Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | RbTeAu | data_[Rb2Te2Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.0054]
_cell_length_b [5.2522]
_cell_length_c [7.3964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [RbTeAu]
_chemical_formula_sum '[Rb2 Te2 Au2]'
_cell_volume [233.2935]
_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 0.2500 0.5000 0.7110 1
Te Te1 2 0.2500 0.0000 0.2952 1
Au Au2 2 0.0000 0.0000 0.0000 1
] | 1.108 | 0.3338 |
MP | Li2Mn3NbO8 | data_[Li8Mn12Nb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.6345]
_cell_length_b [8.6345]
_cell_length_c [8.6345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Mn3NbO8]
_chemical_formula_sum '[Li8 Mn12 Nb4 O32]'
_cell_volume [643.7309]
_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 8 0.0072 0.9928 0.4928 1
Mn Mn1 12 0.1231 0.8731 0.8750 1
Nb Nb2 4 0.1250 0.1250 0.1250 1
O O3 24 0.1034 0.8916 0.1279 1
O O4 8 0.1091 0.3909 0.6091 1
] | 0.675 | 0.2486 |
MP | Li2Ti2MnNiO8 | data_[Li4Ti4Mn2Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1957]
_cell_length_b [5.9489]
_cell_length_c [5.9624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ti2MnNiO8]
_chemical_formula_sum '[Li4 Ti4 Mn2 Ni2 O16]'
_cell_volume [296.9256]
_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 0.1235 0.5000 0.8625 1
Ti Ti1 4 0.2500 0.2500 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
Ni Ni3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0155 0.2251 0.2811 1
O O5 4 0.2360 0.0000 0.7159 1
O O6 4 0.2478 0.0000 0.2840 1
] | 1.07 | 0.3273 |
MP | Pr3NbO7 | data_[Pr12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.1075]
_cell_length_b [7.6085]
_cell_length_c [7.7912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr3NbO7]
_chemical_formula_sum '[Pr12 Nb4 O28]'
_cell_volume [658.4456]
_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
[
Pr Pr0 8 0.2255 0.2964 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1263 0.3125 0.5345 1
O O4 8 0.1311 0.0228 0.2500 1
O O5 4 0.0000 0.4310 0.2500 1
] | 2.66 | 0.5199 |
MP | Ba4Zr3S10 | data_[Ba8Zr6S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0489]
_cell_length_b [5.0489]
_cell_length_c [35.9262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba4Zr3S10]
_chemical_formula_sum '[Ba8 Zr6 S20]'
_cell_volume [915.7975]
_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 4 0.0000 0.0000 0.3003 1
Ba Ba1 4 0.0000 0.0000 0.4326 1
Zr Zr2 4 0.0000 0.0000 0.1432 1
Zr Zr3 2 0.0000 0.0000 0.0000 1
S S4 8 0.0000 0.5000 0.1394 1
S S5 4 0.0000 0.0000 0.0705 1
S S6 4 0.0000 0.0000 0.2131 1
S S7 4 0.0000 0.5000 0.0000 1
] | 0.417 | 0.1817 |
MP | NaSb(OF2)2 | data_[Na4Sb4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.4998]
_cell_length_b [9.4095]
_cell_length_c [9.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaSb(OF2)2]
_chemical_formula_sum '[Na4 Sb4 O8 F16]'
_cell_volume [510.7945]
_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 0.4963 0.4923 0.0016 1
Sb Sb1 4 0.4896 0.1618 0.2498 1
O O2 4 0.1854 0.1911 0.8428 1
O O3 4 0.2990 0.3148 0.6512 1
F F4 4 0.1361 0.4826 0.8674 1
F F5 4 0.2101 0.1628 0.3668 1
F F6 4 0.3409 0.3087 0.1364 1
F F7 4 0.3444 0.0203 0.1337 1
] | 0.515 | 0.2091 |
MP | Sr2CuPd | data_[Sr4Cu2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4872]
_cell_length_b [12.0160]
_cell_length_c [16.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr2CuPd]
_chemical_formula_sum '[Sr4 Cu2 Pd2]'
_cell_volume [2343.0586]
_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 0.2373 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.198 | 0.1074 |
MP | NaMn3P3(HO6)2 | data_[Na4Mn12P12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [C2/c]
_cell_length_a [12.2958]
_cell_length_b [12.5394]
_cell_length_c [6.7482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMn3P3(HO6)2]
_chemical_formula_sum '[Na4 Mn12 P12 H8 O48]'
_cell_volume [945.8667]
_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 0.0231 0.7500 1
Mn Mn1 8 0.2119 0.1614 0.1280 1
Mn Mn2 4 0.0000 0.2831 0.2500 1
P P3 8 0.2133 0.1099 0.6114 1
P P4 4 0.0000 0.3214 0.7500 1
H H5 8 0.1238 0.4945 0.3115 1
O O6 8 0.0364 0.2497 0.9577 1
O O7 8 0.1056 0.3947 0.7650 1
O O8 8 0.1497 0.4124 0.3470 1
O O9 8 0.1502 0.0021 0.5973 1
O O10 8 0.1530 0.1702 0.3921 1
O O11 8 0.2134 0.1771 0.8012 1
] | 2.058 | 0.4615 |
MP | ErSeClO3 | data_[Er4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3029]
_cell_length_b [6.9610]
_cell_length_c [8.8010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErSeClO3]
_chemical_formula_sum '[Er4 Se4 Cl4 O12]'
_cell_volume [447.4067]
_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
[
Er Er0 4 0.1019 0.2500 0.4604 1
Se Se1 4 0.2099 0.2500 0.8669 1
Cl Cl2 4 0.0630 0.7500 0.8168 1
O O3 8 0.1397 0.5719 0.4325 1
O O4 4 0.2491 0.7500 0.1768 1
] | 4.349 | 0.6384 |
MP | Nd2MnRhO6 | data_[Nd4Mn2Rh2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5598]
_cell_length_b [5.8590]
_cell_length_c [9.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2MnRhO6]
_chemical_formula_sum '[Nd4 Mn2 Rh2 O12]'
_cell_volume [248.8109]
_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 4 0.2700 0.0680 0.2504 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Rh Rh2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1408 0.0333 0.7439 1
O O4 4 0.2476 0.6996 0.5524 1
O O5 4 0.3568 0.1998 0.5497 1
] | 0.419 | 0.1823 |
MP | LiMn4(PO4)3 | data_[Li4Mn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.9431]
_cell_length_b [16.9584]
_cell_length_c [6.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LiMn4(PO4)3]
_chemical_formula_sum '[Li4 Mn16 P12 O48]'
_cell_volume [1087.4440]
_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 0.2207 0.5976 0.0000 1
Mn Mn1 8 0.2469 0.8045 0.2523 1
Mn Mn2 4 0.0182 0.6341 0.5000 1
Mn Mn3 4 0.0555 0.0945 0.0000 1
P P4 4 0.0390 0.7152 0.0000 1
P P5 4 0.0523 0.1706 0.5000 1
P P6 4 0.2185 0.4653 0.5000 1
O O7 8 0.0965 0.6741 0.1943 1
O O8 8 0.1059 0.1268 0.3081 1
O O9 8 0.1680 0.4165 0.3088 1
O O10 4 0.0964 0.8027 0.0000 1
O O11 4 0.1040 0.8204 0.5000 1
O O12 4 0.1149 0.2575 0.5000 1
O O13 4 0.1170 0.2787 0.0000 1
O O14 4 0.1257 0.9730 0.0000 1
O O15 4 0.1634 0.5494 0.5000 1
] | 3.312 | 0.5719 |
MP | Mg2SiSe4 | data_[Mg8Si4Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5079]
_cell_length_b [7.9262]
_cell_length_c [6.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg2SiSe4]
_chemical_formula_sum '[Mg8 Si4 Se16]'
_cell_volume [673.9527]
_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
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.2320 0.2500 0.5047 1
Si Si2 4 0.0889 0.7500 0.5927 1
Se Se3 8 0.1675 0.5222 0.7481 1
Se Se4 4 0.0673 0.2500 0.2564 1
Se Se5 4 0.0927 0.7500 0.2313 1
] | 2.131 | 0.4693 |
MP | Sr3(TaN2)2 | data_[Sr12Ta8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1160]
_cell_length_b [8.4126]
_cell_length_c [5.4445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1727]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(TaN2)2]
_chemical_formula_sum '[Sr12 Ta8 N16]'
_cell_volume [692.2048]
_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 0.1295 0.1245 0.0529 1
Sr Sr1 4 0.0000 0.3788 0.7500 1
Ta Ta2 8 0.1969 0.3991 0.4484 1
N N3 8 0.1273 0.4315 0.1303 1
N N4 8 0.1676 0.1826 0.5614 1
] | 0.109 | 0.0688 |
MP | RbLi2Co2(BO3)3 | data_[Rb2Li4Co4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.3937]
_cell_length_b [5.0435]
_cell_length_c [12.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RbLi2Co2(BO3)3]
_chemical_formula_sum '[Rb2 Li4 Co4 B6 O18]'
_cell_volume [417.0357]
_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 0.2092 0.7500 1
Li Li1 4 0.4968 0.1739 0.8666 1
Co Co2 4 0.2351 0.3159 0.0655 1
B B3 4 0.1934 0.1826 0.4584 1
B B4 2 0.5000 0.3330 0.2500 1
O O5 4 0.0434 0.2972 0.3939 1
O O6 4 0.2442 0.0843 0.9490 1
O O7 4 0.2956 0.3305 0.5341 1
O O8 4 0.4021 0.1789 0.1716 1
O O9 2 0.5000 0.4011 0.7500 1
] | 1.166 | 0.3435 |
MP | BaLa2Ti3O10 | data_[Ba4La8Ti12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9191]
_cell_length_b [29.0911]
_cell_length_c [7.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaLa2Ti3O10]
_chemical_formula_sum '[Ba4 La8 Ti12 O40]'
_cell_volume [883.0110]
_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 0.2659 0.7589 1
La La1 4 0.0000 0.4254 0.2576 1
La La2 4 0.0000 0.4264 0.7575 1
Ti Ti3 4 0.0000 0.0000 0.5087 1
Ti Ti4 4 0.0000 0.1446 0.5094 1
Ti Ti5 4 0.0000 0.1447 0.0083 1
O O6 4 0.0000 0.0034 0.2606 1
O O7 4 0.0000 0.0665 0.9961 1
O O8 4 0.0000 0.0665 0.5181 1
O O9 4 0.0000 0.1283 0.2577 1
O O10 4 0.0000 0.1331 0.7580 1
O O11 4 0.0000 0.2058 0.4881 1
O O12 4 0.0000 0.2060 0.0307 1
O O13 4 0.0000 0.3695 0.5111 1
O O14 4 0.0000 0.3697 0.0053 1
O O15 4 0.0000 0.5000 0.0165 1
] | 2.104 | 0.4664 |
MP | Ir3(CO)8 | data_[Ir12C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8353]
_cell_length_b [9.8716]
_cell_length_c [15.9017]
_cell_angle_alpha [100.4861]
_cell_angle_beta [97.7251]
_cell_angle_gamma [119.1932]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ir3(CO)8]
_chemical_formula_sum '[Ir12 C32 O32]'
_cell_volume [1279.7066]
_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
[
Ir Ir0 2 0.1639 0.9165 0.7493 1
Ir Ir1 2 0.2689 0.2475 0.7859 1
Ir Ir2 2 0.2731 0.0789 0.6216 1
Ir Ir3 2 0.4331 0.6841 0.2510 1
Ir Ir4 2 0.4604 0.1535 0.8782 1
Ir Ir5 2 0.4629 0.9830 0.7144 1
C C6 2 0.0320 0.8654 0.8297 1
C C7 2 0.0376 0.7026 0.6711 1
C C8 2 0.0710 0.0372 0.6774 1
