.219,0.216,0.159,0.119,0.118,0.105,0.042,0.035,0.03,0.028,0.024,0.023,0.011]
|
COD
|
1560921
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0000]
_cell_length_b [8.7040]
_cell_length_c [8.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1013.3893]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2230 0.8102 1.0
P P1 8 0.1649 0.2635 0.4510 1.0
P P2 4 0.0000 0.1852 0.2450 1.0
P P3 4 0.1724 0.5000 0.0000 1.0
P P4 4 0.2020 0.0000 0.0000 1.0
O O5 8 0.0941 0.2848 0.3117 1.0
O O6 8 0.1129 0.2723 0.5956 1.0
O O7 8 0.1172 0.4188 0.8810 1.0
O O8 8 0.1483 0.0875 0.8835 1.0
O O9 8 0.2191 0.1098 0.4140 1.0
O O10 8 0.2474 0.3872 0.4178 1.0
O O11 4 0.0000 0.0309 0.3116 1.0
O O12 4 0.0000 0.2094 0.0820 1.0
]
|
[0.273,0.318,0.417,0.677,0.713,0.22,0.477,0.447,0.752,0.872,0.583,0.715,0.745,0.892,0.673,0.344,0.268,0.487,0.219,0.571,1.0,0.783,0.678,0.559,0.542,0.507,0.488,0.485,0.445,0.426,0.39,0.37,0.344,0.339,0.321,0.308,0.291,0.282,0.28,0.279]
|
COD
|
2208744
|
F7K2Ta
|
data_[K8Ta4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8155]
_cell_length_b [5.8212]
_cell_length_c [12.0041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2TaF7]
_chemical_formula_sum '[K8 Ta4 F28]'
_cell_volume [685.8901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0516 0.7500 0.3284 1.0
K K1 4 0.1389 0.7500 0.9414 1.0
Ta Ta2 4 0.2497 0.2500 0.1317 1.0
F F3 8 0.0992 0.0280 0.1227 1.0
F F4 8 0.1560 0.5320 0.5459 1.0
F F5 8 0.2060 0.5250 0.7450 1.0
F F6 4 0.1850 0.2500 0.9780 1.0
]
|
[0.588,0.236,0.201,0.341,0.534,0.366,0.575,0.331,0.548,0.525,0.389,0.63,0.317,0.833,0.745,0.556,0.129,0.784,0.858,0.801,1.0,0.927,0.814,0.805,0.733,0.73,0.686,0.663,0.628,0.617,0.609,0.568,0.553,0.535,0.525,0.487,0.477,0.462,0.448,0.442]
|
COD
|
2018253
|
H8NO11RbTe4
|
data_[Rb8Te32N8O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.0562]
_cell_length_b [6.6450]
_cell_length_c [18.7700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbTe4NO11]
_chemical_formula_sum '[Rb8 Te32 N8 O88]'
_cell_volume [2541.2350]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1049 0.3984 0.6394 0.61
Rb Rb1 4 0.0000 0.0815 0.7500 0.78
Te Te2 8 0.1456 0.1700 0.4602 1.0
Te Te3 8 0.1837 0.3098 0.9037 1.0
Te Te4 8 0.1929 0.8841 0.8140 1.0
Te Te5 8 0.1987 0.1224 0.1431 1.0
N N6 8 0.0070 0.0130 0.9090 0.5
N N7 8 0.0130 0.0350 0.0650 0.5
O O8 8 0.0400 0.4960 0.7270 1.0
O O9 8 0.0570 0.3680 0.9800 1.0
O O10 8 0.0720 0.2890 0.4165 1.0
O O11 8 0.1260 0.1000 0.9263 1.0
O O12 8 0.1410 0.1720 0.1939 1.0
O O13 8 0.1420 0.9190 0.0710 1.0
O O14 8 0.1420 0.2180 0.3470 1.0
O O15 8 0.1570 0.8590 0.2967 1.0
O O16 8 0.2370 0.4760 0.8862 1.0
O O17 8 0.2460 0.0160 0.7530 1.0
O O18 8 0.2490 0.4050 0.0375 1.0
]
|
[0.306,0.817,0.219,0.318,0.494,0.516,0.623,0.549,0.992,0.972,0.241,0.672,0.931,0.69,0.291,0.821,0.29,0.639,0.408,0.811,1.0,0.977,0.874,0.687,0.631,0.531,0.417,0.386,0.377,0.358,0.338,0.336,0.335,0.312,0.308,0.296,0.293,0.282,0.256,0.253]
|
COD
|
2232233
|
B5H2KO9
|
data_[K4B20H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6690]
_cell_length_b [9.0445]
_cell_length_c [12.2304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KB5H2O9]
_chemical_formula_sum '[K4 B20 H8 O36]'
_cell_volume [741.0152]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3480 0.5766 0.2352 1.0
B B1 4 0.0458 0.6581 0.9288 1.0
B B2 4 0.1192 0.1489 0.0252 1.0
B B3 4 0.2217 0.2019 0.2457 1.0
B B4 4 0.2421 0.0629 0.4247 1.0
B B5 4 0.4815 0.2484 0.9635 1.0
H H6 4 0.0286 0.0380 0.8828 1.0
H H7 4 0.2640 0.6777 0.4535 1.0
O O8 4 0.0327 0.7464 0.0176 1.0
O O9 4 0.0757 0.1753 0.6946 1.0
O O10 4 0.1416 0.0626 0.9409 1.0
O O11 4 0.1489 0.0895 0.3014 1.0
O O12 4 0.1858 0.5470 0.9802 1.0
O O13 4 0.2494 0.1305 0.1478 1.0
O O14 4 0.3675 0.6662 0.4472 1.0
O O15 4 0.4011 0.1467 0.5095 1.0
O O16 4 0.4141 0.2334 0.8390 1.0
]
|
[0.343,0.373,0.739,0.37,0.417,0.424,0.617,0.609,0.472,0.342,0.636,0.594,0.392,0.237,0.447,0.41,0.375,0.776,0.529,0.909,1.0,0.807,0.674,0.652,0.547,0.499,0.459,0.445,0.416,0.403,0.359,0.356,0.351,0.348,0.325,0.313,0.306,0.289,0.284,0.277]
|
COD
|
2014617
|
ClLiO2
|
data_[Li4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [4.7223]
_cell_length_b [4.7223]
_cell_length_c [10.2980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [LiClO2]
_chemical_formula_sum '[Li4 Cl4 O8]'
_cell_volume [229.6466]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1.0
Cl Cl1 4 0.0000 0.5000 0.3196 1.0
O O2 8 0.1935 0.3065 0.4075 1.0
]
|
[0.611,0.284,0.296,0.749,0.778,0.626,0.417,0.355,0.973,0.83,0.387,0.443,0.467,0.905,0.722,0.886,0.312,0.817,0.516,0.486,1.0,0.93,0.866,0.502,0.41,0.353,0.346,0.317,0.299,0.297,0.279,0.275,0.264,0.261,0.203,0.19,0.175,0.128,0.12,0.113]
|
COD
|
2015084
|
As3CsGaH5O12
|
data_[Cs4Ga4As12H20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.7140]
_cell_length_b [14.6740]
_cell_length_c [15.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsGaAs3H5O12]
_chemical_formula_sum '[Cs4 Ga4 As12 H20 O48]'
_cell_volume [1047.0549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1.0
Ga Ga1 4 0.0000 0.1430 0.2500 1.0
As As2 8 0.0265 0.2834 0.8772 1.0
As As3 4 0.0000 0.4934 0.2500 1.0
H H4 8 0.1730 0.3710 0.3090 1.0
H H5 8 0.1810 0.3200 0.0780 1.0
H H6 8 0.1830 0.2630 0.5180 0.5
O O7 8 0.0923 0.3137 0.5237 1.0
O O8 8 0.1607 0.4251 0.3296 1.0
O O9 8 0.1736 0.1768 0.8903 1.0
O O10 8 0.2208 0.1413 0.1445 1.0
O O11 8 0.2434 0.5500 0.1960 1.0
O O12 8 0.2462 0.2612 0.6960 1.0
]
|
[0.378,0.534,0.737,0.418,0.694,0.548,0.447,0.99,0.675,0.893,0.682,0.51,0.453,0.965,0.921,0.563,0.287,0.894,0.679,0.872,1.0,0.992,0.973,0.851,0.822,0.726,0.569,0.541,0.529,0.52,0.504,0.474,0.469,0.465,0.463,0.421,0.406,0.379,0.361,0.338]
|
COD
|
2213127
|
Cl5Cs3Zn
|
data_[Cs12Zn4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.2421]
_cell_length_b [9.2421]
_cell_length_c [14.4928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3ZnCl5]
_chemical_formula_sum '[Cs12 Zn4 Cl20]'
_cell_volume [1237.9230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.1658 0.3342 0.5000 1.0
Cs Cs1 4 0.0000 0.0000 0.2500 1.0
Zn Zn2 4 0.0000 0.5000 0.2500 1.0
Cl Cl3 16 0.1392 0.3608 0.1577 1.0
Cl Cl4 4 0.0000 0.0000 0.0000 1.0
]
|
[0.808,0.559,0.876,0.686,0.411,0.44,0.653,0.952,0.469,0.632,0.727,0.882,0.881,0.949,0.676,0.97,0.421,0.752,0.894,0.911,1.0,0.924,0.813,0.797,0.791,0.789,0.767,0.755,0.752,0.694,0.639,0.596,0.595,0.569,0.474,0.452,0.437,0.394,0.358,0.326]
