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 | Li3MnB6O13 | data_[Li12Mn4B24O52]
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 [P2_12_12_1]
_cell_length_a [7.5178]
_cell_length_b [10.2939]
_cell_length_c [11.8184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li3MnB6O13]
_chemical_formula_sum '[Li12 Mn4 B24 O52]'
_cell_volume [914.6007]
_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 0.2022 0.4953 0.5131 1
Li Li1 4 0.2146 0.7594 0.7604 1
Li Li2 4 0.2324 0.2303 0.7590 1
Mn Mn3 4 0.0473 0.5161 0.2493 1
B B4 4 0.0331 0.8717 0.5848 1
B B5 4 0.0387 0.1280 0.5852 1
B B6 4 0.1025 0.5016 0.7593 1
B B7 4 0.1864 0.2195 0.0128 1
B B8 4 0.1962 0.7765 0.0035 1
B B9 4 0.2291 0.9966 0.4372 1
O O10 4 0.0321 0.6723 0.2820 1
O O11 4 0.0357 0.6166 0.7997 1
O O12 4 0.0458 0.3845 0.8012 1
O O13 4 0.0835 0.4249 0.3638 1
O O14 4 0.1001 0.6642 0.9949 1
O O15 4 0.1098 0.9996 0.5439 1
O O16 4 0.1099 0.3379 0.9931 1
O O17 4 0.1332 0.9587 0.3330 1
O O18 4 0.1417 0.1088 0.9530 1
O O19 4 0.1774 0.7797 0.5917 1
O O20 4 0.1858 0.2184 0.5924 1
O O21 4 0.1896 0.8745 0.9232 1
O O22 4 0.2361 0.5044 0.6778 1
] | 1.461 | 0.3882 |
MP | ThNi(N3O13)2 | data_[Th2Ni2N12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ni 1.9100 1.3500 0.7400
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 [8.8510]
_cell_length_b [8.6817]
_cell_length_c [12.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThNi(N3O13)2]
_chemical_formula_sum '[Th2 Ni2 N12 O52]'
_cell_volume [965.1104]
_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
[
Th Th0 2 0.0000 0.0000 0.5000 1
Ni Ni1 2 0.5000 0.0000 0.0000 1
N N2 4 0.0384 0.6768 0.5887 1
N N3 4 0.2033 0.1249 0.6868 1
N N4 4 0.2863 0.5509 0.8887 1
O O5 4 0.0480 0.5446 0.6207 1
O O6 4 0.0691 0.2307 0.3900 1
O O7 4 0.1352 0.7376 0.5298 1
O O8 4 0.1414 0.2139 0.6147 1
O O9 4 0.1590 0.5925 0.8434 1
O O10 4 0.1670 0.5169 0.1818 1
O O11 4 0.2891 0.0140 0.4796 1
O O12 4 0.2954 0.1791 0.7582 1
O O13 4 0.3390 0.5149 0.3953 1
O O14 4 0.3956 0.7219 0.7012 1
O O15 4 0.4091 0.5709 0.8481 1
O O16 4 0.4294 0.0445 0.1288 1
O O17 4 0.4871 0.6940 0.5525 1
] | 0.016 | 0.0153 |
MP | NaCa2TiSi2O8F | data_[Na4Ca8Ti4Si8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
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 [P1]
_cell_length_a [5.8162]
_cell_length_b [7.5677]
_cell_length_c [19.2980]
_cell_angle_alpha [78.7250]
_cell_angle_beta [87.7627]
_cell_angle_gamma [89.9457]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCa2TiSi2O8F]
_chemical_formula_sum '[Na4 Ca8 Ti4 Si8 O32 F4]'
_cell_volume [832.3613]
_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 1 0.2838 0.2097 0.5004 1
Na Na1 1 0.2882 0.7000 0.5000 1
Na Na2 1 0.9607 0.9919 0.9982 1
Na Na3 1 0.9857 0.4897 0.9931 1
Ca Ca4 1 0.0152 0.8174 0.3227 1
Ca Ca5 1 0.0236 0.3293 0.3248 1
Ca Ca6 1 0.2055 0.3257 0.8221 1
Ca Ca7 1 0.2146 0.8235 0.8187 1
Ca Ca8 1 0.5428 0.1579 0.6736 1
Ca Ca9 1 0.5467 0.6394 0.6793 1
Ca Ca10 1 0.7248 0.1421 0.1815 1
Ca Ca11 1 0.7311 0.6485 0.1775 1
Ti Ti12 1 0.3967 0.7252 0.0253 1
Ti Ti13 1 0.5264 0.2517 0.9764 1
Ti Ti14 1 0.7886 0.4375 0.4996 1
Ti Ti15 1 0.7889 0.8613 0.5016 1
Si Si16 1 0.0301 0.9234 0.6432 1
Si Si17 1 0.0381 0.3938 0.6474 1
Si Si18 1 0.2436 0.9275 0.1526 1
Si Si19 1 0.2445 0.3915 0.1541 1
Si Si20 1 0.5151 0.5417 0.3542 1
Si Si21 1 0.5161 0.0667 0.3600 1
Si Si22 1 0.7058 0.5828 0.8537 1
Si Si23 1 0.7130 0.0509 0.8444 1
O O24 1 0.0005 0.8829 0.1952 1
O O25 1 0.0023 0.3930 0.1973 1
O O26 1 0.0429 0.9233 0.5585 1
O O27 1 0.0494 0.4742 0.5637 1
O O28 1 0.2316 0.2595 0.9528 1
O O29 1 0.2397 0.8917 0.0728 1
O O30 1 0.2445 0.5097 0.0747 1
O O31 1 0.2531 0.8561 0.6873 1
O O32 1 0.2629 0.0521 0.3324 1
O O33 1 0.2660 0.4053 0.6912 1
O O34 1 0.2679 0.5837 0.3227 1
O O35 1 0.2773 0.7698 0.9400 1
O O36 1 0.4816 0.8921 0.1899 1
O O37 1 0.4825 0.3863 0.1921 1
O O38 1 0.4880 0.0854 0.7983 1
O O39 1 0.4895 0.5838 0.8048 1
O O40 1 0.5361 0.5455 0.4368 1
O O41 1 0.5456 0.9841 0.4438 1
O O42 1 0.6207 0.2662 0.5559 1
O O43 1 0.6304 0.6915 0.5584 1
O O44 1 0.6493 0.1982 0.0607 1
O O45 1 0.6594 0.4787 0.9345 1
O O46 1 0.6810 0.1012 0.9217 1
O O47 1 0.6903 0.7217 0.0483 1
O O48 1 0.7449 0.0691 0.3101 1
O O49 1 0.7453 0.5844 0.3048 1
O O50 1 0.7784 0.8972 0.6797 1
O O51 1 0.7943 0.3880 0.6882 1
O O52 1 0.9403 0.7434 0.4449 1
O O53 1 0.9489 0.3199 0.4430 1
O O54 1 0.9652 0.5700 0.8257 1
O O55 1 0.9711 0.0797 0.8133 1
F F56 1 0.0885 0.1590 0.6365 1
F F57 1 0.2124 0.1710 0.1323 1
F F58 1 0.5029 0.2974 0.3672 1
F F59 1 0.7126 0.8088 0.8702 1
] | 3.676 | 0.5971 |
MP | CsErSiS4 | data_[Cs4Er4Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3874]
_cell_length_b [6.7216]
_cell_length_c [17.9641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsErSiS4]
_chemical_formula_sum '[Cs4 Er4 Si4 S16]'
_cell_volume [771.2682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0126 0.5059 0.4677 1
Er Er1 4 0.2088 0.5224 0.7284 1
Si Si2 4 0.2091 0.0174 0.3297 1
S S3 4 0.0547 0.5114 0.0992 1
S S4 4 0.0661 0.7533 0.8507 1
S S5 4 0.1016 0.0808 0.2201 1
S S6 4 0.1038 0.2467 0.8402 1
] | 2.957 | 0.5448 |
MP | Li4MnCrO6 | data_[Li32Mn8Cr8O48]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0451]
_cell_length_b [8.6463]
_cell_length_c [19.2916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4MnCrO6]
_chemical_formula_sum '[Li32 Mn8 Cr8 O48]'
_cell_volume [837.4890]
_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 4 0.1168 0.7139 0.8753 1
Li Li1 4 0.1226 0.2133 0.3754 1
Li Li2 4 0.1247 0.3750 0.8750 1
Li Li3 4 0.1258 0.8753 0.3752 1
Li Li4 4 0.1266 0.5352 0.3750 1
Li Li5 4 0.1334 0.0361 0.8747 1
Li Li6 4 0.2496 0.3775 0.2501 1
Li Li7 2 0.0000 0.3766 0.5000 1
Li Li8 2 0.0000 0.8723 0.0000 1
Mn Mn9 4 0.2499 0.7075 0.2501 1
Mn Mn10 2 0.0000 0.5424 0.0000 1
Mn Mn11 2 0.0000 0.7075 0.5000 1
Cr Cr12 4 0.2495 0.0459 0.2500 1
Cr Cr13 2 0.0000 0.0453 0.5000 1
Cr Cr14 2 0.0000 0.2040 0.0000 1
O O15 4 0.0512 0.6940 0.6943 1
O O16 4 0.0512 0.1943 0.1942 1
O O17 4 0.0569 0.5541 0.1934 1
O O18 4 0.0570 0.0543 0.6932 1
O O19 4 0.0894 0.3745 0.6930 1
O O20 4 0.0900 0.8750 0.1931 1
O O21 4 0.1605 0.3752 0.0569 1
O O22 4 0.1606 0.8746 0.5570 1
O O23 4 0.1931 0.6959 0.0566 1
O O24 4 0.1935 0.5540 0.5566 1
O O25 4 0.1987 0.0559 0.0558 1
O O26 4 0.1991 0.1944 0.5557 1
] | 0.984 | 0.312 |
MP | Li3MnSi2O7 | data_[Li3Mn1Si2O7]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6653]
_cell_length_b [5.3534]
_cell_length_c [6.7593]
_cell_angle_alpha [99.3443]
_cell_angle_beta [90.8518]
_cell_angle_gamma [115.6299]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnSi2O7]
_chemical_formula_sum '[Li3 Mn1 Si2 O7]'
_cell_volume [149.4989]
_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 0.2844 0.5697 0.8322 1
Li Li1 1 0.7139 0.4226 0.1509 1
Li Li2 1 0.8374 0.7045 0.5517 1
Mn Mn3 1 0.0006 0.0071 0.0118 1
Si Si4 1 0.4384 0.8418 0.2893 1
Si Si5 1 0.5846 0.1551 0.7125 1
O O6 1 0.1350 0.7499 0.1173 1
O O7 1 0.3402 0.9821 0.5027 1