C C9 2 0.1549 0.8895 0.5236 1
C C10 2 0.1596 0.2613 0.8731 1
C C11 2 0.2087 0.6017 0.2053 1
C C12 2 0.2398 0.4008 0.7398 1
C C13 2 0.2829 0.2209 0.5531 1
C C14 2 0.3292 0.7723 0.0537 1
C C15 2 0.3378 0.9968 0.2392 1
C C16 2 0.3566 0.8940 0.8227 1
C C17 2 0.3659 0.1327 0.9768 1
C C18 2 0.3889 0.7856 0.6270 1
C C19 2 0.3965 0.5051 0.2935 1
C C20 2 0.4716 0.8617 0.3716 1
C C21 2 0.4873 0.6013 0.1289 1
O O22 2 0.0423 0.4238 0.3800 1
O O23 2 0.0463 0.1627 0.1205 1
O O24 2 0.0624 0.9977 0.3558 1
O O25 2 0.0745 0.5536 0.1804 1
O O26 2 0.0771 0.7698 0.4669 1
O O27 2 0.0957 0.2693 0.9290 1
O O28 2 0.1991 0.7221 0.0131 1
O O29 2 0.2143 0.4870 0.7095 1
O O30 2 0.2196 0.9881 0.2097 1
O O31 2 0.2978 0.3122 0.5131 1
O O32 2 0.3054 0.1119 0.0346 1
O O33 2 0.3475 0.6681 0.5738 1
O O34 2 0.3507 0.7917 0.8549 1
O O35 2 0.3754 0.3935 0.3172 1
O O36 2 0.3971 0.8474 0.4269 1
O O37 2 0.4164 0.4729 0.0740 1
] | 2.442 | 0.5002 |
MP | Li2Co3SbO8 | data_[Li8Co12Sb4O32]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.2588]
_cell_length_b [8.2588]
_cell_length_c [8.2588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Co3SbO8]
_chemical_formula_sum '[Li8 Co12 Sb4 O32]'
_cell_volume [563.3195]
_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 8 0.0039 0.4961 0.5039 1
Co Co1 12 0.1179 0.1321 0.6250 1
Sb Sb2 4 0.1250 0.8750 0.3750 1
O O3 24 0.1059 0.1197 0.3901 1
O O4 8 0.1122 0.6122 0.8878 1
] | 0.817 | 0.2795 |
MP | H21OsC9NO7 | data_[H84Os4C36N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
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 [9.3785]
_cell_length_b [12.7518]
_cell_length_c [14.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H21OsC9NO7]
_chemical_formula_sum '[H84 Os4 C36 N4 O28]'
_cell_volume [1518.8196]
_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
[
Os Os0 4 0.0032 0.1064 0.0748 1
H H1 4 0.0101 0.1392 0.8608 1
H H2 4 0.0750 0.1422 0.4291 1
H H3 4 0.1302 0.0258 0.7482 1
H H4 4 0.1317 0.0042 0.6297 1
H H5 4 0.1790 0.1322 0.6874 1
H H6 4 0.1801 0.5825 0.7409 1
H H7 4 0.1839 0.6933 0.6672 1
H H8 4 0.2296 0.2161 0.4200 1
H H9 4 0.2552 0.0772 0.4414 1
H H10 4 0.2849 0.5942 0.9211 1
H H11 4 0.3152 0.6157 0.3274 1
H H12 4 0.3238 0.6379 0.2115 1
H H13 4 0.3640 0.0143 0.6245 1
H H14 4 0.3841 0.0527 0.9093 1
H H15 4 0.4172 0.5518 0.5824 1
H H16 4 0.4279 0.5148 0.7617 1
H H17 4 0.4330 0.6543 0.0445 1
H H18 4 0.4368 0.6849 0.9278 1
H H19 4 0.4378 0.1598 0.8548 1
H H20 4 0.4460 0.1325 0.6986 1
H H21 4 0.4845 0.1184 0.1635 1
C C22 4 0.1192 0.6195 0.6625 1
C C23 4 0.1284 0.7481 0.4588 1
C C24 4 0.1453 0.1418 0.2358 1
C C25 4 0.1639 0.1409 0.4024 1
C C26 4 0.1887 0.0481 0.7037 1
C C27 4 0.3564 0.6657 0.9588 1
C C28 4 0.3830 0.5975 0.2876 1
C C29 4 0.4460 0.0468 0.7033 1
C C30 4 0.4515 0.0754 0.8704 1
N N31 4 0.3698 0.0183 0.7671 1
O O32 4 0.0656 0.1224 0.2897 1
O O33 4 0.1127 0.6741 0.0016 1
O O34 4 0.1223 0.5497 0.5893 1
O O35 4 0.1501 0.5389 0.4134 1
O O36 4 0.1591 0.1621 0.0587 1
O O37 4 0.2473 0.7446 0.4314 1
O O38 4 0.2911 0.1725 0.2827 1
] | 2.191 | 0.4755 |
MP | Zn2Si5N8 | data_[Zn16Si40N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.8330]
_cell_length_b [13.4880]
_cell_length_c [10.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Zn2Si5N8]
_chemical_formula_sum '[Zn16 Si40 N64]'
_cell_volume [1421.3717]
_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 8 0.0932 0.5433 0.8486 1
Zn Zn1 8 0.1337 0.5189 0.5792 1
Si Si2 8 0.0052 0.2145 0.9837 1
Si Si3 8 0.0202 0.6631 0.2461 1
Si Si4 8 0.1446 0.0376 0.8255 1
Si Si5 8 0.2362 0.1614 0.3979 1
Si Si6 8 0.2392 0.2209 0.6631 1
N N7 8 0.0370 0.5362 0.2388 1
N N8 8 0.0489 0.0970 0.9386 1
N N9 8 0.0966 0.7050 0.3833 1
N N10 8 0.1002 0.7286 0.1269 1
N N11 8 0.1468 0.2122 0.5227 1
N N12 8 0.1528 0.1956 0.2602 1
N N13 8 0.2399 0.6030 0.7298 1
N N14 8 0.2463 0.0347 0.4208 1
] | 1.991 | 0.4542 |
MP | NaLiV2O6 | data_[Na4Li4V8O24]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4005]
_cell_length_b [9.2384]
_cell_length_c [5.9118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaLiV2O6]
_chemical_formula_sum '[Na4 Li4 V8 O24]'
_cell_volume [534.3139]
_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 0.2865 0.7500 1
Li Li1 4 0.0000 0.0880 0.2500 1
V V2 8 0.2119 0.4080 0.2557 1
O O3 8 0.1158 0.0945 0.6442 1
O O4 8 0.1450 0.4991 0.9652 1
O O5 8 0.1477 0.2403 0.2031 1
] | 3.084 | 0.5548 |
MP | LaNdZr2O7 | data_[La4Nd4Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.6647]
_cell_length_b [7.6683]
_cell_length_c [10.8425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LaNdZr2O7]
_chemical_formula_sum '[La4 Nd4 Zr8 O28]'
_cell_volume [637.2780]
_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
[
La La0 4 0.0000 0.0000 0.5000 1
Nd Nd1 4 0.2500 0.2500 0.2500 1
Zr Zr2 4 0.0000 0.0000 0.0000 1
Zr Zr3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2086 0.4602 0.8742 1
O O5 4 0.0000 0.2500 0.0853 1
O O6 4 0.0000 0.2500 0.3724 1
O O7 4 0.0000 0.2500 0.6666 1
] | 3.62 | 0.5934 |
MP | Sn3(HO2)2 | data_[Sn24H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cc]
_cell_length_a [11.5258]
_cell_length_b [11.5393]
_cell_length_c [9.2129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1695]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sn3(HO2)2]
_chemical_formula_sum '[Sn24 H16 O32]'
_cell_volume [1225.3044]
_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
[
Sn Sn0 4 0.0374 0.3327 0.5003 1
Sn Sn1 4 0.1538 0.0437 0.5003 1
Sn Sn2 4 0.2387 0.2419 0.2206 1
Sn Sn3 4 0.2435 0.2543 0.7730 1
Sn Sn4 4 0.3286 0.4492 0.4862 1
Sn Sn5 4 0.4434 0.1580 0.5008 1
H H6 4 0.0005 0.1760 0.7373 1
H H7 4 0.1614 0.4825 0.2527 1
H H8 4 0.3180 0.0015 0.2683 1
H H9 4 0.4818 0.3324 0.7290 1
O O10 4 0.0658 0.1857 0.6686 1
O O11 4 0.1085 0.1937 0.3761 1
O O12 4 0.1747 0.4185 0.3220 1
O O13 4 0.1911 0.3817 0.6156 1
O O14 4 0.2920 0.1182 0.6250 1
O O15 4 0.3057 0.0669 0.3365 1
O O16 4 0.3723 0.2942 0.3709 1
O O17 4 0.4175 0.3167 0.6605 1
] | 2.443 | 0.5003 |
MP | Li2Fe2(SiO3)3 | data_[Li8Fe8Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4946]
_cell_length_b [7.1974]
_cell_length_c [11.9696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe2(SiO3)3]
_chemical_formula_sum '[Li8 Fe8 Si12 O36]'
_cell_volume [849.1465]
_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 0.0506 0.5657 0.1201 1
Li Li1 4 0.4214 0.0801 0.6910 1
Fe Fe2 4 0.0548 0.6102 0.4182 1
Fe Fe3 4 0.4292 0.6616 0.5520 1
Si Si4 4 0.2243 0.5294 0.9449 1
Si Si5 4 0.2383 0.1468 0.8495 1
Si Si6 4 0.2633 0.0155 0.2072 1
O O7 4 0.0909 0.6220 0.9642 1
O O8 4 0.1173 0.5013 0.2913 1
O O9 4 0.1260 0.5130 0.5923 1
O O10 4 0.1835 0.1941 0.4237 1
O O11 4 0.2433 0.5973 0.8203 1
O O12 4 0.2780 0.2443 0.2417 1
O O13 4 0.3634 0.5748 0.0547 1
O O14 4 0.3802 0.0610 0.9370 1
O O15 4 0.4049 0.5492 0.6947 1
] | 3.307 | 0.5715 |
MP | Rb2Ge(S2O7)3 | data_[Rb4Ge2S12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.9047]
_cell_length_b [9.9047]
_cell_length_c [11.4065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Rb2Ge(S2O7)3]
_chemical_formula_sum '[Rb4 Ge2 S12 O42]'
_cell_volume [969.0961]
_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 0.3333 0.6667 0.8779 1
Rb Rb1 2 0.3333 0.6667 0.4394 1
Ge Ge2 2 0.0000 0.0000 0.2425 1
S S3 6 0.0819 0.3343 0.6603 1
S S4 6 0.1485 0.8045 0.1540 1
O O5 6 0.0152 0.6480 0.4242 1
O O6 6 0.0184 0.3401 0.7948 1
O O7 6 0.0612 0.1716 0.6528 1
O O8 6 0.0630 0.1749 0.1411 1
O O9 6 0.1583 0.7496 0.0400 1
O O10 6 0.1609 0.4288 0.2391 1
O O11 6 0.2101 0.7571 0.6684 1
] | 3.81 | 0.6058 |
MP | FeH12C2N2F5 | data_[Fe4H48C8N8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7208]
_cell_length_b [7.9945]
_cell_length_c [10.1618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeH12C2N2F5]
_chemical_formula_sum '[Fe4 H48 C8 N8 F20]'
_cell_volume [789.7003]
_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 0.0000 0.0000 0.0000 1
H H1 8 0.0775 0.1384 0.3354 1
H H2 8 0.1324 0.6384 0.4411 1
H H3 8 0.1786 0.6434 0.7826 1
H H4 8 0.1845 0.6452 0.2037 1
H H5 4 0.0023 0.7500 0.3507 1
H H6 4 0.1767 0.2500 0.4566 1
H H7 4 0.1988 0.2500 0.7930 1
H H8 4 0.2281 0.2500 0.1697 1
C C9 4 0.1097 0.7500 0.3824 1
C C10 4 0.1395 0.2500 0.3551 1
N N11 4 0.1995 0.7500 0.2644 1
N N12 4 0.2393 0.7500 0.7659 1
F F13 8 0.0828 0.0231 0.8259 1
F F14 8 0.1812 0.5049 0.0809 1
F F15 4 0.0041 0.7500 0.9776 1
] | 3.601 | 0.5921 |
MP | BaHf(PO4)2 | data_[Ba2Hf2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6865]
_cell_length_b [5.3466]
_cell_length_c [7.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaHf(PO4)2]
_chemical_formula_sum '[Ba2 Hf2 P4 O16]'
_cell_volume [368.7854]
_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 0.0000 0.0000 0.5000 1
Hf Hf1 2 0.0000 0.0000 0.0000 1
P P2 4 0.1377 0.5000 0.7797 1
O O3 8 0.0383 0.2633 0.8133 1
O O4 4 0.1821 0.5000 0.5974 1
O O5 4 0.2234 0.0000 0.0895 1
] | 4.927 | 0.6695 |
MP | Li2Mn(SO4)2 | data_[Li4Mn2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [5.0559]
_cell_length_b [8.4358]
_cell_length_c [9.0341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn(SO4)2]
_chemical_formula_sum '[Li4 Mn2 S4 O16]'
_cell_volume [330.4492]
_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 0.0211 0.1333 0.1043 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
S S2 4 0.3260 0.6965 0.7958 1
O O3 4 0.1750 0.5855 0.6487 1
O O4 4 0.1914 0.6406 0.2432 1
O O5 4 0.2749 0.6475 0.9379 1
O O6 4 0.3355 0.2005 0.6367 1
] | 3.579 | 0.5906 |