|
COD
|
2012692
|
Nb2PRbS10
|
data_[Rb2Nb4P2S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1080]
_cell_length_b [7.5290]
_cell_length_c [12.9849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [RbNb2PS10]
_chemical_formula_sum '[Rb2 Nb4 P2 S20]'
_cell_volume [662.1751]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2657 0.0072 0.0101 1.0
Nb Nb1 2 0.7204 0.4376 0.2854 1.0
Nb Nb2 2 0.7265 0.4383 0.9969 1.0
P P3 2 0.8745 0.0986 0.1698 1.0
S S4 2 0.0790 0.0878 0.7161 1.0
S S5 2 0.4633 0.3723 0.3720 1.0
S S6 2 0.4636 0.3697 0.8269 1.0
S S7 2 0.4674 0.4494 0.0990 1.0
S S8 2 0.6581 0.3383 0.6299 1.0
S S9 2 0.6823 0.1003 0.2590 1.0
S S10 2 0.7294 0.0928 0.0064 1.0
S S11 2 0.9802 0.3642 0.4630 1.0
S S12 2 0.9831 0.3577 0.1859 1.0
S S13 2 0.9916 0.3854 0.9066 1.0
]
|
[0.364,0.601,0.737,0.262,0.904,0.309,0.196,0.752,0.145,0.468,0.468,0.443,0.453,0.856,0.623,0.64,0.618,0.468,0.657,0.655,1.0,0.712,0.659,0.629,0.614,0.511,0.495,0.479,0.463,0.44,0.438,0.4,0.385,0.375,0.37,0.366,0.365,0.36,0.357,0.319]
|
COD
|
2312481
|
BrCoH15N7O5
|
data_[Co4H60Br4N28O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.0056]
_cell_length_b [7.4101]
_cell_length_c [9.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoH15BrN7O5]
_chemical_formula_sum '[Co4 H60 Br4 N28 O20]'
_cell_volume [1076.3816]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1310 0.2500 0.7900 1.0
H H1 8 0.0028 0.0921 0.8774 1.0
H H2 8 0.0067 0.0610 0.7293 1.0
H H3 8 0.0638 0.5417 0.8217 1.0
H H4 8 0.0874 0.1581 0.5579 0.5
H H5 8 0.0971 0.1468 0.5568 0.5
H H6 8 0.1755 0.2387 0.5480 0.5
H H7 8 0.1970 0.5465 0.7719 1.0
H H8 8 0.2421 0.5657 0.3510 1.0
H H9 8 0.2443 0.5793 0.2013 1.0
Br Br10 4 0.1515 0.7500 0.0162 1.0
N N11 8 0.0385 0.0651 0.8069 1.0
N N12 8 0.2230 0.0613 0.7767 1.0
N N13 4 0.0916 0.7500 0.5031 1.0
N N14 4 0.1214 0.2500 0.5848 1.0
N N15 4 0.1451 0.2500 0.9886 1.0
O O16 8 0.0911 0.6049 0.4399 1.0
O O17 4 0.0793 0.2500 0.0635 1.0
O O18 4 0.0939 0.7500 0.6312 1.0
O O19 4 0.2189 0.2500 0.0392 1.0
]
|
[0.546,0.203,0.588,0.412,0.315,0.275,0.263,0.121,0.243,0.409,0.634,0.333,0.461,0.702,0.894,0.709,0.564,0.357,0.945,0.738,1.0,0.96,0.952,0.499,0.488,0.426,0.395,0.371,0.322,0.306,0.284,0.275,0.25,0.245,0.236,0.222,0.218,0.194,0.191,0.19]
|
COD
|
2239823
|
Hg2O4S
|
data_[Hg4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.2771]
_cell_length_b [4.4290]
_cell_length_c [8.3596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Hg2SO4]
_chemical_formula_sum '[Hg4 S2 O8]'
_cell_volume [232.3059]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.1932 0.0529 0.9797 1.0
S S1 2 0.5000 0.4326 0.7500 1.0
O O2 4 0.3057 0.3901 0.2414 1.0
O O3 4 0.4962 0.2280 0.8942 1.0
]
|
[0.288,0.699,0.515,0.747,0.236,0.157,0.481,0.677,0.769,0.481,0.452,0.543,0.72,0.702,0.882,0.326,0.907,0.747,0.535,0.788,1.0,0.899,0.716,0.677,0.675,0.654,0.618,0.616,0.572,0.544,0.524,0.522,0.514,0.508,0.489,0.485,0.421,0.415,0.387,0.382]
|
COD
|
2108489
|
CaCu6O18P4Rb2
|
data_[Rb4Ca2Cu12P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.8913]
_cell_length_b [5.6406]
_cell_length_c [8.3591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb2CaCu6(P2O9)2]
_chemical_formula_sum '[Rb4 Ca2 Cu12 P8 O36]'
_cell_volume [794.5682]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2099 0.7062 0.8425 1.0
Ca Ca1 2 0.0000 0.6753 0.0000 1.0
Cu Cu2 4 0.0840 0.1822 0.2256 1.0
Cu Cu3 4 0.1786 0.2418 0.5273 1.0
Cu Cu4 2 0.0000 0.4130 0.5000 1.0
Cu Cu5 2 0.0000 0.9211 0.5000 1.0
P P6 4 0.0899 0.2069 0.8517 1.0
P P7 4 0.1448 0.7009 0.3518 1.0
O O8 4 0.0236 0.3856 0.7946 1.0
O O9 4 0.0572 0.9565 0.8429 1.0
O O10 4 0.0730 0.1655 0.4508 1.0
O O11 4 0.0762 0.6756 0.4677 1.0
O O12 4 0.1138 0.8236 0.1953 1.0
O O13 4 0.1178 0.2838 0.0248 1.0
O O14 4 0.1636 0.2304 0.7549 1.0
O O15 4 0.1746 0.4485 0.3216 1.0
O O16 4 0.2114 0.8504 0.4381 1.0
]
|
[0.237,0.354,0.791,0.482,0.556,0.669,0.833,0.37,0.714,0.506,0.736,0.506,0.739,0.477,0.37,0.833,0.738,0.639,0.518,0.918,1.0,0.976,0.951,0.7,0.487,0.443,0.418,0.384,0.352,0.341,0.319,0.296,0.263,0.256,0.238,0.215,0.202,0.202,0.2,0.194]
|
COD
|
2211811
|
Al10O20SiSr3
|
data_[Sr6Al20Si2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1438]
_cell_length_b [11.1858]
_cell_length_c [4.9018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Al10SiO20]
_chemical_formula_sum '[Sr6 Al20 Si2 O40]'
_cell_volume [789.0873]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2163 0.0000 0.7386 1.0
Sr Sr1 2 0.0000 0.5000 0.0000 1.0
Al Al2 4 0.0000 0.1287 0.5000 1.0
Al Al3 2 0.0000 0.0000 0.0000 1.0
Al Al4 8 0.1361 0.2124 0.1627 0.875
Si Si5 8 0.1361 0.2124 0.1627 0.125
Al Al6 8 0.1447 0.3623 0.6561 0.875
Si Si7 8 0.1447 0.3623 0.6561 0.125
O O8 8 0.0730 0.1206 0.8892 1.0
O O9 8 0.0836 0.2477 0.4294 1.0
O O10 8 0.1402 0.3530 0.0061 1.0
O O11 8 0.2404 0.1410 0.3245 1.0
O O12 4 0.0656 0.0000 0.3873 1.0
O O13 4 0.0992 0.5000 0.5207 1.0
]
|
[0.527,0.983,0.417,0.903,0.701,0.95,0.424,0.784,0.433,0.811,0.446,0.688,0.587,0.891,0.774,0.908,0.544,0.628,0.341,0.341,1.0,0.892,0.783,0.747,0.701,0.658,0.628,0.607,0.58,0.576,0.573,0.563,0.541,0.536,0.534,0.524,0.521,0.516,0.514,0.496]
|
COD
|
1560952
|
NdO14P5
|
data_[Nd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7640]
_cell_length_b [8.9900]
_cell_length_c [13.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdP5O14]
_chemical_formula_sum '[Nd4 P20 O56]'
_cell_volume [1026.8721]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2772 0.1905 0.9987 1.0
P P1 4 0.0071 0.0025 0.1745 1.0
P P2 4 0.2255 0.5518 0.1633 1.0
P P3 4 0.2455 0.5482 0.8353 1.0
P P4 4 0.3133 0.7462 0.5003 1.0
P P5 4 0.4913 0.5064 0.2950 1.0
O O6 4 0.0779 0.1226 0.1149 1.0
O O7 4 0.0834 0.1152 0.8754 1.0
O O8 4 0.0898 0.5821 0.2366 1.0
O O9 4 0.1342 0.5807 0.7428 1.0
O O10 4 0.2055 0.6851 0.0880 1.0
O O11 4 0.2200 0.0902 0.3894 1.0
O O12 4 0.2226 0.6915 0.9000 1.0
O O13 4 0.2304 0.0938 0.6162 1.0
O O14 4 0.2898 0.5850 0.5015 1.0
O O15 4 0.3710 0.5986 0.2259 1.0
O O16 4 0.4083 0.5696 0.7930 1.0
O O17 4 0.4134 0.1147 0.8481 1.0
O O18 4 0.4164 0.1189 0.1506 1.0
O O19 4 0.4674 0.6860 0.0068 1.0
]
|
[0.267,0.462,0.273,0.339,0.567,0.342,0.27,0.563,0.519,0.903,0.627,0.225,0.668,0.648,0.662,0.901,0.467,0.671,0.881,0.662,1.0,0.72,0.573,0.557,0.482,0.47,0.444,0.42,0.409,0.349,0.348,0.339,0.33,0.32,0.319,0.312,0.287,0.283,0.282,0.28]