O O8 1 0.3718 0.2313 0.8867 1
O O9 1 0.5138 0.5877 0.3242 1
O O10 1 0.6880 0.9196 0.7850 1
O O11 1 0.7501 0.0878 0.2082 1
O O12 1 0.8828 0.4406 0.6896 1
] | 1.175 | 0.345 |
MP | LiFe2P2HO8 | data_[Li4Fe8P8H4O32]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.4892]
_cell_length_b [5.0131]
_cell_length_c [15.0917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiFe2P2HO8]
_chemical_formula_sum '[Li4 Fe8 P8 H4 O32]'
_cell_volume [640.4937]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0167 0.2500 1
Li Li1 2 0.5000 0.1500 0.7500 1
Fe Fe2 4 0.0841 0.2376 -0.0000 1
Fe Fe3 4 0.4214 0.2437 0.0018 1
P P4 4 0.2314 0.2619 0.3892 1
P P5 4 0.2640 0.2680 0.6198 1
H H6 4 0.2376 0.4411 0.2544 1
O O7 4 0.0868 0.4073 0.4217 1
O O8 4 0.1095 0.1087 0.5927 1
O O9 4 0.2068 0.2559 0.2841 1
O O10 4 0.2377 0.0334 0.9203 1
O O11 4 0.2589 0.4490 0.0778 1
O O12 4 0.2852 0.3017 0.7220 1
O O13 4 0.3874 0.4112 0.4166 1
O O14 4 0.4122 0.1064 0.5906 1
] | 3.257 | 0.5678 |
MP | RbTm(WO4)2 | data_[Rb4Tm4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9256]
_cell_length_b [10.5598]
_cell_length_c [7.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbTm(WO4)2]
_chemical_formula_sum '[Rb4 Tm4 W8 O32]'
_cell_volume [657.4770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1998 0.7500 1
Tm Tm1 4 0.0000 0.2231 0.2500 1
W W2 8 0.1955 0.4940 0.2139 1
O O3 8 0.0175 0.3884 0.4629 1
O O4 8 0.1314 0.0893 0.1944 1
O O5 8 0.1876 0.4341 0.9394 1
O O6 8 0.2106 0.1556 0.6197 1
] | 3.324 | 0.5727 |
MP | Sb8Cl27F13 | data_[Sb8Cl27F13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7659]
_cell_length_b [9.9049]
_cell_length_c [17.7253]
_cell_angle_alpha [82.1994]
_cell_angle_beta [80.3678]
_cell_angle_gamma [64.1941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb8Cl27F13]
_chemical_formula_sum '[Sb8 Cl27 F13]'
_cell_volume [1518.0062]
_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
[
Sb Sb0 1 0.1586 0.7418 0.9076 1
Sb Sb1 1 0.2087 0.7232 0.1887 1
Sb Sb2 1 0.3484 0.1896 0.3467 1
Sb Sb3 1 0.3998 0.2604 0.5942 1
Sb Sb4 1 0.6588 0.7231 0.6941 1
Sb Sb5 1 0.6959 0.7536 0.3938 1
Sb Sb6 1 0.8499 0.2390 0.8527 1
Sb Sb7 1 0.8683 0.2253 0.0845 1
Cl Cl8 1 0.0804 0.2845 0.0681 1
Cl Cl9 1 0.0863 0.9261 0.3657 1
Cl Cl10 1 0.1559 0.2721 0.5866 1
Cl Cl11 1 0.2168 0.9248 0.6850 1
Cl Cl12 1 0.2362 0.5544 0.5247 1
Cl Cl13 1 0.2537 0.7144 0.7245 1
Cl Cl14 1 0.2830 0.4953 0.1302 1
Cl Cl15 1 0.3158 0.1154 0.2334 1
Cl Cl16 1 0.3245 0.3611 0.7144 1
Cl Cl17 1 0.3365 0.5994 0.3014 1
Cl Cl18 1 0.3376 0.6933 0.5175 1
Cl Cl19 1 0.3396 0.4916 0.9059 1
Cl Cl20 1 0.4045 0.7886 0.1226 1
Cl Cl21 1 0.5097 0.0258 0.8530 1
Cl Cl22 1 0.5853 0.0744 0.9406 1
Cl Cl23 1 0.6668 0.1422 0.0857 1
Cl Cl24 1 0.7164 0.4565 0.0167 1
Cl Cl25 1 0.7237 0.5576 0.8153 1
Cl Cl26 1 0.7277 0.4989 0.4159 1
Cl Cl27 1 0.7280 0.5207 0.6199 1
Cl Cl28 1 0.7653 0.8391 0.1595 1
Cl Cl29 1 0.7696 0.3121 0.2082 1
Cl Cl30 1 0.8072 0.1683 0.7393 1
Cl Cl31 1 0.8117 0.6294 0.2091 1
Cl Cl32 1 0.8825 0.7636 0.6635 1
Cl Cl33 1 0.9569 0.6766 0.9082 1
Cl Cl34 1 0.9691 0.1419 0.3910 1
F F35 1 0.0302 0.9378 0.8615 1
F F36 1 0.0461 0.2342 0.8105 1
F F37 1 0.1248 0.7918 0.0095 1
F F38 1 0.3215 0.8026 0.8770 1
F F39 1 0.3599 0.0063 0.4076 1
F F40 1 0.4539 0.2097 0.4894 1
F F41 1 0.4970 0.0569 0.6339 1
F F42 1 0.5702 0.1033 0.3286 1
F F43 1 0.5725 0.3059 0.5802 1
F F44 1 0.6169 0.8027 0.5003 1
F F45 1 0.9038 0.7048 0.4107 1
F F46 1 0.9433 0.1396 0.9797 1
F F47 1 0.9924 0.0263 0.1274 1
] | 1.097 | 0.332 |
MP | LiNi2(PO4)3 | data_[Li4Ni8P12O48]
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 [8.5644]
_cell_length_b [8.8589]
_cell_length_c [14.9000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNi2(PO4)3]
_chemical_formula_sum '[Li4 Ni8 P12 O48]'
_cell_volume [930.3877]
_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 0.3692 0.2195 0.1863 1
Ni Ni1 4 0.1324 0.5234 0.3824 1
Ni Ni2 4 0.3626 0.5334 0.1153 1
P P3 4 0.0408 0.1149 0.6480 1
P P4 4 0.2657 0.6088 0.6495 1
P P5 4 0.4669 0.2493 0.0083 1
O O6 4 0.0036 0.5352 0.7769 1
O O7 4 0.0287 0.2121 0.1590 1
O O8 4 0.0563 0.6207 0.6140 1
O O9 4 0.1066 0.5681 0.9719 1
O O10 4 0.2398 0.5497 0.5436 1
O O11 4 0.2415 0.0813 0.6787 1
O O12 4 0.3265 0.1371 0.9205 1
O O13 4 0.3439 0.6711 0.4040 1
O O14 4 0.3646 0.7370 0.1841 1
O O15 4 0.3771 0.0112 0.2387 1
O O16 4 0.3839 0.1832 0.5682 1
O O17 4 0.4850 0.6293 0.0463 1
] | 0.013 | 0.013 |
MP | NaHgPO4 | data_[Na4Hg4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9805]
_cell_length_b [9.5773]
_cell_length_c [6.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaHgPO4]
_chemical_formula_sum '[Na4 Hg4 P4 O16]'
_cell_volume [375.0070]
_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 0.5000 0.0000 1
Hg Hg1 4 0.0000 0.1881 0.2500 1
P P2 4 0.0000 0.1392 0.7500 1
O O3 8 0.0000 0.2455 0.5655 1
O O4 8 0.2127 0.0474 0.7500 1
] | 1.452 | 0.387 |
MP | Ba3Na3(CO3)5 | data_[Ba6Na6C10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.0446]
_cell_length_b [11.0446]
_cell_length_c [6.8912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba3Na3(CO3)5]
_chemical_formula_sum '[Ba6 Na6 C10 O30]'
_cell_volume [727.9939]
_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 6 0.1585 0.3170 0.3303 1
Na Na1 6 0.0500 0.5250 0.0147 1
C C2 6 0.2055 0.4110 0.7955 1
C C3 2 0.0000 0.0000 0.0034 1
C C4 2 0.3333 0.6667 0.3373 1
O O5 12 0.0916 0.3877 0.7069 1
O O6 6 0.0678 0.1357 0.0007 1
O O7 6 0.1976 0.5988 0.3374 1
O O8 6 0.2285 0.4570 0.9714 1
] | 0.007 | 0.0079 |
MP | Nd3CuSnS7 | data_[Nd6Cu2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.1644]
_cell_length_b [10.1644]
_cell_length_c [6.1294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3CuSnS7]
_chemical_formula_sum '[Nd6 Cu2 Sn2 S14]'
_cell_volume [548.4135]
_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 6 0.1379 0.7807 0.7609 1
Cu Cu1 2 0.0000 0.0000 0.2017 1
Sn Sn2 2 0.3333 0.6667 0.3330 1
S S3 6 0.0877 0.5160 0.5054 1
S S4 6 0.1010 0.8464 0.2180 1
S S5 2 0.3333 0.6667 0.9444 1
] | 1.759 | 0.4272 |
MP | Lu2Mn3Sb3O14 | data_[Lu4Mn6Sb6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4739]
_cell_length_b [7.3071]
_cell_length_c [7.2023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Lu2Mn3Sb3O14]
_chemical_formula_sum '[Lu4 Mn6 Sb6 O28]'
_cell_volume [540.2264]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Lu Lu1 2 0.0000 0.0000 0.5000 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Sb Sb4 4 0.2500 0.2500 0.5000 1
Sb Sb5 2 0.0000 0.5000 0.0000 1
O O6 8 0.1211 0.2902 0.1665 1
O O7 8 0.1243 0.2807 0.5772 1
O O8 4 0.0768 0.5000 0.8233 1
O O9 4 0.1235 0.0000 0.8753 1
O O10 4 0.1671 0.0000 0.4071 1
] | 1.031 | 0.3205 |
MP | K2(MoSe6)3 | data_[K4Mo6Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.6271]
_cell_length_b [12.8983]
_cell_length_c [10.8636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2(MoSe6)3]
_chemical_formula_sum '[K4 Mo6 Se36]'
_cell_volume [1330.2645]
_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 0.2637 0.8460 0.3362 1