MP | Na5Sm4Si4O16F | data_[Na10Sm8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.9057]
_cell_length_b [11.9057]
_cell_length_c [5.4895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Sm4Si4O16F]
_chemical_formula_sum '[Na10 Sm8 Si8 O32 F2]'
_cell_volume [778.1211]
_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 8 0.0894 0.6049 0.4919 1
Na Na1 2 0.0000 0.0000 0.0000 1
Sm Sm2 8 0.1166 0.1838 0.4800 1
Si Si3 8 0.1025 0.7528 0.9906 1
O O4 8 0.0352 0.7922 0.7441 1
O O5 8 0.0475 0.8109 0.2332 1
O O6 8 0.1073 0.6146 0.0150 1
O O7 8 0.2022 0.2327 0.0542 1
F F8 2 0.0000 0.0000 0.5000 1
] | 4.64 | 0.6545 |
MP | Li2CrSiO4 | data_[Li4Cr2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2928]
_cell_length_b [5.0811]
_cell_length_c [8.5770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li2CrSiO4]
_chemical_formula_sum '[Li4 Cr2 Si2 O8]'
_cell_volume [185.1517]
_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 2 0.5197 0.1645 0.5083 1
Li Li1 2 0.6411 0.3187 0.2501 1
Cr Cr2 2 0.9950 0.1804 0.9964 1
Si Si3 2 0.2741 0.3271 0.7543 1
O O4 2 0.2674 0.3473 0.2612 1
O O5 2 0.3574 0.2136 0.9598 1
O O6 2 0.5676 0.2561 0.7410 1
O O7 2 0.9408 0.2112 0.5590 1
] | 1.774 | 0.429 |
MP | MnO2 | data_[Mn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9201]
_cell_length_b [9.9201]
_cell_length_c [2.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [MnO2]
_chemical_formula_sum '[Mn8 O16]'
_cell_volume [287.8537]
_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
[
Mn Mn0 8 0.1517 0.3330 0.5000 1
O O1 8 0.0426 0.6648 0.5000 1
O O2 8 0.1564 0.2041 0.0000 1
] | 1.147 | 0.3404 |
MP | LiFeF4 | data_[Li2Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7628]
_cell_length_b [3.0790]
_cell_length_c [5.4747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li2 Fe2 F8]'
_cell_volume [156.6040]
_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 2 0.0000 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0899 0.0000 0.7768 1
F F3 4 0.1164 0.5000 0.2451 1
] | 3.307 | 0.5715 |
MP | K2Ag2GeS4 | data_[K16Ag16Ge8S32]
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
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.4210]
_cell_length_b [13.6265]
_cell_length_c [21.3209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Ag2GeS4]
_chemical_formula_sum '[K16 Ag16 Ge8 S32]'
_cell_volume [1865.4900]
_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
[
K K0 16 0.0000 0.0000 0.3129 1
Ag Ag1 16 0.0000 0.0000 0.0748 1
Ge Ge2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0575 0.1488 0.8106 1
] | 1.688 | 0.4184 |
MP | Li2Ni(PO3)4 | data_[Li8Ni4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
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 [7.6629]
_cell_length_b [12.4784]
_cell_length_c [11.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Ni(PO3)4]
_chemical_formula_sum '[Li8 Ni4 P16 O48]'
_cell_volume [988.3310]
_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 0.0311 0.7016 0.1421 1
Li Li1 4 0.4637 0.0602 0.5977 1
Ni Ni2 4 0.2587 0.6523 0.5121 1
P P3 4 0.0665 0.0627 0.8635 1
P P4 4 0.0812 0.1662 0.6463 1
P P5 4 0.3866 0.1785 0.3081 1
P P6 4 0.4412 0.0800 0.0971 1
O O7 4 0.0433 0.5504 0.3951 1
O O8 4 0.0703 0.0615 0.7248 1
O O9 4 0.0739 0.6480 0.6374 1
O O10 4 0.1229 0.7073 0.9315 1
O O11 4 0.1861 0.2471 0.2672 1
O O12 4 0.1968 0.1375 0.5752 1
O O13 4 0.2871 0.1045 0.9510 1
O O14 4 0.3326 0.1423 0.1649 1
O O15 4 0.3707 0.6351 0.3782 1
O O16 4 0.3908 0.0846 0.3916 1
O O17 4 0.4381 0.7489 0.1486 1
O O18 4 0.4402 0.5361 0.6302 1
] | 4.511 | 0.6475 |
MP | Sr20P12Br(O16F)3 | data_[Sr40P24Br2O96F6]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9094]
_cell_length_b [9.9094]
_cell_length_c [29.4163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sr20P12Br(O16F)3]
_chemical_formula_sum '[Sr40 P24 Br2 O96 F6]'
_cell_volume [2501.5907]
_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 3 0.0070 0.2456 0.3134 1
Sr Sr1 3 0.0082 0.2512 0.5616 1
Sr Sr2 3 0.0083 0.2515 0.8117 1
Sr Sr3 3 0.0119 0.2717 0.0626 1
Sr Sr4 3 0.2498 0.2416 0.4365 1
Sr Sr5 3 0.2511 0.2429 0.9371 1
Sr Sr6 3 0.2515 0.2432 0.6867 1
Sr Sr7 3 0.2665 0.2546 0.1872 1
Sr Sr8 1 0.3333 0.6667 0.1264 1
Sr Sr9 1 0.3333 0.6667 0.2509 1
Sr Sr10 1 0.3333 0.6667 0.3752 1
Sr Sr11 1 0.3333 0.6667 0.4993 1
Sr Sr12 1 0.3333 0.6667 0.6247 1
Sr Sr13 1 0.3333 0.6667 0.7491 1
Sr Sr14 1 0.3333 0.6667 0.8747 1
Sr Sr15 1 0.3333 0.6667 0.9994 1
Sr Sr16 1 0.6667 0.3333 0.1245 1
Sr Sr17 1 0.6667 0.3333 0.2520 1
Sr Sr18 1 0.6667 0.3333 0.3753 1
Sr Sr19 1 0.6667 0.3333 0.5000 1
Sr Sr20 1 0.6667 0.3333 0.6242 1
Sr Sr21 1 0.6667 0.3333 0.7496 1
Sr Sr22 1 0.6667 0.3333 0.8737 1
Sr Sr23 1 0.6667 0.3333 0.9977 1
P P24 3 0.0293 0.3978 0.6876 1
P P25 3 0.0296 0.3975 0.9374 1
P P26 3 0.0297 0.3986 0.4378 1
P P27 3 0.0354 0.4062 0.1876 1
P P28 3 0.3977 0.3684 0.5626 1
P P29 3 0.3977 0.3684 0.8126 1
P P30 3 0.3983 0.3654 0.0617 1
P P31 3 0.4044 0.3733 0.3130 1
Br Br32 1 0.0000 0.0000 0.1112 1
Br Br33 1 0.0000 0.0000 0.2369 1
O O34 3 0.0804 0.3419 0.6449 1
O O35 3 0.0811 0.3433 0.3950 1
O O36 3 0.0811 0.3422 0.8947 1
O O37 3 0.0818 0.3439 0.7305 1
O O38 3 0.0824 0.3447 0.4806 1
O O39 3 0.0825 0.3439 0.9803 1
O O40 3 0.0869 0.3519 0.1446 1
O O41 3 0.0897 0.3579 0.2308 1
O O42 3 0.1167 0.5796 0.9376 1
O O43 3 0.1171 0.5806 0.4376 1
O O44 3 0.1173 0.5799 0.6875 1
O O45 3 0.1232 0.5883 0.1865 1
O O46 3 0.1471 0.6679 0.0628 1
O O47 3 0.1494 0.6688 0.3129 1
O O48 3 0.1508 0.6708 0.5628 1
O O49 3 0.1509 0.6707 0.8129 1
O O50 3 0.3253 0.2498 0.0214 1
O O51 3 0.3419 0.2617 0.7699 1
O O52 3 0.3419 0.2616 0.5198 1
O O53 3 0.3438 0.2620 0.6055 1
O O54 3 0.3438 0.2620 0.8555 1
O O55 3 0.3475 0.2643 0.3552 1
O O56 3 0.3574 0.2704 0.2693 1
O O57 3 0.3659 0.2708 0.1065 1
O O58 3 0.4788 0.1506 0.9374 1
O O59 3 0.4798 0.1506 0.4380 1
O O60 3 0.4800 0.1508 0.6878 1
O O61 3 0.4828 0.1450 0.1873 1
O O62 3 0.5304 0.1166 0.3142 1
O O63 3 0.5374 0.1173 0.5625 1
O O64 3 0.5374 0.1173 0.8125 1
O O65 3 0.5410 0.1204 0.0564 1
F F66 1 0.0000 0.0000 0.3378 1
F F67 1 0.0000 0.0000 0.4424 1
F F68 1 0.0000 0.0000 0.5635 1
F F69 1 0.0000 0.0000 0.6883 1
F F70 1 0.0000 0.0000 0.8134 1
F F71 1 0.0000 0.0000 0.9396 1
] | 4.73 | 0.6593 |
MP | Mg3B7ClO13 | data_[Mg24B56Cl8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.1720]
_cell_length_b [12.1720]
_cell_length_c [12.1720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Mg3B7ClO13]
_chemical_formula_sum '[Mg24 B56 Cl8 O104]'
_cell_volume [1803.3750]
_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
[
Mg Mg0 24 0.0000 0.0000 0.2500 1
B B1 32 0.1694 0.1694 0.1694 1
B B2 24 0.0000 0.2500 0.2500 1
Cl Cl3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0689 0.2293 0.1523 1
O O5 8 0.2500 0.2500 0.2500 1
] | 5.931 | 0.7161 |
MP | KNbWO6 | data_[K4Nb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.4494]
_cell_length_b [10.5587]
_cell_length_c [7.4440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [KNbWO6]
_chemical_formula_sum '[K4 Nb4 W4 O24]'
_cell_volume [585.5166]
_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 0.2500 0.6551 0.9280 1
Nb Nb1 4 0.0000 0.0000 0.9897 1
W W2 4 0.2500 0.2457 0.2417 1
O O3 8 0.0654 0.1271 0.1944 1
O O4 8 0.0671 0.1284 0.8141 1
O O5 4 0.2500 0.1916 0.5016 1
O O6 4 0.2500 0.5653 0.5083 1
] | 3.035 | 0.551 |
MP | Mg2Te3O8 | data_[Mg8Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8238]
_cell_length_b [5.3208]
_cell_length_c [11.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2Te3O8]
_chemical_formula_sum '[Mg8 Te12 O32]'
_cell_volume [795.9560]
_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
[
Mg Mg0 8 0.2319 0.1910 0.3520 1
Te Te1 8 0.1378 0.1857 0.0572 1
Te Te2 4 0.0000 0.1539 0.7500 1
O O3 8 0.0804 0.0675 0.3535 1
O O4 8 0.1148 0.1328 0.6369 1
O O5 8 0.2002 0.3550 0.1922 1
O O6 8 0.2366 0.4933 0.9729 1
] | 3.501 | 0.5853 |
MP | Y2ReO5 | data_[Y8Re4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.5773]
_cell_length_b [8.5773]
_cell_length_c [5.6896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [Y2ReO5]
_chemical_formula_sum '[Y8 Re4 O20]'
_cell_volume [418.5920]
_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
[
Y Y0 8 0.1400 0.1498 0.7502 1
Re Re1 2 0.0000 0.5000 0.1489 1
Re Re2 2 0.0000 0.5000 0.5449 1
O O3 8 0.0938 0.7025 0.6023 1
O O4 8 0.0951 0.2977 0.0992 1
O O5 2 0.0000 0.0000 0.0000 1
O O6 2 0.0000 0.0000 0.5000 1
] | 0.965 | 0.3084 |
MP | AgCNO | data_[Ag2C2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.5952]
_cell_length_b [6.2326]
_cell_length_c [5.5694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [AgCNO]
_chemical_formula_sum '[Ag2 C2 N2 O2]'
_cell_volume [124.7959]
_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
[
Ag Ag0 2 0.0000 0.5000 0.1017 1
C C1 2 0.0000 0.0000 0.6666 1
N N2 2 0.0000 0.0000 0.4528 1
O O3 2 0.0000 0.0000 0.2279 1
] | 1.302 | 0.365 |
MP | KFeS2O9 | data_[K2Fe2S4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1057]
_cell_length_b [5.2086]
_cell_length_c [9.2479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8538]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KFeS2O9]
_chemical_formula_sum '[K2 Fe2 S4 O18]'
_cell_volume [380.6559]
_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 2 0.4242 0.2500 0.7827 1
Fe Fe1 2 0.0883 0.7500 0.2259 1
S S2 2 0.1540 0.7500 0.8822 1
S S3 2 0.3322 0.2500 0.3457 1
O O4 4 0.1001 0.5163 0.7879 1
O O5 4 0.2699 0.0173 0.2508 1
O O6 2 0.0626 0.7500 0.0051 1
O O7 2 0.1067 0.7500 0.4542 1