|
COD
|
1560883
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.9580]
_cell_length_b [8.7230]
_cell_length_c [8.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1008.3641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2774 0.3098 1.0
P P1 8 0.1652 0.2363 0.9508 1.0
P P2 4 0.0000 0.3148 0.7451 1.0
P P3 4 0.1722 0.0000 0.5000 1.0
P P4 4 0.2023 0.5000 0.5000 1.0
O O5 8 0.0932 0.2151 0.8123 1.0
O O6 8 0.1123 0.2274 0.0952 1.0
O O7 8 0.1167 0.0804 0.3809 1.0
O O8 8 0.1486 0.4127 0.3830 1.0
O O9 8 0.2189 0.3909 0.9137 1.0
O O10 8 0.2479 0.1130 0.9168 1.0
O O11 4 0.0000 0.2917 0.5821 1.0
O O12 4 0.0000 0.4676 0.8119 1.0
]
|
[0.273,0.417,0.676,0.478,0.449,0.221,0.711,0.753,0.745,0.872,0.583,0.89,0.999,0.345,0.715,0.486,0.219,0.572,0.339,0.507,1.0,0.739,0.572,0.556,0.551,0.532,0.532,0.447,0.43,0.416,0.368,0.352,0.34,0.335,0.334,0.317,0.294,0.287,0.285,0.247]
|
COD
|
2007633
|
CsO2Sb
|
data_[Cs4Sb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.1023]
_cell_length_b [9.7724]
_cell_length_c [5.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsSbO2]
_chemical_formula_sum '[Cs4 Sb4 O8]'
_cell_volume [374.8426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3522 0.7500 1.0
Sb Sb1 4 0.0000 0.0803 0.2500 1.0
O O2 8 0.1695 0.0437 0.7015 1.0
]
|
[0.353,0.429,0.418,0.799,0.422,0.892,0.678,0.793,0.449,0.641,0.902,0.754,0.951,0.765,0.817,0.927,0.738,0.669,0.808,0.738,1.0,0.791,0.722,0.691,0.683,0.556,0.532,0.526,0.5,0.454,0.444,0.405,0.403,0.399,0.393,0.382,0.374,0.367,0.28,0.257]
|
COD
|
2236696
|
CaH2O8Si2Zn2
|
data_[Ca4Zn8Si8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [12.5300]
_cell_length_b [6.3056]
_cell_length_c [8.5620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [CaZn2Si2(HO4)2]
_chemical_formula_sum '[Ca4 Zn8 Si8 H8 O32]'
_cell_volume [676.4765]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0188 1.0
Zn Zn1 8 0.2478 0.2445 0.6349 1.0
Si Si2 8 0.1183 0.0027 0.3941 1.0
H H3 8 0.0350 0.4480 0.2000 1.0
O O4 8 0.1231 0.2992 0.0100 1.0
O O5 8 0.1274 0.2199 0.4927 1.0
O O6 8 0.2060 0.4952 0.7535 1.0
O O7 4 0.0000 0.0000 0.3037 1.0
O O8 4 0.0000 0.0000 0.7518 1.0
]
|
[0.83,0.85,0.85,0.425,0.425,0.65,0.425,0.425,0.655,0.655,0.511,0.511,0.634,0.634,0.672,0.672,0.83,0.634,0.634,0.511,1.0,0.946,0.929,0.704,0.677,0.649,0.54,0.537,0.491,0.49,0.471,0.464,0.46,0.443,0.35,0.325,0.253,0.233,0.223,0.22]
|
COD
|
2228059
|
Br10Ta2
|
data_[Ta12Br60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.4330]
_cell_length_b [18.7750]
_cell_length_c [6.2034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaBr5]
_chemical_formula_sum '[Ta12 Br60]'
_cell_volume [2263.1621]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1668 0.1107 0.9791 1.0
Ta Ta1 4 0.0000 0.3893 0.5000 1.0
Br Br2 8 0.0561 0.3077 0.7446 1.0
Br Br3 8 0.0647 0.0983 0.7436 1.0
Br Br4 8 0.1021 0.4019 0.2729 1.0
Br Br5 8 0.1108 0.1920 0.2210 1.0
Br Br6 8 0.2228 0.1920 0.7378 1.0
Br Br7 8 0.2310 0.4019 0.7857 1.0
Br Br8 4 0.0524 0.5000 0.7294 1.0
Br Br9 4 0.1142 0.0000 0.2034 1.0
Br Br10 4 0.2190 0.0000 0.7544 1.0
]
|
[0.773,0.629,0.293,0.642,0.622,0.634,0.657,0.146,0.831,0.491,0.293,0.329,0.665,0.768,0.454,0.871,0.898,0.666,0.187,0.445,1.0,0.971,0.588,0.569,0.546,0.447,0.412,0.271,0.251,0.235,0.225,0.176,0.174,0.143,0.12,0.12,0.118,0.113,0.112,0.111]
|
COD
|
2216715
|
Ba3Cr2O8
|
data_[Ba9Cr6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7450]
_cell_length_b [5.7450]
_cell_length_c [21.3883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Cr2O8]
_chemical_formula_sum '[Ba9 Cr6 O24]'
_cell_volume [611.3458]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2059 1.0
Ba Ba1 3 0.0000 0.0000 0.0000 1.0
Cr Cr2 6 0.0000 0.0000 0.4070 1.0
O O3 18 0.0100 0.5050 0.2320 1.0
O O4 6 0.0000 0.0000 0.3287 1.0
]
|
[0.54,0.707,0.633,0.63,0.785,0.679,0.404,0.373,0.857,0.95,0.42,0.782,0.305,0.685,0.898,0.668,-100,-100,-100,-100,1.0,0.942,0.524,0.187,0.093,0.069,0.038,0.033,0.03,0.027,0.01,0.005,0.005,0.002,0.0,0.0,-100,-100,-100,-100]
|
COD
|
2107522
|
O3PbTi
|
data_[Ti1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9043]
_cell_length_b [3.9043]
_cell_length_c [4.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TiPbO3]
_chemical_formula_sum '[Ti1 Pb1 O3]'
_cell_volume [63.1190]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5368 1.0
Pb Pb1 1 0.0000 0.0000 0.0000 1.0
O O2 2 0.0000 0.5000 0.6090 1.0
O O3 1 0.5000 0.5000 0.1100 1.0
]
|
[0.754,0.73,0.636,0.616,0.636,0.73,0.616,0.807,0.936,0.852,0.858,0.807,0.852,0.936,0.754,0.903,0.783,0.903,0.754,0.958,1.0,0.953,0.943,0.922,0.919,0.877,0.872,0.841,0.806,0.777,0.771,0.768,0.76,0.717,0.684,0.592,0.576,0.567,0.565,0.559]
|
COD
|
4328658
|
Cu2S4SnZn
|
data_[Zn2Cu4Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4342]
_cell_length_b [5.4342]
_cell_length_c [10.8496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ZnCu2SnS4]
_chemical_formula_sum '[Zn2 Cu4 Sn2 S8]'
_cell_volume [320.3944]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.5000 0.7500 1.0
Cu Cu1 2 0.0000 0.0000 0.0000 1.0
Cu Cu2 2 0.0000 0.5000 0.2500 1.0
Sn Sn3 2 0.0000 0.0000 0.5000 1.0
S S4 8 0.2434 0.2438 0.8718 1.0
]
|
[0.9,0.848,0.592,0.875,0.623,0.849,0.684,0.654,0.654,0.769,0.875,0.9,0.411,0.316,0.624,0.692,0.499,0.748,0.568,0.421,1.0,0.783,0.704,0.641,0.636,0.632,0.579,0.53,0.419,0.419,0.384,0.314,0.296,0.295,0.269,0.091,0.089,0.085,0.085,0.084]
|
COD
|
2011157
|
H2K2O10Si3Ti
|
data_[K8Ti4Si12H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1543]
_cell_length_b [9.9408]
_cell_length_c [12.9460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2TiSi3(HO5)2]
_chemical_formula_sum '[K8 Ti4 Si12 H8 O40]'
_cell_volume [920.7126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1517 0.7940 0.6347 1.0
K K1 4 0.2047 0.9327 0.9212 1.0
Ti Ti2 4 0.2409 0.4540 0.7116 1.0
Si Si3 4 0.0069 0.8207 0.1733 1.0
Si Si4 4 0.0814 0.1428 0.6684 1.0
Si Si5 4 0.2313 0.5379 0.9534 1.0
H H6 4 0.0260 0.8470 0.3970 1.0
H H7 4 0.1580 0.7300 0.4090 1.0
O O8 4 0.0109 0.5599 0.7383 1.0
O O9 4 0.0201 0.6011 0.9413 1.0
O O10 4 0.0493 0.6635 0.1911 1.0
O O11 4 0.0723 0.3020 0.6896 1.0
O O12 4 0.1025 0.3860 0.2301 1.0
O O13 4 0.1235 0.3372 0.4294 1.0
O O14 4 0.1244 0.8170 0.4343 1.0
O O15 4 0.2008 0.9041 0.1501 1.0
O O16 4 0.2292 0.5138 0.5681 1.0