K K1 2 0.4171 0.3130 0.9971 1
Mo Mo2 2 0.0525 0.7495 0.7997 1
Mo Mo3 2 0.0883 0.2688 0.4879 1
Mo Mo4 2 0.2422 0.2613 0.3380 1
Se Se5 2 0.0891 0.3435 0.7193 1
Se Se6 2 0.0917 0.3899 0.1490 1
Se Se7 2 0.0942 0.8994 0.6661 1
Se Se8 2 0.1023 0.1101 0.3622 1
Se Se9 2 0.1053 0.1618 0.7013 1
Se Se10 2 0.1061 0.2186 0.0739 1
Se Se11 2 0.1109 0.5877 0.3160 1
Se Se12 2 0.1694 0.5675 0.8949 1
Se Se13 2 0.1853 0.7384 0.6422 1
Se Se14 2 0.2389 0.9952 0.0143 1
Se Se15 2 0.2596 0.4129 0.5016 1
Se Se16 2 0.2784 0.8091 0.0287 1
Se Se17 2 0.3669 0.2508 0.6088 1
Se Se18 2 0.4103 0.5715 0.0691 1
Se Se19 2 0.4360 0.5349 0.2972 1
Se Se20 2 0.4405 0.1201 0.3759 1
Se Se21 2 0.4523 0.0761 0.1664 1
Se Se22 2 0.4672 0.3485 0.3296 1
] | 0.862 | 0.2886 |
MP | V3Sb(PO4)6 | data_[V9Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5760]
_cell_length_b [8.5760]
_cell_length_c [21.7458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3Sb(PO4)6]
_chemical_formula_sum '[V9 Sb3 P18 O72]'
_cell_volume [1385.0893]
_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
[
V V0 3 0.0000 0.0000 0.1420 1
V V1 3 0.0000 0.0000 0.3585 1
V V2 3 0.0000 0.0000 0.6407 1
Sb Sb3 3 0.0000 0.0000 0.8575 1
P P4 9 0.0022 0.2874 0.7483 1
P P5 9 0.0026 0.7186 0.2501 1
O O6 9 0.0240 0.1911 0.4074 1
O O7 9 0.0254 0.8277 0.1919 1
O O8 9 0.0307 0.1978 0.6928 1
O O9 9 0.0318 0.8367 0.9136 1
O O10 9 0.1615 0.4548 0.4750 1
O O11 9 0.1656 0.6915 0.9746 1
O O12 9 0.1680 0.6974 0.2568 1
O O13 9 0.1681 0.4729 0.7567 1
] | 0.955 | 0.3066 |
MP | AlSiH9C3Cl2O | data_[Al4Si4H36C12Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0742]
_cell_length_b [9.4297]
_cell_length_c [15.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSiH9C3Cl2O]
_chemical_formula_sum '[Al4 Si4 H36 C12 Cl8 O4]'
_cell_volume [1011.9090]
_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
[
Al Al0 4 0.0335 0.5695 0.4301 1
Si Si1 4 0.1902 0.7337 0.6183 1
H H2 4 0.0410 0.5507 0.1617 1
H H3 4 0.0992 0.1138 0.4420 1
H H4 4 0.1173 0.1986 0.3427 1
H H5 4 0.2027 0.6009 0.7570 1
H H6 4 0.2964 0.6408 0.9979 1
H H7 4 0.3849 0.7339 0.7729 1
H H8 4 0.4189 0.5722 0.7202 1
H H9 4 0.4288 0.5839 0.1039 1
H H10 4 0.4885 0.7483 0.0614 1
C C11 4 0.0163 0.1467 0.3758 1
C C12 4 0.3100 0.6517 0.7268 1
C C13 4 0.3671 0.6778 0.0650 1
Cl Cl14 4 0.1527 0.2310 0.1378 1
Cl Cl15 4 0.2776 0.5254 0.3796 1
O O16 4 0.0904 0.5928 0.5497 1
] | 5.381 | 0.6916 |
MP | Li7Mn4CoO12 | data_[Li7Mn4Co1O12]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0123]
_cell_length_b [5.0194]
_cell_length_c [9.8466]
_cell_angle_alpha [79.4258]
_cell_angle_beta [86.2979]
_cell_angle_gamma [61.5707]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li7 Mn4 Co1 O12]'
_cell_volume [214.0785]
_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 0.0035 0.2478 0.2458 1
Li Li1 1 0.3349 0.5897 0.2484 1
Li Li2 1 0.3389 0.0741 0.7543 1
Li Li3 1 0.6594 0.4286 0.7522 1
Li Li4 1 0.6607 0.9158 0.2484 1
Li Li5 1 0.6668 0.6667 0.9999 1
Li Li6 1 1.0000 0.7460 0.7513 1
Mn Mn7 1 0.0028 0.5033 0.4997 1
Mn Mn8 1 0.3341 0.3342 0.0001 1
Mn Mn9 1 0.6641 0.1631 0.5001 1
Mn Mn10 1 0.9990 0.9989 0.0003 1
Co Co11 1 0.3336 0.8333 0.5000 1
O O12 1 0.0084 0.1222 0.6058 1
O O13 1 0.0218 0.3478 0.8864 1
O O14 1 0.0256 0.8505 0.3822 1
O O15 1 0.0301 0.6206 0.1111 1
O O16 1 0.3025 0.7119 0.8898 1
O O17 1 0.3119 0.4871 0.6177 1
O O18 1 0.3121 0.9844 0.1123 1
O O19 1 0.3568 0.1795 0.3828 1
O O20 1 0.6412 0.8138 0.6206 1
O O21 1 0.6576 0.5462 0.3913 1
O O22 1 0.6587 0.0684 0.8885 1
O O23 1 0.6754 0.2660 0.1112 1
] | 0.787 | 0.2732 |
MP | Ba(MgP)2 | data_[Ba1Mg2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3906]
_cell_length_b [4.3906]
_cell_length_c [7.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba(MgP)2]
_chemical_formula_sum '[Ba1 Mg2 P2]'
_cell_volume [127.2229]
_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 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6231 1
P P2 2 0.3333 0.6667 0.2768 1
] | 1.137 | 0.3387 |
MP | K2U(MoO4)3 | data_[K8U4Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.9688]
_cell_length_b [12.3093]
_cell_length_c [5.2949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1966]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2U(MoO4)3]
_chemical_formula_sum '[K8 U4 Mo12 O48]'
_cell_volume [1140.2088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1665 0.1231 0.9196 1
U U1 4 0.0000 0.3745 0.7500 1
Mo Mo2 8 0.1545 0.3983 0.3865 1
Mo Mo3 4 0.0000 0.1495 0.2500 1
O O4 8 0.0413 0.2330 0.0244 1
O O5 8 0.0702 0.4585 0.1306 1
O O6 8 0.0739 0.0670 0.4251 1
O O7 8 0.1028 0.3207 0.5918 1
O O8 8 0.2058 0.3018 0.2561 1
O O9 8 0.2180 0.4787 0.6231 1
] | 0.027 | 0.0232 |
MP | Li3ZrNb(TeO6)2 | data_[Li3Zr1Nb1Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2159]
_cell_length_b [5.5257]
_cell_length_c [7.6222]
_cell_angle_alpha [94.0454]
_cell_angle_beta [90.2456]
_cell_angle_gamma [90.0276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3ZrNb(TeO6)2]
_chemical_formula_sum '[Li3 Zr1 Nb1 Te2 O12]'
_cell_volume [219.1355]
_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 0.0001 0.5692 0.7230 1
Li Li1 1 0.5022 0.0244 0.7372 1
Li Li2 1 0.9959 0.5548 0.2241 1
Zr Zr3 1 0.0008 0.0066 0.0107 1
Nb Nb4 1 0.5011 0.4889 0.4906 1
Te Te5 1 0.0019 0.9973 0.5033 1
Te Te6 1 0.5013 0.4980 0.9963 1
O O7 1 0.1134 0.9856 0.2689 1
O O8 1 0.1864 0.2998 0.5669 1
O O9 1 0.1954 0.6707 0.9424 1
O O10 1 0.2973 0.8016 0.5725 1
O O11 1 0.3314 0.1931 0.9369 1
O O12 1 0.3745 0.4934 0.2477 1
O O13 1 0.6202 0.4932 0.7506 1
O O14 1 0.6869 0.7887 0.0557 1
O O15 1 0.6964 0.1878 0.4510 1
O O16 1 0.8020 0.3252 0.0670 1
O O17 1 0.8177 0.6843 0.4466 1
O O18 1 0.8752 0.9778 0.7385 1
] | 2.034 | 0.4589 |
MP | Ba5MgMnV4(Cl3O7)2 | data_[Ba10Mg2Mn2V8Cl12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [13.5468]
_cell_length_b [5.8194]
_cell_length_c [16.0226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba5MgMnV4(Cl3O7)2]
_chemical_formula_sum '[Ba10 Mg2 Mn2 V8 Cl12 O28]'
_cell_volume [1157.7162]
_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 0.2289 0.2515 0.0220 1
Ba Ba1 4 0.2360 0.2524 0.2944 1
Ba Ba2 2 0.5000 0.2540 0.7500 1
Mg Mg3 2 0.0000 0.2499 0.7500 1
Mn Mn4 2 0.5000 0.0000 0.0000 1
V V5 4 0.0493 0.2477 0.4050 1
V V6 4 0.2052 0.2507 0.6514 1
Cl Cl7 4 0.3516 0.2435 0.5133 1
Cl Cl8 4 0.3549 0.2445 0.8882 1
Cl Cl9 4 0.4981 0.2316 0.1365 1
O O10 4 0.0842 0.0055 0.3593 1
O O11 4 0.0842 0.2499 0.1183 1
O O12 4 0.0855 0.4880 0.3587 1
O O13 4 0.1241 0.2517 0.5282 1
O O14 4 0.1306 0.2533 0.7161 1
O O15 4 0.2885 0.0153 0.6775 1
O O16 4 0.2907 0.4839 0.6781 1
] | 2.616 | 0.5161 |
MP | BaCN2 | data_[Ba18C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [15.1891]
_cell_length_b [15.1891]
_cell_length_c [7.5274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [BaCN2]
_chemical_formula_sum '[Ba18 C18 N36]'
_cell_volume [1503.9869]
_cell_formula_units_Z [18]
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 18 0.0000 0.2101 0.2500 1