O O8 2 0.2609 0.2500 0.4798 1
O O9 2 0.3375 0.7500 0.9338 1
O O10 2 0.4835 0.7500 0.6238 1
] | 0.181 | 0.1005 |
MP | Li9Fe5O12 | data_[Li18Fe10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1941]
_cell_length_b [9.2472]
_cell_length_c [10.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li9Fe5O12]
_chemical_formula_sum '[Li18 Fe10 O24]'
_cell_volume [486.4213]
_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 8 0.0733 0.2605 0.7435 1
Li Li1 4 0.2060 0.0000 0.7689 1
Li Li2 4 0.2283 0.5000 0.6958 1
Li Li3 2 0.0000 0.0000 0.5000 1
Fe Fe4 4 0.0000 0.1653 0.0000 1
Fe Fe5 4 0.0000 0.3338 0.5000 1
Fe Fe6 2 0.0000 0.5000 0.0000 1
O O7 8 0.1682 0.1764 0.3812 1
O O8 8 0.1773 0.3345 0.1085 1
O O9 4 0.1195 0.5000 0.3840 1
O O10 4 0.1693 0.0000 0.1080 1
] | 0.279 | 0.1375 |
MP | NaTbMnWO6 | data_[Na2Tb2Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4831]
_cell_length_b [5.6738]
_cell_length_c [8.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaTbMnWO6]
_chemical_formula_sum '[Na2 Tb2 Mn2 W2 O12]'
_cell_volume [249.1313]
_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 0.2512 0.8059 0.0009 1
Tb Tb1 2 0.2653 0.7094 0.5015 1
Mn Mn2 2 0.2480 0.2655 0.7582 1
W W3 2 0.2383 0.2752 0.2438 1
O O4 2 0.0604 0.6081 0.7747 1
O O5 2 0.0893 0.5797 0.2172 1
O O6 2 0.1368 0.3161 0.4931 1
O O7 2 0.3301 0.2377 0.0203 1
O O8 2 0.4333 0.9998 0.3216 1
O O9 2 0.4696 0.9668 0.6799 1
] | 2.271 | 0.4836 |
MP | ZnBi4(PO6)2 | data_[Zn32Bi128P64O384]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Bi 2.0200 1.6000 1.0350
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 [33.8913]
_cell_length_b [10.9651]
_cell_length_c [28.1313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZnBi4(PO6)2]
_chemical_formula_sum '[Zn32 Bi128 P64 O384]'
_cell_volume [8902.6126]
_cell_formula_units_Z [32]
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 8 0.0724 0.1607 0.4532 1
Zn Zn1 8 0.1221 0.2232 0.0029 1
Zn Zn2 8 0.1243 0.4602 0.4965 1
Zn Zn3 8 0.1891 0.1161 0.5478 1
Bi Bi4 8 0.0207 0.3796 0.6946 1
Bi Bi5 8 0.0231 0.1170 0.1994 1
Bi Bi6 8 0.0460 0.3514 0.5706 1
Bi Bi7 8 0.0500 0.1224 0.0758 1
Bi Bi8 8 0.0618 0.1388 0.8017 1
Bi Bi9 8 0.0625 0.3741 0.3004 1
Bi Bi10 8 0.0956 0.3432 0.1934 1
Bi Bi11 8 0.0970 0.1567 0.6895 1
Bi Bi12 8 0.1490 0.3957 0.8004 1
Bi Bi13 8 0.1533 0.0843 0.3070 1
Bi Bi14 8 0.1861 0.8771 0.6975 1
Bi Bi15 8 0.1877 0.3906 0.6943 1
Bi Bi16 8 0.2008 0.4046 0.4283 1
Bi Bi17 8 0.2063 0.1316 0.9275 1
Bi Bi18 8 0.2254 0.3704 0.2992 1
Bi Bi19 8 0.2270 0.1372 0.7990 1
P P20 8 0.0159 0.3890 0.4218 1
P P21 8 0.0183 0.0991 0.9188 1
P P22 8 0.1254 0.1207 0.5918 1
P P23 8 0.1269 0.1340 0.4081 1
P P24 8 0.1271 0.3872 0.0944 1
P P25 8 0.1309 0.3662 0.9079 1
P P26 8 0.2242 0.1422 0.0844 1
P P27 8 0.2305 0.3676 0.5813 1
O O28 8 0.0037 0.3732 0.1416 1
O O29 8 0.0086 0.3029 0.0578 1
O O30 8 0.0104 0.1387 0.8617 1
O O31 8 0.0132 0.4770 0.9368 1
O O32 8 0.0176 0.0466 0.4200 1
O O33 8 0.0243 0.1369 0.5765 1
O O34 8 0.0622 0.1459 0.9712 1
O O35 8 0.0665 0.3446 0.6555 1
O O36 8 0.0690 0.3491 0.4566 1
O O37 8 0.0725 0.1490 0.1606 1
O O38 8 0.0738 0.1569 0.3746 1
O O39 8 0.0780 0.2487 0.7473 1
O O40 8 0.0808 0.4963 0.2485 1
O O41 8 0.0811 0.2503 0.2525 1
O O42 8 0.0837 0.0035 0.7564 1
O O43 8 0.0896 0.3733 0.8470 1
O O44 8 0.0907 0.1158 0.5295 1
O O45 8 0.0996 0.4947 0.0993 1
O O46 8 0.1085 0.2626 0.1007 1
O O47 8 0.1170 0.2391 0.6172 1
O O48 8 0.1176 0.0103 0.6212 1
O O49 8 0.1209 0.3904 0.0347 1
O O50 8 0.1269 0.2557 0.9385 1
O O51 8 0.1362 0.4922 0.9373 1
O O52 8 0.1393 0.1268 0.4703 1
O O53 8 0.1396 0.0142 0.3901 1
O O54 8 0.1524 0.2399 0.3991 1
O O55 8 0.1650 0.7521 0.7453 1
O O56 8 0.1654 0.2524 0.7394 1
O O57 8 0.1669 0.4986 0.2445 1
O O58 8 0.1690 0.9989 0.2473 1
O O59 8 0.1707 0.4219 0.3423 1
O O60 8 0.1727 0.1398 0.0668 1
O O61 8 0.1770 0.1217 0.6084 1
O O62 8 0.1772 0.3511 0.9078 1
O O63 8 0.1773 0.6328 0.0523 1
O O64 8 0.1780 0.6011 0.6426 1
O O65 8 0.1796 0.1107 0.8410 1
O O66 8 0.2318 0.0236 0.0576 1
O O67 8 0.2333 0.2582 0.0599 1
O O68 8 0.2426 0.7666 0.0700 1
O O69 8 0.2435 0.3630 0.8510 1
O O70 8 0.2454 0.1136 0.3548 1
O O71 8 0.2479 0.4600 0.5543 1
O O72 8 0.2484 0.0082 0.7460 1
O O73 8 0.2498 0.2587 0.7454 1
O O74 4 0.0000 0.0145 0.7500 1
O O75 4 0.0000 0.2447 0.2500 1
O O76 4 0.0000 0.2599 0.7500 1
O O77 4 0.0000 0.4895 0.2500 1
] | 3.16 | 0.5606 |
MP | Li2MnBO4 | data_[Li8Mn4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2336]
_cell_length_b [6.0210]
_cell_length_c [4.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2MnBO4]
_chemical_formula_sum '[Li8 Mn4 B4 O16]'
_cell_volume [306.2345]
_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 8 0.1756 0.0072 0.7379 1
Mn Mn1 4 0.0668 0.7500 0.3303 1
B B2 4 0.0720 0.2500 0.2031 1
O O3 8 0.1383 0.0480 0.3208 1
O O4 4 0.0693 0.7500 0.7204 1
O O5 4 0.0821 0.2500 0.9093 1
] | 1.024 | 0.3192 |
MP | Rb2MnSi5O12 | data_[Rb16Mn8Si40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.6274]
_cell_length_b [13.9808]
_cell_length_c [13.8619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2MnSi5O12]
_chemical_formula_sum '[Rb16 Mn8 Si40 O96]'
_cell_volume [2640.9919]
_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 0.1181 0.1029 0.3939 1
Rb Rb1 8 0.1279 0.6385 0.6516 1
Mn Mn2 8 0.1265 0.6680 0.9407 1
Si Si3 8 0.0904 0.6142 0.3679 1
Si Si4 8 0.0953 0.1351 0.6833 1
Si Si5 8 0.1265 0.1669 0.1032 1
Si Si6 8 0.1495 0.0957 0.8943 1
Si Si7 8 0.1715 0.5758 0.1570 1
O O8 8 0.0155 0.6260 0.8515 1
O O9 8 0.0256 0.1390 0.1603 1
O O10 8 0.0862 0.5034 0.4076 1
O O11 8 0.1017 0.1532 0.8010 1
O O12 8 0.1022 0.6298 0.0819 1
O O13 8 0.1151 0.1645 0.9862 1
O O14 8 0.1378 0.6857 0.4446 1
O O15 8 0.1528 0.6158 0.2667 1
O O16 8 0.1584 0.2241 0.6331 1
O O17 8 0.1628 0.0417 0.6543 1
O O18 8 0.2088 0.0903 0.1392 1
O O19 8 0.2347 0.5799 0.8867 1
] | 3.164 | 0.5609 |
MP | GdZnPO | data_[Gd6Zn6P6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9355]
_cell_length_b [3.9355]
_cell_length_c [30.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GdZnPO]
_chemical_formula_sum '[Gd6 Zn6 P6 O6]'
_cell_volume [411.1440]
_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
[
Gd Gd0 6 0.0000 0.0000 0.3804 1
Zn Zn1 6 0.0000 0.0000 0.1963 1
P P2 6 0.0000 0.0000 0.1125 1
O O3 6 0.0000 0.0000 0.3053 1
] | 0.576 | 0.2248 |
MP | NaCoO2 | data_[Na3Co3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0191]
_cell_length_b [3.0191]
_cell_length_c [16.4176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaCoO2]
_chemical_formula_sum '[Na3 Co3 O6]'
_cell_volume [129.5974]
_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
[
Na Na0 3 0.0000 0.0000 0.1690 1
Co Co1 3 0.0000 0.0000 0.9994 1
O O2 3 0.0000 0.0000 0.3983 1
O O3 3 0.0000 0.0000 0.6009 1
] | 2.069 | 0.4627 |
MP | SrCeN2 | data_[Sr4Ce4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.2256]
_cell_length_b [5.2256]
_cell_length_c [10.3062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [SrCeN2]
_chemical_formula_sum '[Sr4 Ce4 N8]'
_cell_volume [281.4328]
_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 4 0.0000 0.0000 0.0000 1
Ce Ce1 4 0.0000 0.0000 0.5000 1
N N2 8 0.0000 0.0000 0.2795 1
] | 0.812 | 0.2785 |
MP | Mn2PC11SO8F9 | data_[Mn8P4C44S4O32F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [15.3727]
_cell_length_b [9.2391]
_cell_length_c [14.7022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2PC11SO8F9]
_chemical_formula_sum '[Mn8 P4 C44 S4 O32 F36]'
_cell_volume [1994.9592]
_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
[
Mn Mn0 4 0.1412 0.5094 0.7133 1
Mn Mn1 4 0.3284 0.2379 0.7622 1
P P2 4 0.2899 0.0352 0.3087 1
C C3 4 0.0247 0.5171 0.6317 1
C C4 4 0.0964 0.0889 0.3005 1
C C5 4 0.1023 0.1507 0.6349 1
C C6 4 0.1303 0.6801 0.7709 1
C C7 4 0.1793 0.6112 0.6218 1
C C8 4 0.2746 0.1452 0.8452 1
C C9 4 0.3062 0.0161 0.4417 1
C C10 4 0.3424 0.0607 0.7118 1
C C11 4 0.3744 0.6131 0.8040 1
C C12 4 0.3843 0.1794 0.1779 1
C C13 4 0.4380 0.2267 0.8548 1
S S14 4 0.1851 0.2058 0.1428 1
O O15 4 0.0488 0.0254 0.9192 1
O O16 4 0.0642 0.1431 0.3539 1
O O17 4 0.1239 0.7104 0.3070 1
O O18 4 0.1973 0.6760 0.5626 1
O O19 4 0.2463 0.0809 0.8978 1
O O20 4 0.3535 0.5506 0.1806 1
O O21 4 0.4207 0.1350 0.1250 1
O O22 4 0.4933 0.7174 0.5857 1
F F23 4 0.0210 0.1853 0.5702 1
F F24 4 0.0838 0.1208 0.7187 1
F F25 4 0.1316 0.0245 0.6057 1
F F26 4 0.2571 0.1212 0.4708 1
F F27 4 0.2767 0.6137 0.9649 1
F F28 4 0.3542 0.7432 0.8370 1
F F29 4 0.3742 0.6340 0.7118 1
F F30 4 0.3946 0.0329 0.4950 1
F F31 4 0.4619 0.5790 0.8543 1
] | 3.133 | 0.5586 |
MP | LuAgTe2 | data_[Lu1Ag1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4338]
_cell_length_b [4.4338]
_cell_length_c [7.3862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LuAgTe2]
_chemical_formula_sum '[Lu1 Ag1 Te2]'
_cell_volume [125.7516]
_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
[
Lu Lu0 1 0.0000 0.0000 0.5894 1
Ag Ag1 1 0.3333 0.6667 0.9997 1
Te Te2 1 0.3333 0.6667 0.3745 1
Te Te3 1 0.6667 0.3333 0.8288 1
] | 1.165 | 0.3434 |
MP | Ca2FeMoO6 | data_[Ca4Fe2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4576]
_cell_length_b [5.5972]
_cell_length_c [9.5022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2FeMoO6]
_chemical_formula_sum '[Ca4 Fe2 Mo2 O12]'
_cell_volume [239.1629]
_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
[
Ca Ca0 4 0.2659 0.5523 0.2542 1
Fe Fe1 2 0.5000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.0000 0.0000 1
O O3 4 0.1599 0.5293 0.7519 1