O O17 4 0.2447 0.5753 0.3643 1.0
]
|
[0.337,0.342,0.641,0.605,0.844,0.351,0.351,0.309,0.632,0.567,0.33,0.514,0.336,0.514,0.851,0.621,0.467,0.509,0.566,0.566,1.0,0.615,0.556,0.41,0.365,0.356,0.339,0.336,0.296,0.268,0.258,0.251,0.247,0.244,0.233,0.232,0.221,0.214,0.21,0.21]
|
COD
|
1560890
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7160]
_cell_length_b [8.9270]
_cell_length_c [12.9620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1008.5438]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2229 0.1901 0.5009 1.0
P P1 4 0.0055 0.5037 0.2023 1.0
P P2 4 0.1852 0.7450 0.9999 1.0
P P3 4 0.2574 0.5477 0.6652 1.0
P P4 4 0.2695 0.5507 0.3355 1.0
P P5 4 0.4956 0.0021 0.3277 1.0
O O6 4 0.0309 0.6872 0.4964 1.0
O O7 4 0.0869 0.1175 0.3522 1.0
O O8 4 0.0876 0.1170 0.6489 1.0
O O9 4 0.0967 0.5780 0.7124 1.0
O O10 4 0.1228 0.5946 0.2748 1.0
O O11 4 0.2103 0.5830 0.9998 1.0
O O12 4 0.2686 0.0959 0.8852 1.0
O O13 4 0.2763 0.0957 0.1113 1.0
O O14 4 0.2800 0.6901 0.5970 1.0
O O15 4 0.2912 0.6868 0.4095 1.0
O O16 4 0.3726 0.5816 0.7540 1.0
O O17 4 0.4021 0.5832 0.2589 1.0
O O18 4 0.4177 0.1170 0.6201 1.0
O O19 4 0.4201 0.1221 0.3859 1.0
]
|
[0.269,0.273,0.273,0.342,0.342,0.569,0.46,0.522,0.226,0.67,0.522,0.569,0.464,0.669,0.669,0.631,0.91,0.478,0.67,0.478,1.0,0.837,0.766,0.753,0.635,0.602,0.568,0.567,0.542,0.529,0.514,0.508,0.488,0.482,0.455,0.452,0.42,0.406,0.402,0.384]
|
COD
|
2243893
|
H12LiNa3O14S2
|
data_[Na18Li6H72S12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.4337]
_cell_length_b [8.4337]
_cell_length_c [30.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na3LiH12(SO7)2]
_chemical_formula_sum '[Na18 Li6 H72 S12 O84]'
_cell_volume [1862.4169]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 18 0.0320 0.2669 0.5607 1.0
Li Li1 6 0.0000 0.0000 0.3202 1.0
H H2 18 0.0193 0.6757 0.2698 1.0
H H3 18 0.0470 0.6130 0.5201 1.0
H H4 18 0.1080 0.3650 0.9880 1.0
H H5 18 0.1453 0.4557 0.7946 1.0
S S6 6 0.0000 0.0000 0.2097 1.0
S S7 6 0.0000 0.0000 0.4591 1.0
O O8 18 0.0581 0.1862 0.9426 1.0
O O9 18 0.1251 0.4279 0.7684 1.0
O O10 18 0.1459 0.4305 0.0097 1.0
O O11 18 0.1772 0.0291 0.1929 1.0
O O12 6 0.0000 0.0000 0.0079 1.0
O O13 6 0.0000 0.0000 0.2576 1.0
]
|
[0.813,0.724,0.698,0.673,0.842,0.362,0.464,0.452,0.422,0.738,0.945,0.661,0.92,0.798,0.947,0.928,0.903,0.657,0.515,0.719,1.0,0.931,0.907,0.868,0.852,0.612,0.583,0.558,0.405,0.395,0.377,0.352,0.329,0.321,0.233,0.218,0.216,0.21,0.205,0.195]
|
COD
|
2012092
|
C4AgK3N4S4
|
data_[K12Ag4C16S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.3430]
_cell_length_b [12.7780]
_cell_length_c [7.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3AgC4(SN)4]
_chemical_formula_sum '[K12 Ag4 C16 S16 N16]'
_cell_volume [1393.8159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0263 0.2477 0.0345 1.0
K K1 4 0.2997 0.5087 0.1503 1.0
K K2 4 0.4785 0.7436 0.9113 1.0
Ag Ag3 4 0.2213 0.0134 0.1315 1.0
C C4 4 0.0572 0.5316 0.2637 1.0
C C5 4 0.2240 0.7273 0.7866 1.0
C C6 4 0.3110 0.2465 0.3050 1.0
C C7 4 0.4604 0.0282 0.2415 1.0
S S8 4 0.1273 0.0713 0.8226 1.0
S S9 4 0.1446 0.6329 0.7858 1.0
S S10 4 0.2216 0.1724 0.3353 1.0
S S11 4 0.3879 0.5556 0.6169 1.0
N N12 4 0.0086 0.6026 0.2217 1.0
N N13 4 0.2795 0.7077 0.2881 1.0
N N14 4 0.3722 0.1994 0.7845 1.0
N N15 4 0.4877 0.5857 0.1710 1.0
]
|
[0.262,0.31,0.355,0.544,0.229,0.34,0.309,0.625,0.86,0.141,0.303,0.814,0.531,0.526,0.544,0.323,0.559,0.72,0.668,0.71,1.0,0.779,0.635,0.585,0.496,0.49,0.443,0.422,0.421,0.39,0.385,0.377,0.377,0.375,0.349,0.347,0.327,0.326,0.326,0.318]
|
COD
|
2105141
|
CCu2O5
|
data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1155]
_cell_length_b [12.0064]
_cell_length_c [9.2295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [343.1189]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.1248 0.2109 0.9979 1.0
Cu Cu1 4 0.3752 0.6058 0.2330 1.0
C C2 4 0.4510 0.6415 0.7709 1.0
O O3 4 0.1020 0.1490 0.4058 1.0
O O4 4 0.1450 0.0800 0.1205 1.0
O O5 4 0.3310 0.6330 0.6330 1.0
O O6 4 0.3680 0.0573 0.6601 1.0
O O7 4 0.4300 0.7332 0.8424 1.0
]
|
[0.669,0.669,0.196,0.196,0.196,0.196,0.73,0.73,0.196,0.196,0.196,0.669,0.669,0.666,0.693,0.693,0.666,0.813,0.813,0.666,1.0,0.996,0.686,0.685,0.684,0.68,0.556,0.554,0.512,0.507,0.502,0.416,0.414,0.375,0.373,0.362,0.361,0.345,0.337,0.278]
|
COD
|
2232654
|
BrOPr
|
data_[Pr2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0671]
_cell_length_b [4.0671]
_cell_length_c [7.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrBrO]
_chemical_formula_sum '[Pr2 Br2 O2]'
_cell_volume [123.5123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.8424 1.0
Br Br1 2 0.0000 0.5000 0.3591 1.0
O O2 2 0.0000 0.0000 0.0000 1.0
]
|
[0.361,0.495,0.345,0.72,0.625,0.655,0.818,0.826,0.542,0.85,0.6,0.757,0.942,0.946,0.806,0.439,0.991,0.537,0.896,0.265,1.0,0.879,0.788,0.57,0.552,0.435,0.399,0.395,0.377,0.31,0.261,0.26,0.204,0.192,0.171,0.139,0.129,0.109,0.105,0.072]
|
COD
|
2202676
|
Cu2H12N8O10
|
data_[Cu8H48N32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1677]
_cell_length_b [8.5716]
_cell_length_c [13.8499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0240]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuH6N4O5]
_chemical_formula_sum '[Cu8 H48 N32 O40]'
_cell_volume [1392.5365]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.0500 0.4160 0.9551 1.0
H H1 8 0.0847 0.0156 0.4312 1.0
H H2 8 0.1090 0.3240 0.8140 1.0
H H3 8 0.1432 0.1091 0.3805 1.0
H H4 8 0.1584 0.0892 0.7060 1.0
H H5 8 0.1790 0.2380 0.8810 1.0
H H6 8 0.2156 0.0099 0.1568 1.0
N N7 8 0.0670 0.2525 0.4494 1.0
N N8 8 0.1035 0.1046 0.4155 1.0
N N9 8 0.1828 0.4786 0.1807 1.0
N N10 8 0.2163 0.0355 0.7125 1.0
O O11 8 0.0080 0.2356 0.5002 1.0
O O12 8 0.0954 0.6205 0.9257 1.0
O O13 8 0.1004 0.4400 0.6756 1.0
O O14 8 0.1246 0.7082 0.3673 1.0
O O15 8 0.1837 0.4111 0.1004 1.0
]
|
[0.37,0.516,0.498,0.777,0.665,0.159,0.717,0.31,0.931,0.753,0.54,0.69,0.612,0.286,0.667,0.943,0.564,0.615,0.669,0.216,1.0,0.707,0.686,0.576,0.511,0.391,0.385,0.308,0.248,0.235,0.227,0.203,0.2,0.197,0.192,0.182,0.178,0.174,0.173,0.166]
|
COD
|
2210014
|
Ir3MgSi7
|
data_[Mg6Si42Ir18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.5232]
_cell_length_b [7.5232]
_cell_length_c [19.9590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [MgSi7Ir3]
_chemical_formula_sum '[Mg6 Si42 Ir18]'