C C1 18 0.0000 0.2163 0.7500 1
N N2 36 0.0489 0.2401 0.8911 1
] | 2.246 | 0.4811 |
MP | BaSc8Ni2O15 | data_[Ba4Sc32Ni8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.0970]
_cell_length_b [10.8305]
_cell_length_c [9.8085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaSc8Ni2O15]
_chemical_formula_sum '[Ba4 Sc32 Ni8 O60]'
_cell_volume [1285.0682]
_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 0.2354 0.0116 1
Sc Sc1 8 0.1296 0.3327 0.3542 1
Sc Sc2 8 0.1324 0.1639 0.6484 1
Sc Sc3 8 0.2380 0.4128 0.8859 1
Sc Sc4 4 0.0000 0.0635 0.3631 1
Sc Sc5 4 0.0000 0.4363 0.6368 1
Ni Ni6 8 0.2430 0.0879 0.1120 1
O O7 8 0.1262 0.4831 0.4940 1
O O8 8 0.1276 0.3381 0.7408 1
O O9 8 0.1277 0.0161 0.5036 1
O O10 8 0.1289 0.1591 0.2570 1
O O11 8 0.2450 0.2481 0.4989 1
O O12 8 0.2481 0.4314 0.2507 1
O O13 4 0.0000 0.1012 0.7638 1
O O14 4 0.0000 0.2502 0.4978 1
O O15 4 0.0000 0.3979 0.2358 1
] | 3.854 | 0.6086 |
MP | RbAg3Se2 | data_[Rb4Ag12Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8401]
_cell_length_b [4.4597]
_cell_length_c [9.1051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbAg3Se2]
_chemical_formula_sum '[Rb4 Ag12 Se8]'
_cell_volume [625.4930]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1361 0.0000 0.0491 1
Ag Ag1 4 0.0575 0.0000 0.4024 1
Ag Ag2 4 0.0915 0.5000 0.6427 1
Ag Ag3 4 0.1878 0.5000 0.4354 1
Se Se4 4 0.0187 0.5000 0.2186 1
Se Se5 4 0.1979 0.0000 0.6958 1
] | 0.061 | 0.044 |
MP | NaB7(H9O10)2 | data_[Na4B28H72O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4866]
_cell_length_b [13.0371]
_cell_length_c [15.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaB7(H9O10)2]
_chemical_formula_sum '[Na4 B28 H72 O80]'
_cell_volume [2085.7309]
_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
[
Na Na0 4 0.0528 0.0390 0.3843 1
B B1 4 0.0542 0.6240 0.4370 1
B B2 4 0.1269 0.0001 0.8398 1
B B3 4 0.1457 0.6815 0.3141 1
B B4 4 0.2628 0.5449 0.1837 1
B B5 4 0.2898 0.1081 0.7886 1
B B6 4 0.3175 0.7306 0.2340 1
B B7 4 0.4466 0.1620 0.0710 1
H H8 4 0.0152 0.0843 0.9592 1
H H9 4 0.0259 0.2439 0.8694 1
H H10 4 0.1209 0.2364 0.3074 1
H H11 4 0.1222 0.6179 0.7603 1
H H12 4 0.1307 0.6665 0.9432 1
H H13 4 0.1647 0.5073 0.7434 1
H H14 4 0.1729 0.5862 0.0212 1
H H15 4 0.1818 0.0860 0.5687 1
H H16 4 0.2329 0.1277 0.4844 1
H H17 4 0.3150 0.2187 0.5727 1
H H18 4 0.3253 0.1644 0.3659 1
H H19 4 0.3549 0.0462 0.3867 1
H H20 4 0.3985 0.7081 0.4707 1
H H21 4 0.4062 0.6373 0.7739 1
H H22 4 0.4082 0.0139 0.0734 1
H H23 4 0.4351 0.2063 0.7871 1
H H24 4 0.4745 0.0279 0.6709 1
H H25 4 0.4988 0.1096 0.6021 1
O O26 4 0.0126 0.6464 0.5121 1
O O27 4 0.0390 0.2116 0.3210 1
O O28 4 0.0712 0.5216 0.4127 1
O O29 4 0.0874 0.7035 0.3852 1
O O30 4 0.0885 0.5477 0.7494 1
O O31 4 0.1483 0.5808 0.2869 1
O O32 4 0.1692 0.5248 0.1162 1
O O33 4 0.1713 0.5995 0.9574 1
O O34 4 0.1831 0.0930 0.8304 1
O O35 4 0.1876 0.1497 0.5324 1
O O36 4 0.2179 0.7457 0.7813 1
O O37 4 0.2893 0.1011 0.3862 1
O O38 4 0.3311 0.6395 0.1956 1
O O39 4 0.3328 0.0356 0.7371 1
O O40 4 0.3503 0.2012 0.8070 1
O O41 4 0.3721 0.0795 0.0871 1
O O42 4 0.4059 0.6927 0.7291 1
O O43 4 0.4101 0.2384 0.5805 1
O O44 4 0.4338 0.6439 0.4535 1
O O45 4 0.4576 0.5535 0.8598 1
] | 4.234 | 0.6318 |
MP | NaIO3 | data_[Na4I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5367]
_cell_length_b [8.3316]
_cell_length_c [5.8054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaIO3]
_chemical_formula_sum '[Na4 I4 O12]'
_cell_volume [316.1669]
_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 0.0000 0.5000 1
I I1 4 0.0159 0.2500 0.0098 1
O O2 8 0.1659 0.0850 0.1349 1
O O3 4 0.0964 0.2500 0.7081 1
] | 3.696 | 0.5984 |
MP | LiVP2(HO4)2 | data_[Li12V12P24H24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
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 [13.9621]
_cell_length_b [8.0556]
_cell_length_c [18.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiVP2(HO4)2]
_chemical_formula_sum '[Li12 V12 P24 H24 O96]'
_cell_volume [2019.4134]
_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
[
Li Li0 8 0.0533 0.2488 0.4158 1
Li Li1 4 0.0000 0.2554 0.2500 1
V V2 8 0.1619 0.2487 0.7397 1
V V3 4 0.2500 0.2500 0.0000 1
P P4 8 0.0514 0.3667 0.8615 1
P P5 8 0.1600 0.0811 0.1395 1
P P6 8 0.2188 0.0339 0.3619 1
H H7 8 0.0208 0.0469 0.6409 1
H H8 8 0.0834 0.4843 0.1400 1
H H9 8 0.2130 0.3076 0.3616 1
O O10 8 0.0059 0.4589 0.1305 1
O O11 8 0.0249 0.2346 0.6671 1
O O12 8 0.0405 0.0727 0.1323 1
O O13 8 0.1122 0.4157 0.8036 1
O O14 8 0.1141 0.3248 0.9381 1
O O15 8 0.1384 0.0593 0.8045 1
O O16 8 0.1677 0.2139 0.3704 1
O O17 8 0.1737 0.1182 0.0631 1
O O18 8 0.1880 0.4290 0.6663 1
O O19 8 0.1950 0.2192 0.1975 1
O O20 8 0.2022 0.0886 0.6663 1
O O21 8 0.2455 0.0400 0.9387 1
] | 2.19 | 0.4754 |
MP | Mg(H3Cl)2 | data_[Mg2H12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3666]
_cell_length_b [11.0843]
_cell_length_c [3.7747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(H3Cl)2]
_chemical_formula_sum '[Mg2 H12 Cl4]'
_cell_volume [517.3553]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0088 0.2542 0.4050 1
H H2 4 0.2497 0.0000 0.3903 1
Cl Cl3 4 0.1819 0.5000 0.8654 1
] | 1.382 | 0.3769 |
MP | AlF3 | data_[Al25F75]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2070]
_cell_length_b [10.7451]
_cell_length_c [11.0685]
_cell_angle_alpha [91.0132]
_cell_angle_beta [91.6309]
_cell_angle_gamma [91.2122]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlF3]
_chemical_formula_sum '[Al25 F75]'
_cell_volume [1212.9768]
_cell_formula_units_Z [25]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0082 0.0943 0.0081 1
Al Al1 1 0.0224 0.3793 0.3495 1
Al Al2 1 0.0493 0.5848 0.5925 1
Al Al3 1 0.1251 0.0830 0.7232 1
Al Al4 1 0.1313 0.7434 0.2614 1
Al Al5 1 0.2042 0.0152 0.4219 1
Al Al6 1 0.2562 0.7439 0.0360 1
Al Al7 1 0.3116 0.3823 0.6735 1
Al Al8 1 0.3468 0.2932 0.3666 1
Al Al9 1 0.3580 0.4292 0.9910 1
Al Al10 1 0.3877 0.6768 0.5843 1
Al Al11 1 0.4124 0.9082 0.7999 1
Al Al12 1 0.5497 0.1196 0.2964 1
Al Al13 1 0.5538 0.8011 0.2149 1
Al Al14 1 0.5816 0.5312 0.3518 1
Al Al15 1 0.5945 0.2834 0.0312 1
Al Al16 1 0.6094 0.9282 0.5743 1
Al Al17 1 0.6322 0.3925 0.6393 1
Al Al18 1 0.6858 0.0808 0.8714 1
Al Al19 1 0.7024 0.7651 0.9198 1
Al Al20 1 0.8300 0.7698 0.3952 1
Al Al21 1 0.9007 0.0864 0.3069 1
Al Al22 1 0.9140 0.2837 0.5605 1
Al Al23 1 0.9225 0.4074 0.0609 1
Al Al24 1 0.9766 0.8019 0.8467 1
F F25 1 0.0236 0.6739 0.7284 1
F F26 1 0.0323 0.9291 0.7429 1
F F27 1 0.0621 0.5190 0.4364 1
F F28 1 0.0685 0.2955 0.4892 1
F F29 1 0.0790 0.0752 0.3309 1
F F30 1 0.0974 0.1393 0.8696 1
F F31 1 0.1285 0.7496 0.9180 1
F F32 1 0.1364 0.8615 0.3830 1
F F33 1 0.1439 0.0200 0.5707 1
F F34 1 0.1474 0.6435 0.1241 1
F F35 1 0.1514 0.0919 0.0879 1
F F36 1 0.1668 0.4725 0.6652 1
F F37 1 0.1679 0.8543 0.1476 1
F F38 1 0.1893 0.3494 0.3070 1
F F39 1 0.2121 0.6668 0.5583 1
F F40 1 0.2275 0.3986 0.0731 1
F F41 1 0.2360 0.2297 0.6913 1
F F42 1 0.2455 0.6587 0.3310 1