O O4 4 0.2405 0.2147 0.5482 1
O O5 4 0.3490 0.7055 0.5487 1
] | 1.119 | 0.3357 |
MP | AgH2C7O3F5 | data_[Ag4H8C28O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [18.4835]
_cell_length_b [3.8563]
_cell_length_c [14.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgH2C7O3F5]
_chemical_formula_sum '[Ag4 H8 C28 O12 F20]'
_cell_volume [961.6587]
_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 0.4814 0.1436 0.6690 1
H H1 4 0.3734 0.6030 0.5402 1
H H2 4 0.4139 0.6842 0.4641 1
C C3 4 0.1053 0.5590 0.6875 1
C C4 4 0.1330 0.6369 0.6114 1
C C5 4 0.1563 0.0569 0.2787 1
C C6 4 0.2112 0.5958 0.6267 1
C C7 4 0.2344 0.0893 0.2927 1
C C8 4 0.2639 0.0152 0.2177 1
C C9 4 0.3488 0.0532 0.2340 1
O O10 4 0.3644 0.2150 0.1666 1
O O11 4 0.3958 0.5818 0.8125 1
O O12 4 0.4236 0.6536 0.5350 1
F F13 4 0.0300 0.5963 0.6734 1
F F14 4 0.0839 0.7452 0.0243 1
F F15 4 0.1296 0.1374 0.3515 1
F F16 4 0.2353 0.6771 0.5513 1
F F17 4 0.2819 0.2057 0.3817 1
] | 2.829 | 0.5344 |
MP | Li3Cr(BO3)2 | data_[Li12Cr4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [5.2630]
_cell_length_b [8.7055]
_cell_length_c [10.7711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cr(BO3)2]
_chemical_formula_sum '[Li12 Cr4 B8 O24]'
_cell_volume [441.8645]
_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 0.0769 0.0308 0.3866 1
Li Li1 4 0.4406 0.6522 0.1236 1
Li Li2 4 0.4771 0.0425 0.8525 1
Cr Cr3 4 0.0138 0.2099 0.1243 1
B B4 4 0.0296 0.1430 0.8654 1
B B5 4 0.4514 0.1951 0.6179 1
O O6 4 0.1082 0.5033 0.3473 1
O O7 4 0.1664 0.6749 0.5848 1
O O8 4 0.1670 0.2377 0.3324 1
O O9 4 0.2417 0.0894 0.6073 1
O O10 4 0.3268 0.6560 0.9095 1
O O11 4 0.4078 0.1591 0.1566 1
] | 3.135 | 0.5587 |
MP | HC2N3 | data_[H12C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2259]
_cell_length_b [12.7729]
_cell_length_c [16.9600]
_cell_angle_alpha [89.9826]
_cell_angle_beta [89.9316]
_cell_angle_gamma [89.6218]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HC2N3]
_chemical_formula_sum '[H12 C24 N36]'
_cell_volume [915.4189]
_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
[
H H0 1 0.0247 0.0497 0.4215 1
H H1 1 0.0254 0.5544 0.0804 1
H H2 1 0.0370 0.8907 0.1163 1
H H3 1 0.0375 0.6821 0.1238 1
H H4 1 0.0379 0.1751 0.3741 1
H H5 1 0.0382 0.3846 0.3816 1
H H6 1 0.9623 0.3186 0.8754 1
H H7 1 0.9623 0.8178 0.6246 1
H H8 1 0.9624 0.6051 0.6180 1
H H9 1 0.9640 0.1040 0.8804 1
H H10 1 0.9756 0.9431 0.5776 1
H H11 1 0.9760 0.4431 0.9241 1
C C12 1 0.0001 0.8188 0.5039 1
C C13 1 0.0002 0.3181 0.9962 1
C C14 1 0.0002 0.1739 0.4947 1
C C15 1 0.0224 0.6702 0.4268 1
C C16 1 0.0227 0.1704 0.0737 1
C C17 1 0.0362 0.8468 0.3706 1
C C18 1 0.0365 0.3472 0.1292 1
C C19 1 0.0429 0.5348 0.3387 1
C C20 1 0.0433 0.0358 0.1628 1
C C21 1 0.0498 0.6965 0.2837 1
C C22 1 0.0499 0.8653 0.2368 1
C C23 1 0.0502 0.1976 0.2166 1
C C24 1 0.0504 0.3665 0.2624 1
C C25 1 0.9497 0.7937 0.7828 1
C C26 1 0.9499 0.1253 0.7610 1
C C27 1 0.9499 0.6246 0.7375 1
C C28 1 0.9501 0.2941 0.7154 1
C C29 1 0.9568 0.9561 0.8361 1
C C30 1 0.9572 0.4561 0.6614 1
C C31 1 0.9637 0.6444 0.8708 1
C C32 1 0.9638 0.1446 0.6278 1
C C33 1 0.9770 0.8221 0.9251 1
C C34 1 0.9777 0.3217 0.5725 1
C C35 1 0.9997 0.6753 0.0036 1
N N36 1 0.0019 0.7117 0.4985 1
N N37 1 0.0022 0.2111 0.0018 1
N N38 1 0.0197 0.3866 0.0578 1
N N39 1 0.0198 0.8869 0.4419 1
N N40 1 0.0238 0.6343 0.0751 1
N N41 1 0.0238 0.1301 0.4243 1
N N42 1 0.0263 0.5667 0.4142 1
N N43 1 0.0268 0.0672 0.0871 1
N N44 1 0.0387 0.7377 0.3602 1
N N45 1 0.0388 0.2382 0.1400 1
N N46 1 0.0468 0.9276 0.1700 1
N N47 1 0.0468 0.4268 0.3301 1
N N48 1 0.0470 0.9099 0.3075 1
N N49 1 0.0477 0.4110 0.1917 1
N N50 1 0.0535 0.7612 0.2213 1
N N51 1 0.0538 0.2624 0.2783 1
N N52 1 0.0547 0.5937 0.2733 1
N N53 1 0.0553 0.0947 0.2279 1
N N54 1 0.9448 0.8965 0.7712 1
N N55 1 0.9452 0.3969 0.7265 1
N N56 1 0.9461 0.7285 0.7213 1
N N57 1 0.9464 0.2292 0.7771 1
N N58 1 0.9524 0.0807 0.6902 1
N N59 1 0.9529 0.5803 0.8085 1
N N60 1 0.9536 0.5639 0.6700 1
N N61 1 0.9538 0.0640 0.8281 1
N N62 1 0.9609 0.7534 0.8595 1
N N63 1 0.9614 0.2536 0.6387 1
N N64 1 0.9731 0.9251 0.9118 1
N N65 1 0.9738 0.4249 0.5857 1
N N66 1 0.9766 0.3626 0.9260 1
N N67 1 0.9766 0.8627 0.5744 1
N N68 1 0.9805 0.6057 0.9427 1
N N69 1 0.9806 0.1053 0.5563 1
N N70 1 0.9975 0.7821 0.9972 1
N N71 1 0.9983 0.2809 0.5005 1
] | 2.401 | 0.4963 |
MP | Ba15Fe7S25 | data_[Ba60Fe28S100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [42.3032]
_cell_length_b [9.6166]
_cell_length_c [12.7571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba15Fe7S25]
_chemical_formula_sum '[Ba60 Fe28 S100]'
_cell_volume [5189.7678]
_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 8 0.0148 0.5255 0.1586 1
Ba Ba1 8 0.0937 0.5035 0.7034 1
Ba Ba2 8 0.1087 0.0129 0.3435 1
Ba Ba3 8 0.1846 0.0301 0.8941 1
Ba Ba4 8 0.2152 0.5154 0.2220 1
Ba Ba5 4 0.0238 0.7500 0.4562 1
Ba Ba6 4 0.0866 0.2500 0.9852 1
Ba Ba7 4 0.1122 0.7500 0.0581 1
Ba Ba8 4 0.1858 0.2500 0.5803 1
Ba Ba9 4 0.2253 0.7500 0.4988 1
Fe Fe10 4 0.0303 0.2500 0.3409 1
Fe Fe11 4 0.0363 0.7500 0.8985 1
Fe Fe12 4 0.0567 0.2500 0.5383 1
Fe Fe13 4 0.1452 0.7500 0.5107 1
Fe Fe14 4 0.1588 0.2500 0.1543 1
Fe Fe15 4 0.1704 0.7500 0.7044 1
Fe Fe16 4 0.2340 0.7500 0.9455 1
S S17 8 0.0377 0.0635 0.4463 1
S S18 8 0.0609 0.5513 0.9356 1
S S19 8 0.1361 0.0496 0.1058 1
S S20 8 0.1642 0.5622 0.5999 1
S S21 8 0.2401 0.0557 0.4754 1
S S22 4 0.0082 0.2500 0.0063 1
S S23 4 0.0222 0.7500 0.7203 1
S S24 4 0.0370 0.2500 0.7054 1
S S25 4 0.0635 0.7500 0.2437 1
S S26 4 0.0665 0.2500 0.2201 1
S S27 4 0.0934 0.7500 0.5266 1
S S28 4 0.1084 0.2500 0.5293 1
S S29 4 0.1337 0.7500 0.8245 1
S S30 4 0.1361 0.2500 0.8028 1
S S31 4 0.1635 0.7500 0.3430 1
S S32 4 0.1681 0.2500 0.3254 1
S S33 4 0.1921 0.7500 0.0489 1
S S34 4 0.2057 0.2500 0.0690 1
S S35 4 0.2221 0.7500 0.7645 1
S S36 4 0.2340 0.2500 0.7798 1
] | 0.036 | 0.0291 |
MP | Os(SCl4)6 | data_[Os2S12Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.0213]
_cell_length_b [23.3067]
_cell_length_c [15.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Os(SCl4)6]
_chemical_formula_sum '[Os2 S12 Cl48]'
_cell_volume [4201.7819]
_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
[
Os Os0 2 0.0000 0.0000 0.0000 1
S S1 8 0.0808 0.0934 0.9969 1
S S2 4 0.0554 0.0000 0.1515 1
Cl Cl3 8 0.0043 0.4572 0.7424 1
Cl Cl4 8 0.0267 0.2285 0.0680 1
Cl Cl5 8 0.0868 0.9095 0.2147 1
Cl Cl6 8 0.1058 0.1826 0.2544 1
Cl Cl7 8 0.1403 0.3486 0.4479 1
Cl Cl8 8 0.1652 0.4064 0.5453 1
] | 0.022 | 0.0198 |
MP | SiH12N2(O2F3)2 | data_[Si4H48N8O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5379]
_cell_length_b [7.4226]
_cell_length_c [10.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SiH12N2(O2F3)2]
_chemical_formula_sum '[Si4 H48 N8 O16 F24]'
_cell_volume [841.2048]
_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
[
Si Si0 4 0.0000 0.1155 0.2500 1
H H1 8 0.0655 0.4977 0.9261 1
H H2 8 0.0665 0.2823 0.9259 1
H H3 8 0.1459 0.0628 0.6287 1
H H4 8 0.1854 0.4103 0.8720 1
H H5 8 0.2197 0.3939 0.1830 1
H H6 8 0.2325 0.3255 0.3454 1
N N7 8 0.2425 0.0746 0.6988 1
O O8 8 0.1199 0.3908 0.9634 1
O O9 8 0.2044 0.4067 0.7934 1
F F10 8 0.0043 0.2783 0.3690 1
F F11 8 0.0043 0.0505 0.8679 1
F F12 8 0.1602 0.1180 0.3689 1
] | 6.159 | 0.7257 |
MP | Sb4(TeSe)3 | data_[Sb8Te6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.3195]
_cell_length_b [4.2099]
_cell_length_c [7.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sb4(TeSe)3]
_chemical_formula_sum '[Sb8 Te6 Se6]'
_cell_volume [618.9525]
_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
[
Sb Sb0 2 0.0887 0.5000 0.1968 1
Sb Sb1 2 0.0897 0.0000 0.6961 1
Sb Sb2 2 0.4077 0.0000 0.8078 1
Sb Sb3 2 0.4090 0.5000 0.2992 1
Te Te4 2 0.1763 0.5000 0.8935 1
Te Te5 2 0.1771 0.0000 0.3902 1
Te Te6 2 0.3209 0.5000 0.6098 1
Se Se7 2 0.3344 0.0000 0.1088 1
Se Se8 2 0.4967 0.0000 0.4980 1
Se Se9 2 0.4995 0.5000 0.9998 1
] | 0.208 | 0.1113 |
MP | Li8BiS6 | data_[Li16Bi2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [7.1146]
_cell_length_b [7.1146]
_cell_length_c [13.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Li8BiS6]
_chemical_formula_sum '[Li16 Bi2 S12]'
_cell_volume [590.8777]
_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 6 0.0000 0.3259 0.2655 1
Li Li1 6 0.0000 0.3888 0.6328 1
Li Li2 4 0.3333 0.6667 0.3961 1
Bi Bi3 2 0.0000 0.0000 0.4922 1
S S4 6 0.0000 0.3536 0.4503 1
S S5 4 0.3333 0.6667 0.2136 1
S S6 2 0.0000 0.0000 0.1882 1
] | 0.016 | 0.0153 |
MP | CrPb2F7 | data_[Cr4Pb8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5251]
_cell_length_b [11.3233]
_cell_length_c [9.6591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrPb2F7]
_chemical_formula_sum '[Cr4 Pb8 F28]'
_cell_volume [604.1765]
_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
[
Cr Cr0 4 0.2994 0.6329 0.7071 1
Pb Pb1 4 0.2222 0.1864 0.0550 1
Pb Pb2 4 0.2398 0.5615 0.1358 1
F F3 4 0.0400 0.7430 0.7585 1
F F4 4 0.0800 0.0025 0.1956 1
F F5 4 0.1210 0.1143 0.5050 1
F F6 4 0.2104 0.6752 0.5182 1
F F7 4 0.4013 0.5940 0.8955 1
F F8 4 0.4454 0.0315 0.8559 1
F F9 4 0.4677 0.2359 0.2859 1
] | 3.614 | 0.593 |
MP | KLiSO4 | data_[K2Li2S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.2137]
_cell_length_b [5.2137]
_cell_length_c [8.8186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KLiSO4]
_chemical_formula_sum '[K2 Li2 S2 O8]'
_cell_volume [207.5982]
_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 2 0.0000 0.0000 0.4899 1
Li Li1 2 0.3333 0.6667 0.8027 1