_cell_volume [978.3058]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.0000 1.0
Si Si1 36 0.0130 0.8092 0.6372 1.0
Si Si2 6 0.0000 0.0000 0.2500 1.0
Ir Ir3 18 0.0000 0.3238 0.2500 1.0
]
|
[0.487,0.95,0.978,0.955,0.579,0.962,0.868,0.408,0.698,0.901,0.945,0.931,0.89,0.636,0.915,0.598,0.291,0.599,0.624,0.676,1.0,0.984,0.865,0.765,0.719,0.422,0.239,0.206,0.067,0.065,0.047,0.036,0.027,0.019,0.008,0.006,0.005,0.002,0.002,0.001]
|
COD
|
2300639
|
FFeO3Se
|
data_[Fe4Se4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9560]
_cell_length_b [5.2020]
_cell_length_c [12.3767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSeO3F]
_chemical_formula_sum '[Fe4 Se4 O12 F4]'
_cell_volume [307.4810]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3878 0.7443 0.9283 1.0
Se Se1 4 0.1835 0.6401 0.6655 1.0
O O2 4 0.0148 0.6210 0.3468 1.0
O O3 4 0.3836 0.5610 0.5746 1.0
O O4 4 0.4087 0.5780 0.7917 1.0
F F5 4 0.2584 0.0717 0.4904 1.0
]
|
[0.281,0.314,0.568,0.651,0.612,0.532,0.393,0.796,0.277,0.392,0.435,0.385,0.449,0.668,0.297,0.808,0.605,0.309,0.687,0.414,1.0,0.757,0.639,0.631,0.618,0.569,0.559,0.528,0.493,0.457,0.392,0.377,0.376,0.372,0.354,0.354,0.336,0.306,0.282,0.255]
|
COD
|
2104215
|
B6Ce
|
data_[Ce1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1429]
_cell_length_b [4.1429]
_cell_length_c [4.1429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeB6]
_chemical_formula_sum '[Ce1 B6]'
_cell_volume [71.1061]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.5000 0.5000 0.5000 1.0
B B1 6 0.0000 0.0000 0.2992 1.0
]
|
[0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.339,0.417,0.417,0.417,0.417,0.417,0.417,0.417,0.485,0.485,0.485,0.485,0.485,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.983,0.983,0.983,0.982,0.982,0.982,0.982,0.968,0.968,0.968,0.968,0.968]
|
COD
|
2215686
|
Ca9CrO28P7
|
data_[Ca54Cr6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.3272]
_cell_length_b [10.3272]
_cell_length_c [37.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca9Cr(PO4)7]
_chemical_formula_sum '[Ca54 Cr6 P42 O168]'
_cell_volume [3429.6054]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 18 0.0554 0.5188 0.9937 1.0
Ca Ca1 18 0.0555 0.5206 0.1006 1.0
Ca Ca2 18 0.1758 0.3777 0.7331 1.0
Cr Cr3 6 0.0000 0.0000 0.0020 1.0
P P4 18 0.0156 0.5240 0.8040 1.0
P P5 18 0.1539 0.3425 0.5323 1.0
P P6 6 0.0000 0.0000 0.2706 1.0
O O7 18 0.0038 0.2782 0.6142 1.0
O O8 18 0.0107 0.1467 0.7580 1.0
O O9 18 0.0146 0.2864 0.8790 1.0
O O10 18 0.0164 0.2525 0.1225 1.0
O O11 18 0.0602 0.4846 0.3423 1.0
O O12 18 0.0752 0.1692 0.5380 1.0
O O13 18 0.1122 0.4133 0.0528 1.0
O O14 18 0.1730 0.0831 0.9674 1.0
O O15 18 0.1842 0.3779 0.4925 1.0
O O16 6 0.0000 0.0000 0.3120 1.0
]
|
[0.829,0.97,0.605,0.601,0.725,0.579,0.714,0.559,0.895,0.635,0.973,0.884,0.899,0.745,0.885,0.648,0.758,0.591,0.343,0.294,1.0,0.963,0.875,0.264,0.24,0.229,0.228,0.227,0.222,0.214,0.155,0.146,0.141,0.134,0.132,0.124,0.104,0.096,0.094,0.089]
|
COD
|
2022887
|
CsI4
|
data_[Cs4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2978]
_cell_length_b [8.4056]
_cell_length_c [10.0857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsI4]
_chemical_formula_sum '[Cs4 I16]'
_cell_volume [708.3692]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2210 0.1181 0.3099 1.0
I I1 4 0.0530 0.6520 0.0004 1.0
I I2 4 0.1742 0.0040 0.9504 1.0
I I3 4 0.3897 0.7195 0.3984 1.0
I I4 4 0.4332 0.0825 0.6956 1.0
]
|
[0.504,0.436,0.627,0.415,0.465,0.787,0.852,0.894,0.758,0.673,0.749,0.865,0.82,0.397,0.832,0.714,0.797,0.729,0.611,0.857,1.0,0.917,0.662,0.632,0.606,0.487,0.483,0.463,0.455,0.448,0.429,0.419,0.403,0.393,0.39,0.39,0.386,0.377,0.335,0.302]
|
COD
|
2015030
|
As2HInO8Pb
|
data_[In4As8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9550]
_cell_length_b [8.5910]
_cell_length_c [16.4318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InAs2PbO8]
_chemical_formula_sum '[In4 As8 Pb4 O32]'
_cell_volume [675.1480]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.3155 0.0443 0.6454 1.0
As As1 4 0.0746 0.7414 0.7422 1.0
As As2 4 0.2917 0.6952 0.9779 1.0
Pb Pb3 4 0.2852 0.0318 0.1128 1.0
O O4 4 0.1000 0.5441 0.9300 1.0
O O5 4 0.1021 0.2012 0.8611 1.0
O O6 4 0.1503 0.6241 0.4712 1.0
O O7 4 0.1549 0.2476 0.2003 1.0
O O8 4 0.2520 0.5911 0.2489 1.0
O O9 4 0.2902 0.5861 0.7632 1.0
O O10 4 0.4204 0.6557 0.0820 1.0
O O11 4 0.4343 0.2155 0.5664 1.0
]
|
[0.313,0.268,0.341,0.38,0.418,0.607,0.508,0.403,0.545,0.664,0.632,0.481,0.673,0.609,0.876,0.537,0.302,0.527,0.671,0.659,1.0,0.902,0.859,0.696,0.442,0.436,0.435,0.375,0.365,0.311,0.302,0.282,0.278,0.277,0.271,0.266,0.256,0.256,0.248,0.247]
|
COD
|
4117452
|
N2Np
|
data_[Np4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3236]
_cell_length_b [5.3236]
_cell_length_c [5.3236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NpN2]
_chemical_formula_sum '[Np4 N8]'
_cell_volume [150.8712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.0000 0.0000 0.0000 1.0
N N1 8 0.2500 0.2500 0.2500 1.0
]
|
[0.323,0.323,0.668,0.668,0.786,0.786,0.869,0.869,0.668,0.668,0.323,0.323,0.668,0.668,0.786,0.786,0.869,0.869,0.668,0.668,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5,0.5]
|
COD
|
4329321
|
InO4Ta
|
data_[Ta2In2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.8303]
_cell_length_b [5.7751]
_cell_length_c [5.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [TaInO4]
_chemical_formula_sum '[Ta2 In2 O8]'
_cell_volume [143.8159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.5000 0.3260 0.7500 1.0
In In1 2 0.0000 0.1784 0.2500 1.0
O O2 4 0.2398 0.1191 0.5986 1.0
O O3 4 0.2848 0.3970 0.0632 1.0
]
|
[0.546,0.546,0.333,0.333,0.637,0.344,0.74,0.881,0.612,0.605,0.666,0.74,0.839,0.612,0.413,0.854,0.7,0.7,0.854,0.605,1.0,0.89,0.837,0.819,0.778,0.753,0.681,0.679,0.653,0.637,0.617,0.607,0.598,0.587,0.58,0.573,0.572,0.558,0.555,0.536]
|
COD
|
2236704
|
DyNi3
|
data_[Dy9Ni27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9660]
_cell_length_b [4.9660]
_cell_length_c [24.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyNi3]
_chemical_formula_sum '[Dy9 Ni27]'
_cell_volume [520.4747]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 6 0.0000 0.0000 0.1392 1.0
Dy Dy1 3 0.0000 0.0000 0.0000 1.0
Ni Ni2 18 0.0008 0.5004 0.9181 1.0
Ni Ni3 6 0.0000 0.0000 0.3331 1.0
Ni Ni4 3 -0.0000 -0.0000 0.5000 1.0