F F43 1 0.2676 0.1711 0.4502 1
F F44 1 0.2711 0.0053 0.7759 1
F F45 1 0.3241 0.4068 0.8350 1
F F46 1 0.3274 0.3800 0.5120 1
F F47 1 0.3348 0.6001 0.9806 1
F F48 1 0.3391 0.7780 0.7100 1
F F49 1 0.3440 0.8530 0.9389 1
F F50 1 0.3564 0.9651 0.4046 1
F F51 1 0.3738 0.1673 0.2562 1
F F52 1 0.3881 0.7760 0.1459 1
F F53 1 0.4063 0.5413 0.6711 1
F F54 1 0.4228 0.2608 0.9884 1
F F55 1 0.4353 0.4241 0.3081 1
F F56 1 0.4544 0.6037 0.4559 1
F F57 1 0.4632 0.9705 0.6490 1
F F58 1 0.4847 0.3207 0.6775 1
F F59 1 0.5098 0.0374 0.8625 1
F F60 1 0.5130 0.2324 0.4152 1
F F61 1 0.5235 0.8134 0.3672 1
F F62 1 0.5273 0.4448 0.0337 1
F F63 1 0.5349 0.9789 0.2099 1
F F64 1 0.5385 0.7698 0.5911 1
F F65 1 0.5469 0.6311 0.2292 1
F F66 1 0.5544 0.8105 0.8232 1
F F67 1 0.5756 0.2480 0.1873 1
F F68 1 0.5986 0.0321 0.4566 1
F F69 1 0.6107 0.4375 0.4927 1
F F70 1 0.6168 0.7960 0.0639 1
F F71 1 0.6412 0.2499 0.8594 1
F F72 1 0.6550 0.1269 0.0281 1
F F73 1 0.6600 0.6136 0.9192 1
F F74 1 0.6887 0.5136 0.7170 1
F F75 1 0.6910 0.4489 0.2716 1
F F76 1 0.6936 0.0219 0.7044 1
F F77 1 0.7209 0.6374 0.4149 1
F F78 1 0.7282 0.1112 0.2898 1
F F79 1 0.7292 0.9336 0.9285 1
F F80 1 0.7315 0.8046 0.2618 1
F F81 1 0.7514 0.2783 0.6260 1
F F82 1 0.7524 0.8548 0.5232 1
F F83 1 0.7574 0.3610 0.0515 1
F F84 1 0.8133 0.7906 0.7773 1
F F85 1 0.8560 0.1242 0.8974 1
F F86 1 0.8639 0.3747 0.4289 1
F F87 1 0.8754 0.7402 0.9718 1
F F88 1 0.8796 0.1424 0.4677 1
F F89 1 0.8951 0.9301 0.3659 1
F F90 1 0.9083 0.0524 0.1450 1
F F91 1 0.9376 0.4485 0.6278 1
F F92 1 0.9436 0.7015 0.5135 1
F F93 1 0.9489 0.2458 0.2705 1
F F94 1 0.9613 0.7151 0.2874 1
F F95 1 0.9635 0.5000 0.9508 1
F F96 1 0.9722 0.4587 0.2077 1
F F97 1 0.9860 0.1832 0.6731 1
F F98 1 0.9874 0.2633 0.0394 1
F F99 1 0.9924 0.9364 0.9552 1
] | 5.493 | 0.6968 |
MP | Na10Co4O9 | data_[Na20Co8O18]
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 [P-1]
_cell_length_a [8.4312]
_cell_length_b [8.5251]
_cell_length_c [11.4828]
_cell_angle_alpha [86.3781]
_cell_angle_beta [69.8057]
_cell_angle_gamma [61.1959]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na10Co4O9]
_chemical_formula_sum '[Na20 Co8 O18]'
_cell_volume [673.4042]
_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 0.0053 0.6303 0.8561 1
Na Na1 2 0.0987 0.2256 0.3815 1
Na Na2 2 0.1387 0.6775 0.1195 1
Na Na3 2 0.1553 0.8865 0.8858 1
Na Na4 2 0.1735 0.3409 0.6293 1
Na Na5 2 0.2666 0.9751 0.1140 1
Na Na6 2 0.3473 0.5800 0.6271 1
Na Na7 2 0.3703 0.8377 0.3633 1
Na Na8 2 0.4762 0.4251 0.8781 1
Na Na9 2 0.4983 0.8846 0.6084 1
Co Co10 2 0.0631 0.0330 0.6441 1
Co Co11 2 0.2416 0.5351 0.3492 1
Co Co12 2 0.2905 0.1877 0.8568 1
Co Co13 2 0.4243 0.2471 0.1501 1
O O14 2 0.0599 0.8426 0.7255 1
O O15 2 0.0924 0.1679 0.9721 1
O O16 2 0.1588 0.4356 0.2482 1
O O17 2 0.2018 0.7551 0.2833 1
O O18 2 0.2511 0.0659 0.5267 1
O O19 2 0.3097 0.3724 0.7728 1
O O20 2 0.3514 0.4293 0.4623 1
O O21 2 0.3982 0.7086 0.9664 1
O O22 2 0.4469 0.0319 0.2143 1
] | 1.484 | 0.3914 |
MP | NdTaO4 | data_[Nd2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2817]
_cell_length_b [5.6642]
_cell_length_c [5.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NdTaO4]
_chemical_formula_sum '[Nd2 Ta2 O8]'
_cell_volume [162.5433]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.2349 0.7500 1
Ta Ta1 2 0.5000 0.3137 0.2500 1
O O2 4 0.2555 0.0948 0.1109 1
O O3 4 0.2751 0.4373 0.4927 1
] | 3.944 | 0.6143 |
MP | H13S2N3O8 | data_[H52S8N12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
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 [C2/c]
_cell_length_a [15.6886]
_cell_length_b [5.8922]
_cell_length_c [10.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3192]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H13S2N3O8]
_chemical_formula_sum '[H52 S8 N12 O32]'
_cell_volume [941.5964]
_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
[
H H0 8 0.0322 0.3785 0.8248 1
H H1 8 0.0463 0.1778 0.7179 1
H H2 8 0.1585 0.3886 0.0838 1
H H3 8 0.1741 0.1091 0.1243 1
H H4 8 0.1749 0.3052 0.2430 1
H H5 8 0.2437 0.1981 0.8441 1
H H6 4 0.0000 0.0000 0.0000 1
S S7 8 0.1126 0.2073 0.4612 1
N N8 8 0.1909 0.2764 0.1519 1
N N9 4 0.0000 0.2767 0.7500 1
O O10 8 0.0137 0.1732 0.4444 1
O O11 8 0.1250 0.4327 0.4030 1
O O12 8 0.1480 0.2023 0.6043 1
O O13 8 0.1495 0.0225 0.3923 1
] | 5.225 | 0.6842 |
MP | Ca2SnS4 | data_[Ca8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.8831]
_cell_length_b [7.3407]
_cell_length_c [13.5519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca8 Sn4 S16]'
_cell_volume [684.7365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0111 0.0974 0.1449 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
S S2 8 0.1176 0.0397 0.6736 1
S S3 8 0.1896 0.1958 0.9476 1
] | 1.331 | 0.3694 |
MP | Na2Zn3H4(Se2O7)2 | data_[Na8Zn12H16Se16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [C2/c]
_cell_length_a [16.4776]
_cell_length_b [6.6918]
_cell_length_c [15.1280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Zn3H4(Se2O7)2]
_chemical_formula_sum '[Na8 Zn12 H16 Se16 O56]'
_cell_volume [1591.3762]
_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 8 0.1052 0.3639 0.4909 1
Zn Zn1 8 0.0113 0.1612 0.8814 1
Zn Zn2 4 0.0000 0.3230 0.2500 1
H H3 8 0.2084 0.0038 0.8890 1
H H4 8 0.2290 0.2201 0.3824 1
Se Se5 8 0.1036 0.1748 0.1069 1
Se Se6 8 0.1427 0.3751 0.7793 1
O O7 8 0.0138 0.1357 0.1485 1
O O8 8 0.0565 0.4010 0.6800 1
O O9 8 0.0566 0.2993 0.0044 1
O O10 8 0.1103 0.0659 0.5766 1
O O11 8 0.1158 0.1734 0.8360 1
O O12 8 0.1195 0.4118 0.3326 1
O O13 8 0.2445 0.4072 0.5919 1
] | 4.07 | 0.622 |
MP | La2GeI2 | data_[La6Ge3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4979]
_cell_length_b [4.4979]
_cell_length_c [32.7321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2GeI2]
_chemical_formula_sum '[La6 Ge3 I6]'
_cell_volume [573.4855]
_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
[
La La0 6 0.0000 0.0000 0.3850 1
Ge Ge1 3 0.0000 0.0000 0.0000 1
I I2 6 0.0000 0.0000 0.2186 1
] | 0.386 | 0.1724 |
MP | Li4PbO4 | data_[Li16Pb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.4592]
_cell_length_b [7.3577]
_cell_length_c [6.6316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4PbO4]
_chemical_formula_sum '[Li16 Pb4 O16]'
_cell_volume [412.7508]
_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 0.1462 0.2588 0.7500 1
Li Li1 8 0.1549 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.3541 0.2500 1
O O3 8 0.0000 0.2046 0.5206 1
O O4 8 0.2228 0.4828 0.2500 1
] | 1.437 | 0.3848 |
MP | NaCo2H3(SeO5)2 | data_[Na2Co4H6Se4O20]
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
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 [Cm]
_cell_length_a [9.0416]
_cell_length_b [6.5233]
_cell_length_c [7.6610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaCo2H3(SeO5)2]
_chemical_formula_sum '[Na2 Co4 H6 Se4 O20]'
_cell_volume [407.9901]
_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 0.0052 0.5000 0.5041 1
Co Co1 4 0.2530 0.2532 0.0060 1