S S2 2 0.3333 0.6667 0.1923 1
O O3 6 0.0597 0.3993 0.2473 1
O O4 2 0.3333 0.6667 0.0233 1
] | 5.322 | 0.6888 |
MP | Ge(PbS2)2 | data_[Ge4Pb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1838]
_cell_length_b [9.4072]
_cell_length_c [10.9305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ge(PbS2)2]
_chemical_formula_sum '[Ge4 Pb8 S16]'
_cell_volume [767.7030]
_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
[
Ge Ge0 4 0.2837 0.6915 0.4932 1
Pb Pb1 4 0.0334 0.1756 0.8375 1
Pb Pb2 4 0.4074 0.0460 0.6519 1
S S3 4 0.0840 0.6336 0.9443 1
S S4 4 0.2178 0.5873 0.2953 1
S S5 4 0.2482 0.5253 0.6287 1
S S6 4 0.4477 0.2043 0.4061 1
] | 2.031 | 0.4586 |
MP | Na2Y2B2TeO10 | data_[Na4Y4B4Te2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3879]
_cell_length_b [10.0753]
_cell_length_c [6.8149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Y2B2TeO10]
_chemical_formula_sum '[Na4 Y4 B4 Te2 O20]'
_cell_volume [425.1437]
_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 0.4157 0.6108 0.8339 1
Y Y1 4 0.1269 0.1661 0.0238 1
B B2 4 0.3364 0.6003 0.3719 1
Te Te3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0050 0.6501 0.8230 1
O O5 4 0.1625 0.1151 0.3655 1
O O6 4 0.2003 0.5624 0.4911 1
O O7 4 0.2901 0.5617 0.1643 1
O O8 4 0.4817 0.1729 0.0568 1
] | 2.9 | 0.5402 |
MP | Y2Ge2O7 | data_[Y8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.8876]
_cell_length_b [6.8876]
_cell_length_c [12.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Y2Ge2O7]
_chemical_formula_sum '[Y8 Ge8 O28]'
_cell_volume [595.0701]
_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
[
Y Y0 8 0.1241 0.6477 0.8654 1
Ge Ge1 8 0.0987 0.8475 0.3804 1
O O2 8 0.0307 0.9215 0.6238 1
O O3 8 0.0640 0.3382 0.9288 1
O O4 8 0.1427 0.6849 0.0453 1
O O5 4 0.1964 0.8036 0.2500 1
] | 3.78 | 0.6039 |
MP | BaLi2Mg(PO4)2 | data_[Ba1Li2Mg1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.1008]
_cell_length_b [5.1008]
_cell_length_c [7.1963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaLi2Mg(PO4)2]
_chemical_formula_sum '[Ba1 Li2 Mg1 P2 O8]'
_cell_volume [162.1493]
_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
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Li Li1 2 0.3333 0.6667 0.7690 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3333 0.6667 0.2488 1
O O4 6 0.0642 0.3598 0.1787 1
O O5 2 0.3333 0.6667 0.4641 1
] | 5.638 | 0.7033 |
MP | BaLu2F8 | data_[Ba8Lu16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9307]
_cell_length_b [8.1092]
_cell_length_c [22.1276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLu2F8]
_chemical_formula_sum '[Ba8 Lu16 F64]'
_cell_volume [1243.6273]
_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
[
Ba Ba0 4 0.1066 0.2500 0.6355 1
Ba Ba1 4 0.2132 0.7500 0.6205 1
Lu Lu2 8 0.1572 0.5189 0.7866 1
Lu Lu3 8 0.2432 0.5212 0.9722 1
F F4 8 0.0209 0.0175 0.2974 1
F F5 8 0.0584 0.0636 0.0490 1
F F6 8 0.0602 0.0049 0.5546 1
F F7 8 0.1431 0.5334 0.1880 1
F F8 8 0.2247 0.0599 0.8778 1
F F9 4 0.0686 0.7500 0.8346 1
F F10 4 0.1672 0.2500 0.4246 1
F F11 4 0.1684 0.2500 0.7682 1
F F12 4 0.1981 0.7500 0.0284 1
F F13 4 0.2016 0.7500 0.4791 1
F F14 4 0.2438 0.7500 0.7408 1
] | 7.313 | 0.7695 |
MP | K2CuH12(SO7)2 | data_[K4Cu2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [6.1843]
_cell_length_b [12.3245]
_cell_length_c [9.1374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CuH12(SO7)2]
_chemical_formula_sum '[K4 Cu2 H24 S4 O28]'
_cell_volume [675.1753]
_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 0.3458 0.6503 0.1244 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0045 0.6954 0.3364 1
H H3 4 0.0745 0.1067 0.2896 1
H H4 4 0.0846 0.6239 0.7389 1
H H5 4 0.3152 0.1418 0.0342 1
H H6 4 0.3183 0.5893 0.7034 1
H H7 4 0.3264 0.0608 0.8986 1
S S8 4 0.2766 0.1382 0.6028 1
O O9 4 0.0413 0.6224 0.3045 1
O O10 4 0.0491 0.1671 0.6210 1
O O11 4 0.1616 0.6124 0.6564 1
O O12 4 0.2594 0.0774 0.4602 1
O O13 4 0.2895 0.0646 0.9993 1
O O14 4 0.3945 0.0678 0.7324 1
O O15 4 0.4119 0.2390 0.6037 1
] | 0.609 | 0.233 |
MP | Na5AlO4 | data_[Na40Al8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9643]
_cell_length_b [18.0466]
_cell_length_c [10.2815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na5AlO4]
_chemical_formula_sum '[Na40 Al8 O32]'
_cell_volume [1106.6523]
_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
[
Na Na0 8 0.0834 0.1393 0.1978 1
Na Na1 8 0.0865 0.5023 0.1624 1
Na Na2 8 0.0889 0.0643 0.9406 1
Na Na3 8 0.1003 0.7491 0.5798 1
Na Na4 8 0.1058 0.6729 0.8262 1
Al Al5 8 0.1774 0.1240 0.4606 1
O O6 8 0.1221 0.6199 0.0459 1
O O7 8 0.1981 0.5486 0.3734 1
O O8 8 0.2352 0.7083 0.3783 1
O O9 8 0.2356 0.6262 0.6291 1
] | 2.624 | 0.5168 |
MP | Hf3GeO8 | data_[Hf6Ge2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.0039]
_cell_length_b [5.0039]
_cell_length_c [10.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Hf3GeO8]
_chemical_formula_sum '[Hf6 Ge2 O16]'
_cell_volume [262.2897]
_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
[
Hf Hf0 4 0.0000 0.5000 0.2500 1
Hf Hf1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1988 0.1988 0.6590 1
O O4 8 0.2155 0.2155 0.9105 1
] | 4.55 | 0.6496 |
MP | Li5Cr3(PO4)4 | data_[Li5Cr3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [5.0117]
_cell_length_b [8.0177]
_cell_length_c [8.5882]
_cell_angle_alpha [110.0066]
_cell_angle_beta [90.5551]
_cell_angle_gamma [104.9322]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Cr3(PO4)4]
_chemical_formula_sum '[Li5 Cr3 P4 O16]'
_cell_volume [311.4929]
_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 1 0.1672 0.8978 0.8953 1
Li Li1 1 0.2316 0.0197 0.2910 1
Li Li2 1 0.6000 0.7584 0.2874 1
Li Li3 1 0.7645 0.9695 0.7032 1
Li Li4 1 0.8308 0.0980 0.1056 1
Cr Cr5 1 0.0027 0.5064 0.0092 1
Cr Cr6 1 0.4095 0.2480 0.7199 1
Cr Cr7 1 0.5009 0.5038 0.4972 1
P P8 1 0.1286 0.7931 0.5279 1
P P9 1 0.4120 0.3037 0.0971 1
P P10 1 0.5881 0.6966 0.9089 1
P P11 1 0.8715 0.2051 0.4634 1
O O12 1 0.2009 0.2674 0.4889 1
O O13 1 0.2103 0.9773 0.6878 1
O O14 1 0.2396 0.8234 0.3720 1
O O15 1 0.2421 0.6552 0.5768 1
O O16 1 0.2527 0.3314 0.9522 1
O O17 1 0.2558 0.1163 0.1084 1
O O18 1 0.2895 0.7036 0.9501 1
O O19 1 0.4096 0.4692 0.2567 1
O O20 1 0.5842 0.5274 0.7437 1
O O21 1 0.7075 0.2961 0.0486 1
O O22 1 0.7397 0.6688 0.0519 1
O O23 1 0.7436 0.8790 0.8887 1
O O24 1 0.7556 0.3477 0.4246 1
O O25 1 0.7682 0.1759 0.6248 1
O O26 1 0.7923 0.0243 0.3095 1
O O27 1 0.8010 0.7369 0.5091 1
] | 2.168 | 0.4731 |
MP | RbSbSe2 | data_[Rb4Sb4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9165]
_cell_length_b [6.9180]
_cell_length_c [12.8821]
_cell_angle_alpha [99.3474]
_cell_angle_beta [101.1855]
_cell_angle_gamma [104.6146]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbSbSe2]
_chemical_formula_sum '[Rb4 Sb4 Se8]'
_cell_volume [570.4253]
_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 0.1122 0.2818 0.4215 1
Rb Rb1 2 0.4362 0.6757 0.8463 1
Sb Sb2 2 0.0103 0.2129 0.9132 1
Sb Sb3 2 0.4094 0.8109 0.3462 1
Se Se4 2 0.0174 0.7592 0.3173 1
Se Se5 2 0.0225 0.1762 0.1330 1
Se Se6 2 0.3759 0.7948 0.1224 1
Se Se7 2 0.4241 0.7991 0.5890 1
] | 1.538 | 0.3988 |
MP | Pt3S3NO14 | data_[Pt36S36N12O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1182]
_cell_length_b [12.1182]
_cell_length_c [28.5360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pt3S3NO14]
_chemical_formula_sum '[Pt36 S36 N12 O168]'
_cell_volume [3629.1002]
_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
[
Pt Pt0 18 0.0482 0.5009 0.6986 1
Pt Pt1 18 0.0663 0.8766 0.9164 1
S S2 18 0.0111 0.7767 0.2879 1
S S3 18 0.0330 0.5485 0.8043 1
N N4 6 0.0000 0.0000 0.2049 1
N N5 6 0.0000 0.0000 0.3974 1
O O6 18 0.0231 0.2362 0.8639 1
O O7 18 0.0245 0.2881 0.3706 1
O O8 18 0.0267 0.2068 0.9713 1
O O9 18 0.0356 0.2187 0.1408 1
O O10 18 0.0420 0.4946 0.2419 1
O O11 18 0.0468 0.4701 0.4176 1
O O12 18 0.0514 0.4886 0.1566 1
O O13 18 0.0529 0.2183 0.6680 1
O O14 18 0.0996 0.2066 0.2729 1
O O15 6 0.0000 0.0000 0.0886 1
] | 0.002 | 0.0029 |
MP | K2Nb2As2O11 | data_[K8Nb8As8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
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 [10.1686]
_cell_length_b [10.6823]
_cell_length_c [10.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2Nb2As2O11]
_chemical_formula_sum '[K8 Nb8 As8 O44]'
_cell_volume [1139.5768]
_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 2 0.0053 0.5575 0.7578 1
K K1 2 0.2612 0.7951 0.0483 1
K K2 2 0.2625 0.7073 0.5427 1
K K3 2 0.4999 0.0001 0.7499 1
Nb Nb4 2 0.1452 0.0931 0.6163 1
Nb Nb5 2 0.1456 0.4077 0.1159 1
Nb Nb6 2 0.4329 0.3178 0.6035 1
Nb Nb7 2 0.4334 0.1822 0.1035 1
As As8 2 0.1111 0.3857 0.4393 1
As As9 2 0.1115 0.1142 0.9383 1
As As10 2 0.3689 0.4215 0.8952 1
As As11 2 0.3693 0.0785 0.3954 1
O O12 2 0.0355 0.9720 0.9705 1
O O13 2 0.0362 0.5285 0.4708 1
O O14 2 0.0453 0.2705 0.5233 1
O O15 2 0.0454 0.2250 0.0285 1
O O16 2 0.0755 0.3467 0.2771 1
O O17 2 0.0756 0.1521 0.7772 1
O O18 2 0.2067 0.4278 0.9258 1
O O19 2 0.2073 0.0740 0.4257 1
O O20 2 0.2105 0.9447 0.6659 1
O O21 2 0.2110 0.5556 0.1667 1
O O22 2 0.2747 0.4176 0.4735 1
O O23 2 0.2750 0.0827 0.9736 1
O O24 2 0.3099 0.3093 0.1466 1
O O25 2 0.3101 0.1907 0.6469 1
O O26 2 0.3642 0.0604 0.2331 1
O O27 2 0.3645 0.4403 0.7332 1
O O28 2 0.4175 0.7392 0.8090 1
O O29 2 0.4183 0.7604 0.3089 1
O O30 2 0.4509 0.2839 0.9383 1
O O31 2 0.4512 0.2161 0.4383 1
O O32 2 0.4615 0.9635 0.4777 1
O O33 2 0.4616 0.5363 0.9776 1
] | 2.993 | 0.5477 |