]
|
[0.468,0.63,0.735,0.634,0.899,0.421,0.771,0.652,0.722,0.772,0.367,0.307,0.914,0.634,0.986,-100,-100,-100,-100,-100,1.0,0.985,0.575,0.288,0.284,0.053,0.052,0.02,0.01,0.008,0.007,0.005,0.004,0.003,0.001,-100,-100,-100,-100,-100]
|
COD
|
2230972
|
Ag2Se
|
data_[Ag8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3359]
_cell_length_b [7.0700]
_cell_length_c [7.7740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ag2Se]
_chemical_formula_sum '[Ag8 Se4]'
_cell_volume [238.3105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0255 0.2256 0.8615 1.0
Ag Ag1 4 0.1463 0.6150 0.0490 1.0
Se Se2 4 0.1124 0.9979 0.1527 1.0
]
|
[0.481,0.385,0.385,0.371,0.371,0.499,0.444,0.41,0.473,0.473,0.802,0.539,0.519,0.363,0.343,0.636,0.878,0.485,0.878,0.85,1.0,0.975,0.961,0.85,0.817,0.814,0.813,0.676,0.47,0.462,0.431,0.401,0.395,0.393,0.342,0.339,0.328,0.326,0.321,0.317]
|
COD
|
4328598
|
N3Th2
|
data_[Th2N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8855]
_cell_length_b [3.8855]
_cell_length_c [6.1846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Th2N3]
_chemical_formula_sum '[Th2 N3]'
_cell_volume [80.8604]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.3333 0.6667 0.2417 1.0
N N1 2 0.3333 0.6667 0.6497 1.0
N N2 1 0.0000 0.0000 0.0000 1.0
]
|
[0.159,0.159,0.294,0.294,0.321,0.321,0.336,0.336,0.336,0.336,0.439,0.439,0.439,0.439,0.488,0.488,0.519,0.519,0.546,0.546,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2021029
|
Cl4Zr
|
data_[Zr4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.2389]
_cell_length_b [7.3667]
_cell_length_c [11.9735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [ZrCl4]
_chemical_formula_sum '[Zr4 Cl16]'
_cell_volume [550.3033]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0767 0.3346 0.0001 1.0
Cl Cl1 4 0.0717 0.8628 0.6283 1.0
Cl Cl2 4 0.0931 0.3897 0.6132 1.0
Cl Cl3 4 0.2195 0.1316 0.8725 1.0
Cl Cl4 4 0.2492 0.6069 0.8848 1.0
]
|
[0.559,0.549,0.688,0.688,0.164,0.164,0.359,0.359,0.354,0.354,0.402,0.402,0.406,0.406,0.528,0.931,0.532,0.528,0.931,0.532,1.0,0.718,0.668,0.658,0.562,0.561,0.481,0.476,0.443,0.441,0.435,0.433,0.4,0.399,0.315,0.313,0.309,0.307,0.307,0.306]
|
COD
|
2020274
|
Al14Gd3Ni7
|
data_[Gd9Al42Ni21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [17.9660]
_cell_length_b [17.9660]
_cell_length_c [4.0448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Gd3(Al2Ni)7]
_chemical_formula_sum '[Gd9 Al42 Ni21]'
_cell_volume [1130.6560]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 6 0.1744 0.6932 0.5000 1.0
Gd Gd1 3 0.0000 0.2032 0.0000 1.0
Al Al2 6 0.0998 0.3401 0.5000 1.0
Al Al3 6 0.1232 0.7998 0.0000 1.0
Al Al4 6 0.1454 0.5050 0.5000 1.0
Al Al5 6 0.2420 0.5882 0.0000 1.0
Al Al6 3 0.0000 0.0851 0.5000 1.0
Al Al7 3 0.0000 0.3766 0.0000 1.0
Al Al8 3 0.0000 0.5127 0.5000 1.0
Al Al9 3 0.0000 0.6093 0.0000 1.0
Al Al10 3 0.0000 0.7055 0.5000 1.0
Al Al11 3 0.0000 0.8590 0.0000 1.0
Ni Ni12 6 0.0854 0.5354 0.0000 1.0
Ni Ni13 6 0.0877 0.8599 0.5000 1.0
Ni Ni14 6 0.1522 0.4282 0.0000 1.0
Ni Ni15 2 0.3333 0.6667 0.5000 1.0
Ni Ni16 1 0.0000 0.0000 0.0000 1.0
]
|
[0.126,0.254,0.384,0.585,0.528,0.356,0.435,0.491,0.384,0.932,0.827,0.783,0.646,0.577,0.858,0.856,0.459,0.979,0.667,0.518,1.0,0.394,0.131,0.129,0.127,0.12,0.11,0.108,0.082,0.071,0.071,0.064,0.063,0.062,0.061,0.059,0.058,0.056,0.056,0.056]
|
COD
|
2104056
|
S5SnTb2
|
data_[Tb4Sn2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7170]
_cell_length_b [11.2460]
_cell_length_c [3.8056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Tb2SnS5]
_chemical_formula_sum '[Tb4 Sn2 S10]'
_cell_volume [330.2704]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0340 0.6728 0.5000 1.0
Sn Sn1 2 0.0000 0.0000 0.0000 1.0
S S2 4 0.1717 0.9069 0.5000 1.0
S S3 4 0.1731 0.1951 0.0000 1.0
S S4 2 0.0000 0.5000 0.0000 1.0
]
|
[0.175,0.531,0.471,0.818,0.947,0.604,0.353,0.842,0.562,0.731,0.531,0.505,0.971,0.271,0.48,0.661,0.303,0.915,0.85,0.782,1.0,0.533,0.524,0.519,0.518,0.447,0.389,0.367,0.355,0.35,0.345,0.344,0.337,0.265,0.216,0.2,0.187,0.174,0.172,0.171]
|
COD
|
2108548
|
F7Rb2Ta
|
data_[Rb4Ta2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.9118]
_cell_length_b [5.9118]
_cell_length_c [10.6173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Rb2TaF7]
_chemical_formula_sum '[Rb4 Ta2 F14]'
_cell_volume [371.0680]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.5000 1.0
Rb Rb1 2 0.0000 0.5000 0.1369 1.0
Ta Ta2 2 0.0000 0.5000 0.7452 1.0
F F3 16 0.0460 0.3034 0.8904 0.25
F F4 8 0.2257 0.2743 0.7009 1.0
F F5 2 0.0000 0.5000 0.5556 1.0
]
|
[0.481,0.301,0.336,0.698,0.504,0.236,0.473,0.576,0.616,0.327,0.788,0.878,0.474,0.627,0.441,0.792,0.622,0.191,0.716,0.375,1.0,0.744,0.726,0.567,0.526,0.489,0.467,0.403,0.396,0.373,0.366,0.335,0.324,0.322,0.301,0.291,0.29,0.285,0.284,0.284]
|
COD
|
1560892
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0030]
_cell_length_b [8.7370]
_cell_length_c [8.9450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1016.2165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2772 0.1900 1.0
P P1 8 0.1651 0.2366 0.5491 1.0
P P2 4 0.0000 0.3151 0.7551 1.0
P P3 4 0.1721 0.0000 0.0000 1.0
P P4 4 0.2022 0.5000 0.0000 1.0
O O5 8 0.0938 0.2164 0.6882 1.0
O O6 8 0.1128 0.2274 0.4042 1.0
O O7 8 0.1169 0.0803 0.1203 1.0
O O8 8 0.1488 0.4135 0.1175 1.0
O O9 8 0.2195 0.3901 0.5866 1.0
O O10 8 0.2473 0.1136 0.5825 1.0
O O11 4 0.0000 0.2913 0.9187 1.0
O O12 4 0.0000 0.4690 0.6874 1.0
]
|
[0.71,0.476,0.22,0.752,0.87,0.997,0.743,0.673,0.888,0.219,0.344,0.616,0.57,0.268,0.485,0.338,0.399,0.506,0.579,0.843,1.0,0.867,0.838,0.715,0.681,0.621,0.587,0.583,0.522,0.517,0.466,0.455,0.437,0.435,0.408,0.407,0.392,0.378,0.373,0.336]
|
COD
|
2312686
|
AlBa2O5Y
|
data_[Ba4Y2Al2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2333]
_cell_length_b [6.0254]
_cell_length_c [7.4294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2YAlO5]
_chemical_formula_sum '[Ba4 Y2 Al2 O10]'
_cell_volume [287.8658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1665 0.2500 0.3649 1.0
Ba Ba1 2 0.3729 0.7500 0.1158 1.0
Y Y2 2 0.1066 0.2500 0.8578 1.0
Al Al3 2 0.3270 0.7500 0.6623 1.0
O O4 4 0.2278 0.5100 0.7244 1.0
O O5 2 0.0000 0.0000 0.0000 1.0
O O6 2 0.2504 0.7500 0.4007 1.0
O O7 2 0.4040 0.2500 0.1689 1.0
]
|