H H2 2 0.1877 0.5000 0.2195 1
H H3 2 0.3098 0.0000 0.7761 1
H H4 2 0.4839 0.0000 0.9864 1
Se Se5 2 0.0944 0.0000 0.2976 1
Se Se6 2 0.4170 0.5000 0.7106 1
O O7 4 0.0344 0.2119 0.7542 1
O O8 4 0.4778 0.2875 0.2517 1
O O9 2 0.1539 0.5000 0.0789 1
O O10 2 0.1944 0.0000 0.1512 1
O O11 2 0.2399 0.0000 0.5207 1
O O12 2 0.2702 0.5000 0.4890 1
O O13 2 0.3222 0.5000 0.8619 1
O O14 2 0.3500 0.0000 0.9189 1
] | 2.366 | 0.4929 |
MP | Ag2S | data_[Ag4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2415]
_cell_length_b [4.2635]
_cell_length_c [7.6796]
_cell_angle_alpha [89.1485]
_cell_angle_beta [89.5971]
_cell_angle_gamma [68.3810]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2S]
_chemical_formula_sum '[Ag4 S2]'
_cell_volume [129.0919]
_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 0.1095 0.1029 0.7299 1
Ag Ag1 1 0.5000 0.5000 0.0000 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
S S3 2 0.2833 0.2925 0.2514 1
] | 1.443 | 0.3857 |
MP | KLaTe2 | data_[K3La3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7237]
_cell_length_b [4.7237]
_cell_length_c [24.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KLaTe2]
_chemical_formula_sum '[K3 La3 Te6]'
_cell_volume [476.4462]
_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
[
K K0 3 -0.0000 -0.0000 0.5000 1
La La1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2615 1
] | 1.701 | 0.42 |
MP | Na6NiO4 | data_[Na12Ni2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.4941]
_cell_length_b [7.4941]
_cell_length_c [5.4624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Na6NiO4]
_chemical_formula_sum '[Na12 Ni2 O8]'
_cell_volume [306.7775]
_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 0.2132 0.2132 0.0000 1
Na Na1 4 0.0000 0.5000 0.0936 1
Ni Ni2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.2446 0.3221 1
] | 1.792 | 0.4312 |
MP | Pd(AuF4)2 | data_[Pd2Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5102]
_cell_length_b [11.1519]
_cell_length_c [7.7486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(AuF4)2]
_chemical_formula_sum '[Pd2 Au4 F16]'
_cell_volume [348.3214]
_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
[
Pd Pd0 2 0.5000 0.0000 0.0000 1
Au Au1 4 0.2295 0.1862 0.4700 1
F F2 4 0.0270 0.0303 0.3045 1
F F3 4 0.0548 0.7280 0.8297 1
F F4 4 0.4285 0.1562 0.1326 1
F F5 4 0.4616 0.5997 0.7206 1
] | 0.702 | 0.2547 |
MP | LiAlSi2H2O7 | data_[Li2Al2Si4H4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5095]
_cell_length_b [6.7563]
_cell_length_c [7.3003]
_cell_angle_alpha [62.7571]
_cell_angle_beta [76.7805]
_cell_angle_gamma [73.7450]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiAlSi2H2O7]
_chemical_formula_sum '[Li2 Al2 Si4 H4 O14]'
_cell_volume [272.1319]
_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 1 0.4322 0.4894 0.6228 1
Li Li1 1 0.9300 0.3797 0.5733 1
Al Al2 1 0.0061 0.6792 0.7381 1
Al Al3 1 0.5549 0.9634 0.0321 1
Si Si4 1 0.0475 0.0827 0.3016 1
Si Si5 1 0.1773 0.1262 0.8668 1
Si Si6 1 0.4564 0.6666 0.8804 1
Si Si7 1 0.7309 0.4845 0.2319 1
H H8 1 0.3002 0.1554 0.4178 1
H H9 1 0.6095 0.9028 0.2603 1
H H10 1 0.6841 0.7723 0.5739 1
H H11 1 0.9994 0.0471 0.8495 1
O O12 1 0.1191 0.4006 0.7334 1
O O13 1 0.1468 0.2097 0.4001 1
O O14 1 0.2197 0.0354 0.1131 1
O O15 1 0.2631 0.7159 0.7481 1
O O16 1 0.4161 0.9831 0.8054 1
O O17 1 0.4770 0.3765 0.0264 1
O O18 1 0.5151 0.6513 0.1107 1
O O19 1 0.5364 0.2668 0.8822 1
O O20 1 0.6851 0.4115 0.4717 1
O O21 1 0.6933 0.6586 0.7186 1
O O22 1 0.8376 0.8158 0.9140 1
O O23 1 0.8498 0.2675 0.1738 1
O O24 1 0.9201 0.6559 0.1170 1
O O25 1 0.9791 0.8545 0.4753 1
] | 2.865 | 0.5373 |
MP | Ba4Ga5AgSe12 | data_[Ba8Ga10Ag2Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [13.9489]
_cell_length_b [13.9489]
_cell_length_c [6.6283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Ba4Ga5AgSe12]
_chemical_formula_sum '[Ba8 Ga10 Ag2 Se24]'
_cell_volume [1289.6774]
_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 0.0257 0.2874 0.5394 1
Ba Ba1 4 0.2127 0.4743 0.0441 1
Ga Ga2 4 0.1381 0.7571 0.0510 1
Ga Ga3 4 0.2572 0.6380 0.5535 1
Ga Ga4 1 0.0000 0.0000 0.0000 1
Ga Ga5 1 0.5000 0.5000 0.5000 1
Ag Ag6 2 0.0000 0.5000 0.7906 1
Se Se7 4 0.0033 0.6478 0.0420 1
Se Se8 4 0.0835 0.8955 0.2401 1
Se Se9 4 0.1469 0.5041 0.5363 1
Se Se10 4 0.1931 0.7854 0.7072 1
Se Se11 4 0.2853 0.6928 0.2079 1
Se Se12 4 0.3962 0.5838 0.7403 1
] | 1.571 | 0.4032 |
MP | NaFeF3 | data_[Na4Fe4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1851]
_cell_length_b [10.3609]
_cell_length_c [7.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaFeF3]
_chemical_formula_sum '[Na4 Fe4 F12]'
_cell_volume [248.1058]
_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 0.2530 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.3699 0.5578 1
F F3 4 0.0000 0.0840 0.7500 1
] | 2.246 | 0.4811 |
MP | CaZn2(PO4)2 | data_[Ca2Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0426]
_cell_length_b [8.5375]
_cell_length_c [9.0880]
_cell_angle_alpha [113.4763]
_cell_angle_beta [102.2113]
_cell_angle_gamma [94.0964]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaZn2(PO4)2]
_chemical_formula_sum '[Ca2 Zn4 P4 O16]'
_cell_volume [345.4078]
_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 2 0.2249 0.7325 0.0525 1
Zn Zn1 2 0.1575 0.9167 0.7119 1
Zn Zn2 2 0.3826 0.6101 0.4113 1
P P3 2 0.1097 0.2808 0.6975 1
P P4 2 0.3205 0.2087 0.1824 1
O O5 2 0.0006 0.1706 0.1481 1
O O6 2 0.0037 0.8824 0.2846 1
O O7 2 0.0398 0.4389 0.8323 1
O O8 2 0.0611 0.7275 0.4744 1
O O9 2 0.3920 0.2567 0.0498 1
O O10 2 0.4210 0.2883 0.7048 1
O O11 2 0.4327 0.3672 0.3584 1
O O12 2 0.4418 0.0522 0.1996 1
] | 3.787 | 0.6044 |
MP | Ca(CdP)2 | data_[Ca1Cd2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3212]
_cell_length_b [4.3212]
_cell_length_c [7.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(CdP)2]
_chemical_formula_sum '[Ca1 Cd2 P2]'
_cell_volume [114.3686]
_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
Cd Cd1 2 0.3333 0.6667 0.6387 1
P P2 2 0.3333 0.6667 0.2391 1
] | 0.82 | 0.2801 |
MP | LiSi2N3 | data_[Li4Si8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.2731]
_cell_length_b [5.3268]
_cell_length_c [4.8117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSi2N3]
_chemical_formula_sum '[Li4 Si8 N12]'
_cell_volume [237.6798]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3405 0.9992 1
Si Si1 8 0.1657 0.1632 0.4869 1
N N2 8 0.1984 0.1393 0.1254 1
N N3 4 0.0000 0.2743 0.5658 1
] | 5.014 | 0.6738 |
MP | Ho2HgO4 | data_[Ho8Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6561]
_cell_length_b [3.6169]
_cell_length_c [10.1182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2HgO4]
_chemical_formula_sum '[Ho8 Hg4 O16]'
_cell_volume [420.8250]
_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
[
Ho Ho0 4 0.1189 0.0000 0.4629 1
Ho Ho1 4 0.1589 0.5000 0.8001 1
Hg Hg2 4 0.1137 0.5000 0.1619 1
O O3 4 0.0346 0.5000 0.2833 1
O O4 4 0.0822 0.0000 0.6526 1
O O5 4 0.2035 0.5000 0.0543 1