MP | Hg | data_[Hg68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.5185]
_cell_length_b [22.9730]
_cell_length_c [13.2773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg68]'
_cell_volume [3208.3535]
_cell_formula_units_Z [68]
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 8 0.0001 0.3748 0.3753 1
Hg Hg1 8 0.0002 0.1251 0.1251 1
Hg Hg2 8 0.0021 0.2492 0.5002 1
Hg Hg3 8 0.0021 0.1253 0.3763 1
Hg Hg4 8 0.0026 0.1255 0.6236 1
Hg Hg5 4 0.0000 0.0000 0.2500 1
Hg Hg6 4 0.0000 0.0000 0.7501 1
Hg Hg7 4 0.2500 0.0005 0.5000 1
Hg Hg8 4 0.2500 0.1665 0.9998 1
Hg Hg9 4 0.2500 0.2498 0.7492 1
Hg Hg10 4 0.2500 0.4167 0.7500 1
Hg Hg11 4 0.2500 0.4168 0.2499 1
] | 0.799 | 0.2758 |
MP | Li2UBr6 | data_[Li4U2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.9671]
_cell_length_b [6.9671]
_cell_length_c [13.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li2UBr6]
_chemical_formula_sum '[Li4 U2 Br12]'
_cell_volume [570.9045]
_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 2 0.0000 0.0000 0.2500 1
Li Li1 2 0.3333 0.6667 0.2500 1
U U2 2 0.3333 0.6667 0.7500 1
Br Br3 12 0.0023 0.3328 0.1340 1
] | 0.331 | 0.1551 |
MP | BaCl2O11 | data_[Ba2Cl4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5766]
_cell_length_b [14.9253]
_cell_length_c [6.6743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BaCl2O11]
_chemical_formula_sum '[Ba2 Cl4 O22]'
_cell_volume [572.3992]
_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 0.0080 0.9834 0.0033 1
Cl Cl1 2 0.3279 0.4267 0.6694 1
Cl Cl2 2 0.3397 0.0250 0.6777 1
O O3 2 0.0218 0.7369 0.0517 1
O O4 2 0.1057 0.1886 0.1278 1
O O5 2 0.1457 0.6963 0.2412 1
O O6 2 0.2047 0.3881 0.7827 1
O O7 2 0.2093 0.3987 0.4286 1
O O8 2 0.2195 0.0665 0.7901 1
O O9 2 0.2210 0.0515 0.4366 1
O O10 2 0.3319 0.5236 0.6878 1
O O11 2 0.3414 0.9287 0.7003 1
O O12 2 0.4217 0.5597 0.2145 1
O O13 2 0.4338 0.8913 0.2199 1
] | 0.843 | 0.2848 |
MP | Rb4Cu5Cl9 | data_[Rb16Cu20Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [14.7958]
_cell_length_b [8.6557]
_cell_length_c [15.8310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Rb4Cu5Cl9]
_chemical_formula_sum '[Rb16 Cu20 Cl36]'
_cell_volume [1946.8452]
_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 0.2555 0.4787 0.2351 1
Rb Rb1 2 0.2628 0.0163 0.6007 1
Rb Rb2 2 0.4723 0.4842 0.5219 1
Rb Rb3 2 0.4797 0.0210 0.8884 1
Rb Rb4 2 0.7316 0.1661 0.1188 1
Rb Rb5 2 0.7437 0.3434 0.4179 1
Rb Rb6 2 0.9843 0.1594 0.7048 1
Rb Rb7 2 0.9970 0.3327 0.9987 1
Cu Cu8 2 0.1662 0.3751 0.4515 1
Cu Cu9 2 0.1709 0.1043 0.3350 1
Cu Cu10 2 0.2189 0.2557 0.9113 1
Cu Cu11 2 0.5173 0.2461 0.2129 1
Cu Cu12 2 0.5592 0.3925 0.7861 1
Cu Cu13 2 0.5597 0.1143 0.6688 1
Cu Cu14 2 0.7480 0.3712 0.6706 1
Cu Cu15 2 0.7751 0.0985 0.8773 1
Cu Cu16 2 0.9725 0.3721 0.2422 1
Cu Cu17 2 0.9916 0.1500 0.4417 1
Cl Cl18 2 0.0843 0.3006 0.5496 1
Cl Cl19 2 0.0851 0.4716 0.8323 1
Cl Cl20 2 0.0924 0.0521 0.9144 1
Cl Cl21 2 0.0980 0.1801 0.1964 1
Cl Cl22 2 0.2554 0.3768 0.0380 1
Cl Cl23 2 0.2607 0.1552 0.8002 1
Cl Cl24 2 0.2912 0.2360 0.4319 1
Cl Cl25 2 0.4394 0.2631 0.6894 1
Cl Cl26 2 0.4692 0.3417 0.3216 1
Cl Cl27 2 0.4786 0.1256 0.0845 1
Cl Cl28 2 0.6254 0.3248 0.9281 1
Cl Cl29 2 0.6392 0.4505 0.2087 1
Cl Cl30 2 0.6473 0.2046 0.5769 1
Cl Cl31 2 0.6481 0.0286 0.2905 1
Cl Cl32 2 0.8339 0.2902 0.8117 1
Cl Cl33 2 0.8666 0.4945 0.1232 1
Cl Cl34 2 0.8676 0.0040 0.5040 1
Cl Cl35 2 0.8922 0.2050 0.3073 1
] | 1.61 | 0.4084 |
MP | Cs2KMoF6 | data_[Cs8K4Mo4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.4147]
_cell_length_b [9.4147]
_cell_length_c [9.4147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KMoF6]
_chemical_formula_sum '[Cs8 K4 Mo4 F24]'
_cell_volume [834.4942]
_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 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2239 1
] | 4.112 | 0.6245 |
MP | Sr3P6(N4O3)2 | data_[Sr3P6N8O6]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.3639]
_cell_length_b [7.3639]
_cell_length_c [6.1157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Sr3P6(N4O3)2]
_chemical_formula_sum '[Sr3 P6 N8 O6]'
_cell_volume [287.2069]
_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
[
Sr Sr0 2 0.3333 0.6667 0.6169 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
P P2 6 0.1761 0.3982 0.1098 1
N N3 6 0.0273 0.3308 0.8957 1
N N4 2 0.3333 0.6667 0.0799 1
O O5 6 0.0748 0.3631 0.3378 1
] | 4.499 | 0.6468 |
MP | Li5Mn2V3O10 | data_[Li5Mn2V3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1718]
_cell_length_b [5.2739]
_cell_length_c [7.8827]
_cell_angle_alpha [106.1576]
_cell_angle_beta [103.4654]
_cell_angle_gamma [101.2406]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Mn2V3O10]
_chemical_formula_sum '[Li5 Mn2 V3 O10]'
_cell_volume [192.9139]
_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 0.2089 0.9291 0.4205 1
Li Li1 2 0.3776 0.2800 0.7644 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 2 0.0950 0.6969 0.6885 1
V V4 2 0.3098 0.1014 0.1069 1
V V5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0507 0.1280 0.8688 1
O O7 2 0.1349 0.3010 0.5365 1
O O8 2 0.2341 0.4585 0.2333 1
O O9 2 0.3257 0.7229 0.9400 1
O O10 2 0.4423 0.9050 0.6651 1
] | 0.844 | 0.285 |
MP | RbBiF3 | data_[Rb2Bi2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0269]
_cell_length_b [5.1617]
_cell_length_c [8.6725]
_cell_angle_alpha [96.2713]
_cell_angle_beta [92.6078]
_cell_angle_gamma [96.6210]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbBiF3]
_chemical_formula_sum '[Rb2 Bi2 F6]'
_cell_volume [221.8038]
_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 1 0.0128 0.0145 0.4989 1
Rb Rb1 1 0.4953 0.4928 0.2518 1
Bi Bi2 1 0.6010 0.5106 0.7496 1
Bi Bi3 1 0.8973 0.9913 0.9991 1
F F4 1 0.0378 0.6569 0.1211 1
F F5 1 0.4607 0.8347 0.6209 1
F F6 1 0.5205 0.1940 0.9587 1
F F7 1 0.6823 0.9995 0.2189 1
F F8 1 0.8312 0.5086 0.5372 1
F F9 1 0.9681 0.2924 0.7923 1
] | 1.358 | 0.3734 |
MP | Ca(MgAs)2 | data_[Ca1Mg2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3813]
_cell_length_b [4.3813]
_cell_length_c [7.1506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(MgAs)2]
_chemical_formula_sum '[Ca1 Mg2 As2]'
_cell_volume [118.8739]
_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
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6338 1
As As2 2 0.3333 0.6667 0.2490 1
] | 1.26 | 0.3586 |
MP | Li4Fe(SiO3)3 | data_[Li16Fe4Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.4866]
_cell_length_b [10.1495]
_cell_length_c [10.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4Fe(SiO3)3]
_chemical_formula_sum '[Li16 Fe4 Si12 O36]'
_cell_volume [766.7041]
_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 0.1355 0.3249 0.2117 1
Li Li1 4 0.2226 0.5924 0.7910 1
Li Li2 2 0.0000 0.0005 0.0000 1
Li Li3 2 0.0000 0.5547 0.5000 1
Li Li4 2 0.0000 0.6253 0.0000 1
Li Li5 2 0.0000 0.9916 0.5000 1
Fe Fe6 4 0.0077 0.8239 0.7492 1
Si Si7 4 0.1900 0.3200 0.9483 1
Si Si8 4 0.2025 0.2770 0.5044 1
Si Si9 4 0.2274 0.1110 0.7474 1
O O10 4 0.0590 0.6309 0.2280 1
O O11 4 0.1064 0.2254 0.8238 1
O O12 4 0.1619 0.8710 0.4133 1
O O13 4 0.1734 0.9672 0.7966 1
O O14 4 0.1746 0.1321 0.5861 1
O O15 4 0.1836 0.9307 0.1160 1
O O16 4 0.2237 0.7265 0.9376 1
O O17 4 0.2441 0.7329 0.6433 1
O O18 2 0.0000 0.3542 0.5000 1
O O19 2 0.0000 0.3935 0.0000 1
] | 3.189 | 0.5628 |
MP | CsSe4 | data_[Cs16Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [10.4348]
_cell_length_b [14.1065]
_cell_length_c [19.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CsSe4]
_chemical_formula_sum '[Cs16 Se64]'
_cell_volume [2903.8465]
_cell_formula_units_Z [16]
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 0.0324 0.6122 0.7500 1
Cs Cs1 4 0.1177 0.7500 0.0000 1
Cs Cs2 4 0.3504 0.1160 0.2500 1
Cs Cs3 4 0.4014 0.2500 0.0000 1
Se Se4 8 0.0768 0.0848 0.1129 1
Se Se5 8 0.1450 0.2458 0.1259 1
Se Se6 8 0.1937 0.0105 0.0240 1
Se Se7 8 0.3006 0.0740 0.6561 1
Se Se8 8 0.3130 0.5976 0.1546 1
Se Se9 8 0.3516 0.6645 0.6489 1
Se Se10 8 0.3957 0.5423 0.5697 1
Se Se11 4 0.1839 0.6400 0.2500 1
Se Se12 4 0.4558 0.1126 0.7500 1
] | 0.974 | 0.3101 |
MP | Na4SnH32(SeO4)4 | data_[Na8Sn2H64Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4965]
_cell_length_b [16.6137]
_cell_length_c [8.8226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na4SnH32(SeO4)4]
_chemical_formula_sum '[Na8 Sn2 H64 Se8 O32]'
_cell_volume [1244.5772]
_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 0.4699 0.6357 0.6823 1
Na Na1 2 0.0000 0.0000 0.0000 1
Na Na2 2 0.5000 0.0000 0.0000 1
Sn Sn3 2 0.0625 0.2500 0.6454 1
H H4 4 0.0067 0.1416 0.2039 1
H H5 4 0.0193 0.1706 0.0349 1
H H6 4 0.0365 0.5615 0.3094 1
H H7 4 0.1592 0.6083 0.2188 1
H H8 4 0.1610 0.5895 0.5985 1
H H9 4 0.2064 0.5013 0.5681 1
H H10 4 0.2490 0.0140 0.8059 1
H H11 4 0.2492 0.1013 0.8804 1
H H12 4 0.2698 0.6395 0.9440 1
H H13 4 0.2929 0.0050 0.2519 1
H H14 4 0.3853 0.1392 0.5974 1
H H15 4 0.4245 0.6714 0.0233 1
H H16 4 0.4415 0.6688 0.3517 1
H H17 4 0.4480 0.5298 0.3231 1
H H18 2 0.1841 0.7500 0.6707 1
H H19 2 0.2685 0.7500 0.5169 1
H H20 2 0.2719 0.2500 0.2976 1
H H21 2 0.3376 0.2500 0.1345 1
Se Se22 4 0.1098 0.1284 0.4776 1
Se Se23 2 0.2205 0.7500 0.2543 1
Se Se24 2 0.2528 0.2500 0.8763 1
O O25 4 0.0395 0.6343 0.8996 1
O O26 4 0.1079 0.5550 0.2236 1
O O27 4 0.2415 0.5489 0.6277 1
O O28 4 0.2550 0.0433 0.9038 1
O O29 4 0.3855 0.6338 0.9456 1
O O30 4 0.4075 0.0151 0.2590 1
O O31 4 0.4988 0.1267 0.5925 1
O O32 2 0.2888 0.7500 0.6292 1
O O33 2 0.3703 0.2500 0.2430 1