[0.308,0.636,0.364,0.582,0.45,0.634,0.397,0.45,0.764,0.842,0.903,0.682,0.634,0.618,0.938,0.683,0.804,0.804,0.363,0.938,1.0,0.8,0.737,0.55,0.467,0.462,0.407,0.353,0.353,0.322,0.301,0.294,0.261,0.256,0.247,0.242,0.21,0.208,0.201,0.188]
|
COD
|
2200398
|
H7NO8P2Zn
|
data_[Zn4P8H28N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6801]
_cell_length_b [13.2350]
_cell_length_c [9.3024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnP2H7NO8]
_chemical_formula_sum '[Zn4 P8 H28 N4 O32]'
_cell_volume [782.2714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1527 0.5078 0.7565 1.0
P P1 4 0.1272 0.6631 0.4870 1.0
P P2 4 0.3904 0.5363 0.1532 1.0
H H3 4 0.0924 0.6798 0.9712 1.0
H H4 4 0.1886 0.2116 0.9183 1.0
H H5 4 0.2489 0.5770 0.2812 1.0
H H6 4 0.3108 0.2023 0.5295 1.0
H H7 4 0.3406 0.2372 0.3947 1.0
H H8 4 0.4155 0.2006 0.0500 1.0
H H9 4 0.4926 0.1298 0.7849 1.0
N N10 4 0.3138 0.2432 0.9731 1.0
O O11 4 0.0021 0.7353 0.9096 1.0
O O12 4 0.0519 0.6180 0.5925 1.0
O O13 4 0.0654 0.5953 0.3314 1.0
O O14 4 0.2067 0.5665 0.9717 1.0
O O15 4 0.3620 0.6865 0.5921 1.0
O O16 4 0.3726 0.5970 0.2888 1.0
O O17 4 0.3741 0.0771 0.6748 1.0
O O18 4 0.3984 0.0665 0.3095 1.0
]
|
[0.298,0.272,0.477,0.639,0.569,0.257,0.409,0.396,0.656,0.26,0.416,0.84,0.717,0.212,0.401,0.557,0.463,0.369,0.694,0.346,1.0,0.84,0.568,0.563,0.553,0.485,0.478,0.411,0.386,0.383,0.368,0.361,0.351,0.351,0.347,0.325,0.309,0.305,0.287,0.274]
|
COD
|
2104455
|
BaF4Zn
|
data_[Ba4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2037]
_cell_length_b [14.5727]
_cell_length_c [5.8482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaZnF4]
_chemical_formula_sum '[Ba4 Zn4 F16]'
_cell_volume [358.2549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1474 0.9630 1.0
Zn Zn1 4 0.0000 0.4130 -0.0000 1.0
F F2 4 0.0000 0.0807 0.5085 1.0
F F3 4 0.0000 0.3022 0.2004 1.0
F F4 4 0.0000 0.3336 0.7292 1.0
F F5 4 0.0000 0.4712 0.3256 1.0
]
|
[0.271,0.271,0.556,0.556,0.707,0.498,0.644,0.769,0.769,0.356,0.614,0.298,0.722,0.681,0.722,0.902,0.89,0.644,0.843,0.843,1.0,0.996,0.933,0.931,0.918,0.902,0.898,0.892,0.885,0.845,0.845,0.845,0.841,0.839,0.835,0.813,0.8,0.799,0.774,0.771]
|
COD
|
2243958
|
B2PrRh3
|
data_[Pr1B2Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4676]
_cell_length_b [5.4676]
_cell_length_c [3.1084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PrB2Rh3]
_chemical_formula_sum '[Pr1 B2 Rh3]'
_cell_volume [80.4742]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1.0
B B1 2 0.3333 0.6667 0.0000 1.0
Rh Rh2 3 0.0000 0.5000 0.5000 1.0
]
|
[0.422,0.422,0.762,0.902,0.662,0.364,0.879,0.798,0.902,0.208,0.567,0.798,0.649,0.536,0.649,0.844,0.208,0.567,0.737,0.981,1.0,0.606,0.475,0.431,0.29,0.283,0.187,0.184,0.182,0.166,0.13,0.089,0.029,0.016,0.009,0.008,0.005,0.004,0.003,0.002]
|
COD
|
1560830
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7200]
_cell_length_b [8.8880]
_cell_length_c [12.9100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1000.5199]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2775 0.6907 0.9986 1.0
P P1 4 0.0076 0.5033 0.1721 1.0
P P2 4 0.2255 0.0516 0.1642 1.0
P P3 4 0.2468 0.0467 0.8345 1.0
P P4 4 0.3148 0.2447 0.5001 1.0
P P5 4 0.4908 0.0063 0.2975 1.0
O O6 4 0.0777 0.6247 0.1123 1.0
O O7 4 0.0839 0.6163 0.8781 1.0
O O8 4 0.0877 0.0830 0.2369 1.0
O O9 4 0.1368 0.0798 0.7416 1.0
O O10 4 0.2050 0.1862 0.0883 1.0
O O11 4 0.2209 0.5939 0.3901 1.0
O O12 4 0.2233 0.1923 0.8997 1.0
O O13 4 0.2323 0.5964 0.6159 1.0
O O14 4 0.2910 0.0807 0.5007 1.0
O O15 4 0.3695 0.1000 0.2288 1.0
O O16 4 0.4110 0.0707 0.7922 1.0
O O17 4 0.4119 0.6169 0.8506 1.0
O O18 4 0.4145 0.6192 0.1480 1.0
O O19 4 0.4687 0.1865 0.0058 1.0
]
|
[0.27,0.275,0.341,0.272,0.344,0.466,0.673,0.572,0.569,0.525,0.523,0.46,0.667,0.634,0.667,0.472,0.915,0.705,0.675,0.914,1.0,0.708,0.617,0.558,0.52,0.474,0.47,0.458,0.447,0.447,0.441,0.393,0.384,0.355,0.338,0.329,0.32,0.317,0.313,0.302]
|
COD
|
2225831
|
ErMo2NaO8
|
data_[Na2Er2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.1816]
_cell_length_b [5.1816]
_cell_length_c [11.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [NaEr(MoO4)2]
_chemical_formula_sum '[Na2 Er2 Mo4 O16]'
_cell_volume [303.0713]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.0000 0.5000 0.5
Na Na1 4 0.0000 0.0000 0.5000 0.5
Mo Mo2 4 0.0000 0.0000 0.0000 1.0
O O3 16 0.1532 0.2568 0.3353 1.0
]
|
[0.669,0.609,0.857,0.424,0.908,0.735,0.95,0.632,0.791,0.511,0.676,0.778,0.759,0.667,0.99,0.326,0.984,0.968,-100,-100,1.0,0.997,0.649,0.495,0.481,0.449,0.435,0.028,0.026,0.011,0.009,0.007,0.004,0.003,0.003,0.002,0.001,0.0,-100,-100]
|
COD
|
2202360
|
Cs4Ge2S8
|
data_[Cs8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7210]
_cell_length_b [7.3640]
_cell_length_c [9.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2GeS4]
_chemical_formula_sum '[Cs8 Ge4 S16]'
_cell_volume [898.5233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0841 0.5000 0.8499 1.0
Cs Cs1 4 0.1637 0.0000 0.2882 1.0
Ge Ge2 4 0.1558 0.0000 0.7013 1.0
S S3 8 0.0794 0.2428 0.5310 1.0
S S4 4 0.1249 0.0000 0.8911 1.0
S S5 4 0.1869 0.5000 0.2642 1.0
]
|
[0.277,0.568,0.548,0.319,0.647,0.643,0.338,0.834,0.696,0.445,0.839,0.846,0.823,0.615,0.238,0.313,0.55,0.998,0.606,0.634,1.0,0.941,0.887,0.682,0.538,0.487,0.472,0.452,0.337,0.337,0.331,0.325,0.321,0.304,0.301,0.3,0.29,0.27,0.265,0.255]
|
COD
|
4105347
|
CuInSe2
|
data_[In4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.7876]
_cell_length_b [5.7876]
_cell_length_c [11.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [InCuSe2]
_chemical_formula_sum '[In4 Cu4 Se8]'
_cell_volume [388.7080]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0000 0.0000 0.5000 1.0
Cu Cu1 4 0.0000 0.0000 0.0000 1.0
Se Se2 8 0.2310 0.2500 0.6250 1.0
]
|
[0.296,0.296,0.17,0.17,0.308,0.308,0.385,0.385,0.422,0.422,0.466,0.466,0.491,0.491,0.588,0.588,0.61,0.61,0.663,0.663,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0]
|
COD
|
2202735
|
Ce2K5NaO24S6
|
data_[K10Na2Ce4S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2117]
_cell_length_b [16.3725]
_cell_length_c [7.7207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K5NaCe2(SO4)6]
_chemical_formula_sum '[K10 Na2 Ce4 S12 O48]'
_cell_volume [1086.6540]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2221 0.1564 0.1177 1.0
K K1 2 0.0000 0.5000 0.5000 1.0
Na Na2 2 0.0000 0.5000 0.0000 1.0
Ce Ce3 4 0.0000 0.1437 0.5000 1.0