O O6 4 0.2318 0.5000 0.6117 1
] | 2.097 | 0.4657 |
MP | VS4N3 | data_[V4S16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.6442]
_cell_length_b [11.0882]
_cell_length_c [9.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VS4N3]
_chemical_formula_sum '[V4 S16 N12]'
_cell_volume [1032.4345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2192 0.7500 0.5173 1
S S1 8 0.1726 0.0937 0.9535 1
S S2 4 0.0165 0.7500 0.4336 1
S S3 4 0.2045 0.7500 0.7377 1
N N4 8 0.0584 0.0391 0.2996 1
N N5 4 0.1453 0.7500 0.0846 1
] | 0.36 | 0.1643 |
MP | CsLi3F4 | data_[Cs4Li12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3497]
_cell_length_b [5.6527]
_cell_length_c [7.9823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsLi3F4]
_chemical_formula_sum '[Cs4 Li12 F16]'
_cell_volume [433.3139]
_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
[
Cs Cs0 4 0.1675 0.5000 0.2676 1
Li Li1 4 0.0007 0.0000 0.3098 1
Li Li2 4 0.1081 0.5000 0.6717 1
Li Li3 4 0.2053 0.0000 0.0367 1
F F4 8 0.1204 0.2503 0.8649 1
F F5 4 0.0000 0.2504 0.5000 1
F F6 4 0.1891 0.0000 0.2777 1
] | 6.82 | 0.7516 |
MP | Rb2VAgS4 | data_[Rb16V8Ag8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8507]
_cell_length_b [13.7410]
_cell_length_c [23.7311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2VAgS4]
_chemical_formula_sum '[Rb16 V8 Ag8 S32]'
_cell_volume [1907.8425]
_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 16 0.0000 0.0000 0.1792 1
V V1 8 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0472 0.1547 0.3042 1
] | 1.332 | 0.3695 |
MP | NaHo2F7 | data_[Na1Ho2F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0555]
_cell_length_b [4.0776]
_cell_length_c [9.2364]
_cell_angle_alpha [89.8805]
_cell_angle_beta [88.2449]
_cell_angle_gamma [68.0898]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaHo2F7]
_chemical_formula_sum '[Na1 Ho2 F7]'
_cell_volume [141.6328]
_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
[
Na Na0 1 0.9866 0.9955 0.9918 1
Ho Ho1 1 0.3891 0.3634 0.3233 1
Ho Ho2 1 0.6561 0.7242 0.6609 1
F F3 1 0.0412 0.9801 0.7195 1
F F4 1 0.3349 0.2978 0.0978 1
F F5 1 0.3847 0.8720 0.4302 1
F F6 1 0.3967 0.3355 0.6260 1
F F7 1 0.6636 0.6503 0.8842 1
F F8 1 0.8942 0.3860 0.4381 1
F F9 1 0.9196 0.8899 0.2449 1
] | 5.828 | 0.7117 |
MP | Li7Ti12NbO30 | data_[Li21Ti36Nb3O90]
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
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1408]
_cell_length_b [5.1408]
_cell_length_c [70.7029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7Ti12NbO30]
_chemical_formula_sum '[Li21 Ti36 Nb3 O90]'
_cell_volume [1618.1853]
_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
[
Li Li0 3 0.0000 0.0000 0.0258 1
Li Li1 3 0.0000 0.0000 0.2457 1
Li Li2 3 0.0000 0.0000 0.3909 1
Li Li3 3 0.0000 0.0000 0.5263 1
Li Li4 3 0.0000 0.0000 0.6084 1
Li Li5 3 0.0000 0.0000 0.8901 1
Li Li6 3 0.0000 0.0000 0.9738 1
Ti Ti7 3 0.0000 0.0000 0.0651 1
Ti Ti8 3 0.0000 0.0000 0.1049 1
Ti Ti9 3 0.0000 0.0000 0.1621 1
Ti Ti10 3 0.0000 0.0000 0.2038 1
Ti Ti11 3 0.0000 0.0000 0.2960 1
Ti Ti12 3 0.0000 0.0000 0.3382 1
Ti Ti13 3 0.0000 0.0000 0.4324 1
Ti Ti14 3 0.0000 0.0000 0.5662 1
Ti Ti15 3 0.0000 0.0000 0.6622 1
Ti Ti16 3 0.0000 0.0000 0.7044 1
Ti Ti17 3 0.0000 0.0000 0.7977 1
Ti Ti18 3 0.0000 0.0000 0.8381 1
Nb Nb19 3 0.0000 0.0000 0.9321 1
O O20 9 0.0047 0.6318 0.6170 1
O O21 9 0.0048 0.3801 0.2499 1
O O22 9 0.0078 0.3376 0.4496 1
O O23 9 0.0115 0.5876 0.7515 1
O O24 9 0.0218 0.3884 0.9842 1
O O25 9 0.0230 0.6073 0.4834 1
O O26 9 0.0429 0.3419 0.7167 1
O O27 9 0.0465 0.7093 0.2170 1
O O28 9 0.0551 0.3543 0.8497 1
O O29 9 0.0568 0.7017 0.3499 1
] | 2.62 | 0.5164 |
MP | Pr3ReO8 | data_[Pr12Re4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5695]
_cell_length_b [6.2408]
_cell_length_c [15.1466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr3ReO8]
_chemical_formula_sum '[Pr12 Re4 O32]'
_cell_volume [669.1567]
_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 4 0.1039 0.1883 0.6667 1
Pr Pr1 4 0.3392 0.7018 0.5536 1
Pr Pr2 4 0.4029 0.7373 0.7992 1
Re Re3 4 0.1795 0.2453 0.9091 1
O O4 4 0.0255 0.7064 0.2084 1
O O5 4 0.0292 0.1992 0.4782 1
O O6 4 0.1247 0.5475 0.4104 1
O O7 4 0.2469 0.5397 0.9038 1
O O8 4 0.3174 0.0301 0.1730 1
O O9 4 0.3285 0.1543 0.8320 1
O O10 4 0.3533 0.5302 0.1607 1
O O11 4 0.4052 0.2000 0.0157 1
] | 1.818 | 0.4343 |
MP | Sb2WO6 | data_[Sb4W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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 [5.6235]
_cell_length_b [5.0611]
_cell_length_c [9.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sb2WO6]
_chemical_formula_sum '[Sb4 W2 O12]'
_cell_volume [265.5706]
_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 0.1123 0.5553 0.1661 1
Sb Sb1 2 0.3888 0.4456 0.8337 1
W W2 2 0.2477 0.0210 0.4961 1
O O3 2 0.0274 0.7355 0.5557 1
O O4 2 0.1090 0.3182 0.9390 1
O O5 2 0.2357 0.8606 0.3094 1
O O6 2 0.2653 0.1395 0.6916 1
O O7 2 0.3893 0.6855 0.0587 1
O O8 2 0.4712 0.2779 0.4453 1
] | 1.189 | 0.3473 |
MP | Rb2LaNb2ClO7 | data_[Rb2La1Nb2Cl1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9290]
_cell_length_b [3.9290]
_cell_length_c [15.1854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Rb2LaNb2ClO7]
_chemical_formula_sum '[Rb2 La1 Nb2 Cl1 O7]'
_cell_volume [234.4234]
_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
[
Rb Rb0 2 0.5000 0.5000 0.3664 1
La La1 1 0.5000 0.5000 0.0000 1
Nb Nb2 2 0.0000 0.0000 0.1529 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
O O4 4 0.0000 0.5000 0.1240 1
O O5 2 0.0000 0.0000 0.2720 1
O O6 1 0.0000 0.0000 0.0000 1
] | 1.327 | 0.3688 |
MP | Eu(SbS2)2 | data_[Eu4Sb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4766]
_cell_length_b [4.0021]
_cell_length_c [14.3309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Eu(SbS2)2]
_chemical_formula_sum '[Eu4 Sb8 S16]'
_cell_volume [658.2245]
_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
[
Eu Eu0 4 0.2368 0.7500 0.1518 1
Sb Sb1 4 0.0682 0.2500 0.3908 1
Sb Sb2 4 0.1091 0.2500 0.9056 1
S S3 4 0.0080 0.2500 0.7136 1
S S4 4 0.0564 0.2500 0.0871 1
S S5 4 0.1754 0.7500 0.5110 1
S S6 4 0.2390 0.7500 0.8021 1
] | 0.139 | 0.0826 |
MP | KPH3O4 | data_[K8P8H24O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4779]
_cell_length_b [9.0398]
_cell_length_c [6.8147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KPH3O4]
_chemical_formula_sum '[K8 P8 H24 O32]'
_cell_volume [879.5740]
_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 4 0.1275 0.6622 0.1173 1
K K1 4 0.3219 0.1198 0.9132 1
P P2 4 0.0608 0.0667 0.0691 1
P P3 4 0.4871 0.5525 0.8515 1
H H4 4 0.0809 0.1768 0.7880 1
H H5 4 0.2015 0.0658 0.3968 1
H H6 4 0.3082 0.0472 0.4526 1
H H7 4 0.3147 0.7163 0.8958 1
H H8 4 0.3153 0.6676 0.5660 1
H H9 4 0.4900 0.6593 0.3084 1
O O10 4 0.0231 0.2111 0.1432 1
O O11 4 0.1149 0.0983 0.8839 1
O O12 4 0.1230 0.5270 0.7216 1
O O13 4 0.2554 0.0976 0.4992 1
O O14 4 0.2750 0.7095 0.4480 1
O O15 4 0.3811 0.5591 0.7789 1