] | 2.298 | 0.4863 |
MP | KTa3(TeO6)2 | data_[K4Ta12Te8O48]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [3.9856]
_cell_length_b [15.1789]
_cell_length_c [17.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KTa3(TeO6)2]
_chemical_formula_sum '[K4 Ta12 Te8 O48]'
_cell_volume [1068.0854]
_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 0.2215 0.0710 0.7500 1
Ta Ta1 8 0.2490 0.6499 0.5695 1
Ta Ta2 4 0.2524 0.7063 0.2500 1
Te Te3 8 0.3799 0.0858 0.0976 1
O O4 8 0.2185 0.1447 0.5674 1
O O5 8 0.2800 0.5668 0.0233 1
O O6 8 0.2860 0.6036 0.1737 1
O O7 8 0.2873 0.7075 0.6682 1
O O8 8 0.2970 0.5315 0.6297 1
O O9 4 0.2172 0.1976 0.2500 1
O O10 4 0.2910 0.7500 0.0000 1
] | 2.943 | 0.5437 |
MP | Sc4FeCl5 | data_[Sc32Fe8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/nnm]
_cell_length_a [10.7312]
_cell_length_b [10.7312]
_cell_length_c [15.5149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [134]
_chemical_formula_structural [Sc4FeCl5]
_chemical_formula_sum '[Sc32 Fe8 Cl40]'
_cell_volume [1786.6563]
_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
[
Sc Sc0 16 0.1163 0.3265 0.4231 1
Sc Sc1 8 0.1131 0.1131 0.2727 1
Sc Sc2 8 0.1336 0.1336 0.5951 1
Fe Fe3 8 0.1003 0.1003 0.4313 1
Cl Cl4 16 0.1048 0.3803 0.9144 1
Cl Cl5 8 0.1221 0.1221 0.7683 1
Cl Cl6 8 0.1348 0.3652 0.2500 1
Cl Cl7 8 0.1451 0.1451 0.0889 1
] | 0.508 | 0.2072 |
MP | Ba2TaBiO6 | data_[Ba8Ta4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6870]
_cell_length_b [8.6870]
_cell_length_c [8.6870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TaBiO6]
_chemical_formula_sum '[Ba8 Ta4 Bi4 O24]'
_cell_volume [655.5455]
_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 8 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2692 1
] | 2.676 | 0.5213 |
MP | Li4FeP2O9 | data_[Li32Fe8P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7206]
_cell_length_b [14.7601]
_cell_length_c [14.5576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li4FeP2O9]
_chemical_formula_sum '[Li32 Fe8 P16 O72]'
_cell_volume [1444.0727]
_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
[
Li Li0 8 0.0015 0.1247 0.6273 1
Li Li1 8 0.1991 0.2284 0.0217 1
Li Li2 8 0.2240 0.5049 0.4988 1
Li Li3 8 0.2469 0.0276 0.2475 1
Fe Fe4 8 0.2493 0.2349 0.2514 1
P P5 8 0.0011 0.1155 0.8609 1
P P6 8 0.0026 0.6128 0.1043 1
O O7 8 0.0002 0.2443 0.2025 1
O O8 8 0.0027 0.0415 0.7863 1
O O9 8 0.0035 0.6702 0.0148 1
O O10 8 0.0108 0.0811 0.9608 1
O O11 8 0.0122 0.5097 0.0870 1
O O12 8 0.1871 0.1299 0.3371 1
O O13 8 0.1927 0.1764 0.8514 1
O O14 8 0.1944 0.6734 0.6471 1
O O15 8 0.1965 0.6359 0.1598 1
] | 1.123 | 0.3364 |
MP | Zn(BH4)2 | data_[Zn2B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.2330]
_cell_length_b [4.9844]
_cell_length_c [8.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Zn(BH4)2]
_chemical_formula_sum '[Zn2 B4 H16]'
_cell_volume [172.1839]
_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 0.2833 0.0100 1
B B1 2 0.0000 0.4620 0.7485 1
B B2 2 0.5000 0.0621 0.9699 1
H H3 4 0.2500 0.4848 0.1801 1
H H4 4 0.2804 0.0059 0.0673 1
H H5 2 0.0000 0.2176 0.7600 1
H H6 2 0.0000 0.4016 0.3756 1
H H7 2 0.5000 0.0807 0.3527 1
H H8 2 0.5000 0.2989 0.9297 1
] | 4.296 | 0.6354 |
MP | MgSiO3 | data_[Mg4Si4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [4.9810]
_cell_length_b [6.9789]
_cell_length_c [4.8309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgSiO3]
_chemical_formula_sum '[Mg4 Si4 O12]'
_cell_volume [167.9316]
_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
[
Mg Mg0 4 0.0561 0.2500 0.9854 1
Si Si1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2018 0.5534 0.1966 1
O O3 4 0.0346 0.7500 0.6032 1
] | 5.415 | 0.6932 |
MP | ZnCu(CO3)4 | data_[Zn2Cu2C8O24]
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
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 [9.2413]
_cell_length_b [8.1435]
_cell_length_c [9.2282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCu(CO3)4]
_chemical_formula_sum '[Zn2 Cu2 C8 O24]'
_cell_volume [694.2901]
_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 0.5000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1065 0.6865 0.8082 1
C C3 4 0.3247 0.1595 0.9538 1
O O4 4 0.0842 0.5915 0.7137 1
O O5 4 0.1037 0.7105 0.3985 1
O O6 4 0.2069 0.1387 0.9968 1
O O7 4 0.2959 0.0054 0.5046 1
O O8 4 0.3430 0.5751 0.8686 1
O O9 4 0.4424 0.1711 0.9096 1
] | 0.205 | 0.1101 |
MP | LaVO4 | data_[La4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.5360]
_cell_length_b [7.5360]
_cell_length_c [6.5995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LaVO4]
_chemical_formula_sum '[La4 V4 O16]'
_cell_volume [374.7960]
_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
[
La La0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1780 0.3310 1
] | 2.856 | 0.5366 |
MP | LaPb6BrO7 | data_[La4Pb24Br4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.8769]
_cell_length_b [16.7062]
_cell_length_c [8.2711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaPb6BrO7]
_chemical_formula_sum '[La4 Pb24 Br4 O28]'
_cell_volume [1364.7769]
_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
[
La La0 4 0.0000 0.0000 0.0000 1
Pb Pb1 8 0.0000 0.2277 0.5143 1
Pb Pb2 8 0.2135 0.4008 0.2500 1
Pb Pb3 8 0.2355 0.1308 0.2500 1
Br Br4 4 0.0000 0.5000 0.0000 1
O O5 16 0.1499 0.1292 0.5288 1
O O6 8 0.1488 0.0092 0.2500 1
O O7 4 0.0000 0.1929 0.2500 1
] | 1.93 | 0.4473 |
MP | Cs3AlP2 | data_[Cs24Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4227]
_cell_length_b [8.7676]
_cell_length_c [19.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3AlP2]
_chemical_formula_sum '[Cs24 Al8 P16]'
_cell_volume [1894.7421]
_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 0.0822 0.5580 0.7440 1
Cs Cs1 4 0.1501 0.0246 0.4674 1
Cs Cs2 4 0.2642 0.5867 0.4212 1
Cs Cs3 4 0.2898 0.6187 0.1611 1
Cs Cs4 4 0.3607 0.2427 0.7889 1
Cs Cs5 4 0.3762 0.0687 0.1115 1
Al Al6 4 0.0433 0.1127 0.0545 1
Al Al7 4 0.4639 0.5534 0.9274 1
P P8 4 0.0538 0.6563 0.5627 1
P P9 4 0.1036 0.2130 0.6399 1
P P10 4 0.4045 0.6387 0.8146 1
P P11 4 0.4937 0.2020 0.4683 1
] | 1.182 | 0.3461 |
MP | Li3FeO3 | data_[Li24Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [12.6735]
_cell_length_b [12.7488]
_cell_length_c [3.5934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Li3FeO3]
_chemical_formula_sum '[Li24 Fe8 O24]'
_cell_volume [580.5915]
_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
[
Li Li0 16 0.1323 0.2261 0.0000 1
Li Li1 8 0.0000 0.1681 0.5000 1
Fe Fe2 8 0.0000 0.3835 0.5000 1
O O3 16 0.1084 0.2821 0.5000 1
O O4 8 0.0000 0.1007 0.0000 1
] | 1.515 | 0.3957 |
MP | V2Bi4O11 | data_[V4Bi8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.9452]
_cell_length_b [5.6483]
_cell_length_c [15.5315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V2Bi4O11]
_chemical_formula_sum '[V4 Bi8 O22]'
_cell_volume [521.0603]
_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 0.5674 0.2370 0.5085 1
V V1 2 0.9805 0.2007 0.9971 1
Bi Bi2 2 0.0384 0.2876 0.3332 1
Bi Bi3 2 0.0886 0.1539 0.6714 1
Bi Bi4 2 0.4833 0.2688 0.8579 1
Bi Bi5 2 0.5343 0.3014 0.1854 1
O O6 2 0.1025 0.2404 0.8981 1
O O7 2 0.1348 0.2028 0.0957 1
O O8 2 0.2625 0.4733 0.7563 1
O O9 2 0.3184 0.0371 0.2601 1
O O10 2 0.4073 0.4028 0.4313 1
O O11 2 0.4372 0.0230 0.9925 1
O O12 2 0.5114 0.3009 0.6149 1
O O13 2 0.7324 0.4899 0.2850 1
O O14 2 0.7827 0.4198 0.0028 1
O O15 2 0.8471 0.0508 0.2403 1
O O16 2 0.8575 0.0949 0.4919 1
] | 2.377 | 0.494 |
MP | LaAsO3 | data_[La2As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [4.4547]
_cell_length_b [5.3780]
_cell_length_c [6.2840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaAsO3]
_chemical_formula_sum '[La2 As2 O6]'
_cell_volume [144.9420]
_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
[
La La0 2 0.3370 0.7500 0.7005 1
As As1 2 0.0778 0.7500 0.1447 1
O O2 4 0.1937 0.5013 0.3433 1
O O3 2 0.3332 0.2500 0.8815 1
] | 2.693 | 0.5228 |
MP | H7ClO3 | data_[H14Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [6.1366]
_cell_length_b [6.6430]
_cell_length_c [6.7219]
_cell_angle_alpha [105.1322]
_cell_angle_beta [110.8779]
_cell_angle_gamma [109.8971]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H7ClO3]
_chemical_formula_sum '[H14 Cl2 O6]'
_cell_volume [216.7550]
_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
[
H H0 1 0.0008 0.0212 0.5768 1
H H1 1 0.0632 0.4585 0.3139 1
H H2 1 0.1773 0.4527 0.0885 1
H H3 1 0.2272 0.7817 0.6562 1
H H4 1 0.2313 0.5625 0.8699 1
H H5 1 0.3956 0.0342 0.2302 1
H H6 1 0.4056 0.4477 0.9797 1
H H7 1 0.4513 0.5346 0.5673 1
H H8 1 0.5750 0.2722 0.4653 1
H H9 1 0.7086 0.0593 0.4617 1
H H10 1 0.7370 0.8384 0.5730 1
H H11 1 0.7466 0.6696 0.7883 1
H H12 1 0.9149 0.2047 0.0822 1
H H13 1 0.9395 0.5668 0.5448 1
Cl Cl14 1 0.4246 0.1353 0.7947 1
Cl Cl15 1 0.9787 0.8320 0.1169 1
O O16 1 0.0782 0.3581 0.1845 1
O O17 1 0.1231 0.6019 0.5907 1
O O18 1 0.3222 0.5478 0.0164 1
O O19 1 0.5856 0.1525 0.3507 1
O O20 1 0.6379 0.5977 0.6064 1
O O21 1 0.8330 0.0004 0.5790 1
] | 4.37 | 0.6396 |
MP | Y2ZnGa | data_[Y4Zn2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.7563]
_cell_length_b [12.0040]
_cell_length_c [16.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2ZnGa]
_chemical_formula_sum '[Y4 Zn2 Ga2]'
_cell_volume [2369.0751]
_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
[
Y Y0 4 0.2413 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.5000 1
] | 0.127 | 0.0772 |
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