S S4 8 0.1245 0.3345 0.3152 1.0
S S5 4 0.0961 0.0000 0.8069 1.0
O O6 8 0.0002 0.0746 0.2080 1.0
O O7 8 0.0170 0.3997 0.2218 1.0
O O8 8 0.0339 0.2586 0.3055 1.0
O O9 8 0.2146 0.3575 0.5105 1.0
O O10 8 0.2420 0.3195 0.2271 1.0
O O11 4 0.1430 0.0000 0.6407 1.0
O O12 4 0.2305 0.0000 0.9799 1.0
]
|
[0.423,0.831,0.57,0.685,0.563,0.3,0.911,0.372,0.893,0.651,0.477,0.759,0.772,0.619,0.539,0.475,0.702,0.932,0.364,0.483,1.0,0.728,0.667,0.65,0.557,0.538,0.522,0.475,0.472,0.447,0.379,0.368,0.358,0.356,0.323,0.316,0.306,0.302,0.284,0.277]
|
COD
|
2209032
|
Br4H22O12Sc2
|
data_[Sc2H22Br4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4120]
_cell_length_b [8.3680]
_cell_length_c [8.6270]
_cell_angle_alpha [95.1200]
_cell_angle_beta [114.5600]
_cell_angle_gamma [101.3300]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScH11(BrO3)2]
_chemical_formula_sum '[Sc2 H22 Br4 O12]'
_cell_volume [468.3393]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.1204 0.1584 0.6739 1.0
H H1 2 0.0460 0.5710 0.3060 1.0
H H2 2 0.0570 0.8320 0.6590 1.0
H H3 2 0.0940 0.8600 0.1290 1.0
H H4 2 0.1360 0.0200 0.2110 1.0
H H5 2 0.1860 0.6710 0.4640 1.0
H H6 2 0.2730 0.4470 0.9490 1.0
H H7 2 0.3370 0.3280 0.0240 1.0
H H8 2 0.3640 0.3210 0.5270 1.0
H H9 2 0.3970 0.4420 0.6610 1.0
H H10 2 0.4110 0.9900 0.7810 1.0
H H11 2 0.4710 0.8480 0.1140 1.0
Br Br12 2 0.1359 0.6886 0.9160 1.0
Br Br13 2 0.4637 0.2492 0.3039 1.0
O O14 2 0.0337 0.9017 0.5916 1.0
O O15 2 0.0504 0.9223 0.1840 1.0
O O16 2 0.0651 0.6593 0.3758 1.0
O O17 2 0.2840 0.3490 0.9170 1.0
O O18 2 0.3306 0.3377 0.6131 1.0
O O19 2 0.4012 0.0878 0.8220 1.0
]
|
[0.259,0.417,0.546,0.237,0.245,0.465,0.357,0.384,0.37,0.483,0.457,0.268,0.665,0.539,0.33,0.683,0.377,0.587,0.466,0.321,1.0,0.938,0.927,0.764,0.748,0.702,0.653,0.608,0.557,0.551,0.537,0.527,0.518,0.51,0.501,0.496,0.495,0.484,0.42,0.414]
|
COD
|
2242020
|
Cl2K5NaO12S4
|
data_[K20Na4S16Cl8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [12.0421]
_cell_length_b [12.0421]
_cell_length_c [11.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [K5NaS4(ClO6)2]
_chemical_formula_sum '[K20 Na4 S16 Cl8 O48]'
_cell_volume [1652.0512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0589 0.7513 0.7537 1.0
K K1 8 0.0656 0.7487 0.2543 1.0
K K2 2 0.0000 0.0000 0.0000 1.0
K K3 2 0.0000 0.5000 0.4869 1.0
Na Na4 2 0.0000 0.0000 0.5000 1.0
Na Na5 2 0.0000 0.5000 0.9873 1.0
S S6 8 0.1635 0.2653 0.0076 1.0
S S7 8 0.1641 0.2331 0.5091 1.0
Cl Cl8 4 0.0000 0.0000 0.2631 1.0
Cl Cl9 2 0.0000 0.5000 0.2238 1.0
Cl Cl10 2 0.0000 0.5000 0.7480 1.0
O O11 8 0.1103 0.3027 0.4225 1.0
O O12 8 0.1125 0.1924 0.9223 1.0
O O13 8 0.1149 0.8428 0.5143 1.0
O O14 8 0.1172 0.6546 0.9799 1.0
O O15 8 0.1380 0.2383 0.1287 1.0
O O16 8 0.1400 0.2628 0.6300 1.0
]
|
[0.329,0.684,0.374,0.374,0.424,0.424,0.495,0.495,0.309,0.309,0.8,0.8,0.29,0.471,0.329,0.777,0.684,0.906,0.906,0.71,1.0,0.54,0.456,0.454,0.28,0.279,0.211,0.208,0.206,0.202,0.2,0.195,0.194,0.187,0.179,0.17,0.159,0.144,0.142,0.14]
|
COD
|
2206809
|
Au2I6Rb2
|
data_[Rb4Au4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5942]
_cell_length_b [7.9320]
_cell_length_c [8.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbAuI3]
_chemical_formula_sum '[Rb4 Au4 I12]'
_cell_volume [816.9032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2328 0.5000 0.2357 1.0
Au Au1 2 0.0000 0.0000 0.0000 1.0
Au Au2 2 0.0000 0.5000 0.5000 1.0
I I3 8 0.0357 0.2344 0.8177 1.0
I I4 4 0.2172 0.5000 0.6493 1.0
]
|
[0.336,0.62,0.466,0.533,0.709,0.62,0.709,0.463,0.512,0.633,0.761,0.81,0.847,0.902,0.645,0.603,0.34,0.167,0.758,0.699,1.0,0.964,0.947,0.931,0.814,0.742,0.691,0.601,0.599,0.587,0.572,0.558,0.555,0.547,0.541,0.537,0.529,0.529,0.527,0.519]
|
COD
|
1560908
|
GdO14P5
|
data_[Gd4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [13.0090]
_cell_length_b [8.7200]
_cell_length_c [8.9540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [GdP5O14]
_chemical_formula_sum '[Gd4 P20 O56]'
_cell_volume [1015.7281]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2771 0.3101 1.0
P P1 8 0.1649 0.2365 0.9510 1.0
P P2 4 0.0000 0.3151 0.7449 1.0
P P3 4 0.1723 0.0000 0.5000 1.0
P P4 4 0.2020 0.5000 0.5000 1.0
O O5 8 0.0943 0.2149 0.8114 1.0
O O6 8 0.1129 0.2276 0.0956 1.0
O O7 8 0.1171 0.0816 0.3810 1.0
O O8 8 0.1483 0.4124 0.3832 1.0
O O9 8 0.2190 0.3901 0.9143 1.0
O O10 8 0.2475 0.1131 0.9179 1.0
O O11 4 0.0000 0.2896 0.5819 1.0
O O12 4 0.0000 0.4683 0.8116 1.0
]
|
[0.273,0.317,0.676,0.711,0.477,0.752,0.871,0.582,0.999,0.673,0.714,0.268,0.744,0.344,0.219,0.89,0.486,0.57,0.338,0.616,1.0,0.855,0.595,0.591,0.555,0.524,0.452,0.417,0.378,0.377,0.367,0.358,0.356,0.354,0.342,0.338,0.298,0.297,0.296,0.277]
|
COD
|
2011050
|
C4Cl2O3
|
data_[C32Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.2558]
_cell_length_b [13.0057]
_cell_length_c [10.6397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [C4Cl2O3]
_chemical_formula_sum '[C32 Cl16 O24]'
_cell_volume [1142.4107]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.0297 0.7394 0.2119 1.0
C C1 8 0.0723 0.6540 0.6740 1.0
C C2 8 0.1596 0.6587 0.5690 1.0
C C3 8 0.1793 0.7311 0.0342 1.0
Cl Cl4 8 0.0098 0.5508 0.7563 1.0
Cl Cl5 8 0.2377 0.5630 0.4817 1.0
O O6 8 0.0469 0.2090 0.2010 1.0
O O7 8 0.0977 0.6728 0.1239 1.0
O O8 8 0.2478 0.6932 0.9478 1.0
]
|
[0.304,0.487,0.374,0.478,0.341,0.629,0.626,0.379,0.37,0.328,0.2,0.731,0.689,0.978,0.619,0.71,0.561,0.512,0.696,0.807,1.0,0.287,0.234,0.228,0.219,0.214,0.21,0.201,0.175,0.149,0.146,0.133,0.115,0.108,0.107,0.105,0.101,0.1,0.097,0.083]
|
COD
|
3500067
|
AlCl3H12O6
|
data_[Al6H72Cl18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.8359]
_cell_length_b [11.8359]
_cell_length_c [11.8492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [AlH12(ClO2)3]
_chemical_formula_sum '[Al6 H72 Cl18 O36]'
_cell_volume [1437.5476]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.0000 0.0000 0.0000 1.0
H H1 36 0.0027 0.1824 0.0864 1.0
H H2 36 0.0797 0.9073 0.1341 1.0
Cl Cl3 18 0.0000 0.2686 0.7500 1.0
O O4 36 0.0379 0.1441 0.0914 1.0
]
|
[0.813,0.804,0.751,0.909,0.893,0.49,0.679,0.758,0.49,0.385,0.425,0.95,0.55,0.459,0.826,0.301,0.931,0.826,0.268,0.549,1.0,0.695,0.573,0.569,0.507,0.489,0.299,0.294,0.283,0.255,0.232,0.215,0.203,0.161,0.126,0.121,0.117,0.112,0.089,0.071]
|
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