O O16 4 0.4604 0.5544 0.2787 1
O O17 4 0.4608 0.2001 0.6381 1
] | 5.23 | 0.6844 |
MP | Na2Th(PO4)2 | data_[Na16Th8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Th 1.3000 1.8000 1.0800
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 [7.1206]
_cell_length_b [21.9362]
_cell_length_c [9.2676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Th(PO4)2]
_chemical_formula_sum '[Na16 Th8 P16 O64]'
_cell_volume [1349.7840]
_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 0.1016 0.1899 0.4549 1
Na Na1 8 0.1248 0.5630 0.9930 1
Th Th2 4 0.0000 0.0718 0.7500 1
Th Th3 4 0.0000 0.2962 0.7500 1
P P4 8 0.1822 0.6892 0.6476 1
P P5 8 0.1836 0.9339 0.6197 1
O O6 8 0.0191 0.3113 0.4939 1
O O7 8 0.0357 0.0824 0.4858 1
O O8 8 0.1374 0.1955 0.9103 1
O O9 8 0.1956 0.0117 0.2285 1
O O10 8 0.1973 0.2530 0.2497 1
O O11 8 0.2087 0.3695 0.2438 1
O O12 8 0.2091 0.4495 0.9949 1
O O13 8 0.2205 0.3779 0.7766 1
] | 4.944 | 0.6703 |
MP | Y(NO4)3 | data_[Y2N6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5727]
_cell_length_b [7.5899]
_cell_length_c [10.3772]
_cell_angle_alpha [70.4726]
_cell_angle_beta [71.7776]
_cell_angle_gamma [72.3943]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y(NO4)3]
_chemical_formula_sum '[Y2 N6 O24]'
_cell_volume [520.7304]
_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 2 0.3202 0.3437 0.2681 1
N N1 2 0.2706 0.1726 0.0783 1
N N2 2 0.3019 0.8779 0.7555 1
N N3 2 0.3408 0.6234 0.3856 1
O O4 2 0.0648 0.6866 0.1505 1
O O5 2 0.0700 0.3920 0.7830 1
O O6 2 0.1108 0.1951 0.4228 1
O O7 2 0.1352 0.9639 0.7645 1
O O8 2 0.1921 0.5501 0.4257 1
O O9 2 0.2608 0.3536 0.0539 1
O O10 2 0.2735 0.1014 0.9876 1
O O11 2 0.2793 0.0704 0.2042 1
O O12 2 0.3596 0.7490 0.8615 1
O O13 2 0.3605 0.7292 0.4437 1
O O14 2 0.4321 0.9077 0.6412 1
O O15 2 0.4683 0.5724 0.2800 1
] | 0.205 | 0.1101 |
MP | GaPNO5 | data_[Ga2P2N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [P2_1/m]
_cell_length_a [4.7325]
_cell_length_b [6.4050]
_cell_length_c [6.4342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [GaPNO5]
_chemical_formula_sum '[Ga2 P2 N2 O10]'
_cell_volume [191.8091]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
P P1 2 0.4146 0.7500 0.7652 1
N N2 2 0.1234 0.7500 0.3918 1
O O3 4 0.2698 0.5507 0.8219 1
O O4 2 0.1632 0.7500 0.1900 1
O O5 2 0.2565 0.2500 0.1417 1
O O6 2 0.4168 0.7500 0.5139 1
] | 0.949 | 0.3055 |
MP | PbBr2 | data_[Pb4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2367]
_cell_length_b [4.7539]
_cell_length_c [10.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbBr2]
_chemical_formula_sum '[Pb4 Br8]'
_cell_volume [397.7362]
_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
[
Pb Pb0 4 0.2316 0.2500 0.4281 1
Br Br1 4 0.0067 0.2500 0.6533 1
Br Br2 4 0.1407 0.2500 0.0873 1
] | 3.027 | 0.5504 |
MP | MnPO4 | data_[Mn32P32O128]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.5706]
_cell_length_b [10.3923]
_cell_length_c [17.1529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MnPO4]
_chemical_formula_sum '[Mn32 P32 O128]'
_cell_volume [3073.2613]
_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
[
Mn Mn0 4 0.0716 0.1952 0.3726 1
Mn Mn1 4 0.1081 0.3414 0.8721 1
Mn Mn2 4 0.1632 0.1601 0.1212 1
Mn Mn3 4 0.1962 0.3100 0.6220 1
Mn Mn4 4 0.3201 0.0550 0.8717 1
Mn Mn5 4 0.3591 0.4126 0.3728 1
Mn Mn6 4 0.4149 0.4058 0.1220 1
Mn Mn7 4 0.4447 0.0590 0.6210 1
P P8 4 0.0147 0.0877 0.8106 1
P P9 4 0.0743 0.0934 0.5611 1
P P10 4 0.1019 0.4345 0.0605 1
P P11 4 0.2283 0.1982 0.3101 1
P P12 4 0.2625 0.3401 0.8084 1
P P13 4 0.3244 0.1563 0.0606 1
P P14 4 0.3534 0.3158 0.5599 1
P P15 4 0.4751 0.0546 0.8086 1
O O16 4 0.0051 0.3447 0.3740 1
O O17 4 0.0268 0.4941 0.5715 1
O O18 4 0.0361 0.4494 0.8037 1
O O19 4 0.0416 0.0531 0.3037 1
O O20 4 0.0762 0.0547 0.0730 1
O O21 4 0.0880 0.1736 0.8260 1
O O22 4 0.0913 0.3651 0.9797 1
O O23 4 0.0937 0.1313 0.4801 1
O O24 4 0.1246 0.3348 0.1286 1
O O25 4 0.1321 0.1595 0.6291 1
O O26 4 0.1543 0.2644 0.3278 1
O O27 4 0.1664 0.4630 0.5612 1
O O28 4 0.2091 0.3780 0.7295 1
O O29 4 0.2144 0.1288 0.2288 1
O O30 4 0.2192 0.3587 0.8787 1
O O31 4 0.2402 0.1120 0.0610 1
O O32 4 0.2579 0.0984 0.3760 1
O O33 4 0.2785 0.2457 0.5728 1
O O34 4 0.2878 0.3063 0.3054 1
O O35 4 0.2889 0.1985 0.8030 1
O O36 4 0.3278 0.3051 0.0716 1
O O37 4 0.3375 0.4235 0.8234 1
O O38 4 0.3404 0.3819 0.4775 1
O O39 4 0.3441 0.1160 0.9804 1
O O40 4 0.3783 0.4163 0.6261 1
O O41 4 0.3826 0.0926 0.1296 1
O O42 4 0.4030 0.0154 0.3281 1
O O43 4 0.4173 0.2124 0.5600 1
O O44 4 0.4554 0.1254 0.7273 1
O O45 4 0.4607 0.3770 0.2320 1
O O46 4 0.4704 0.3967 0.3805 1
O O47 4 0.4902 0.3586 0.0608 1
] | 0.365 | 0.1659 |
MP | Na5BrCl4 | data_[Na15Br3Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0740]
_cell_length_b [4.0740]
_cell_length_c [49.9126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na5BrCl4]
_chemical_formula_sum '[Na15 Br3 Cl12]'
_cell_volume [717.4258]
_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 6 0.0000 0.0000 0.2018 1
Na Na1 6 0.0000 0.0000 0.3998 1
Na Na2 3 0.0000 0.0000 0.0000 1
Br Br3 3 -0.0000 -0.0000 0.5000 1
Cl Cl4 6 0.0000 0.0000 0.0993 1
Cl Cl5 6 0.0000 0.0000 0.3000 1
] | 4.27 | 0.6339 |
MP | Ba2Sr(ZrSe3)3 | data_[Ba8Sr4Zr12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [15.0190]
_cell_length_b [4.0547]
_cell_length_c [27.3523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0559]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba2Sr(ZrSe3)3]
_chemical_formula_sum '[Ba8 Sr4 Zr12 Se36]'
_cell_volume [1665.6710]
_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 1 0.3237 0.5000 0.8559 1
Ba Ba1 1 0.3237 0.5000 0.5225 1
Ba Ba2 1 0.6741 0.0000 0.1442 1
Ba Ba3 1 0.6745 0.0000 0.4776 1
Ba Ba4 1 0.6746 0.0000 0.8109 1
Ba Ba5 1 0.8262 0.0000 0.3107 1
Ba Ba6 1 0.8262 0.0000 0.9776 1
Ba Ba7 1 0.8262 0.0000 0.6441 1
Sr Sr8 1 0.1760 0.5000 0.6877 1
Sr Sr9 1 0.1763 0.5000 0.0217 1
Sr Sr10 1 0.1771 0.5000 0.3538 1
Sr Sr11 1 0.3226 0.5000 0.1879 1
Zr Zr12 1 0.0597 0.0000 0.8888 1
Zr Zr13 1 0.0597 0.0000 0.5555 1
Zr Zr14 1 0.0616 0.0000 0.2218 1
Zr Zr15 1 0.4382 0.0000 0.0553 1
Zr Zr16 1 0.4387 0.0000 0.7210 1
Zr Zr17 1 0.4389 0.0000 0.3875 1
Zr Zr18 1 0.5564 0.5000 0.2779 1
Zr Zr19 1 0.5588 0.5000 0.9457 1
Zr Zr20 1 0.5588 0.5000 0.6123 1
Zr Zr21 1 0.9430 0.5000 0.7778 1
Zr Zr22 1 0.9430 0.5000 0.4444 1
Zr Zr23 1 0.9436 0.5000 0.1113 1
Se Se24 1 0.0116 0.0000 0.7220 1
Se Se25 1 0.0118 0.0000 0.3886 1
Se Se26 1 0.0118 0.0000 0.0553 1
Se Se27 1 0.1069 0.5000 0.4923 1
Se Se28 1 0.1070 0.5000 0.8256 1
Se Se29 1 0.1084 0.5000 0.1589 1
Se Se30 1 0.2129 0.0000 0.9338 1
Se Se31 1 0.2130 0.0000 0.6002 1
Se Se32 1 0.2184 0.0000 0.2629 1
Se Se33 1 0.2797 0.0000 0.4254 1
Se Se34 1 0.2800 0.0000 0.7589 1
Se Se35 1 0.2819 0.0000 0.0965 1
Se Se36 1 0.3919 0.5000 0.9919 1
Se Se37 1 0.3922 0.5000 0.3250 1
Se Se38 1 0.3924 0.5000 0.6580 1
Se Se39 1 0.4879 0.0000 0.2217 1
Se Se40 1 0.4938 0.0000 0.8891 1
Se Se41 1 0.4939 0.0000 0.5557 1
Se Se42 1 0.5028 0.5000 0.1119 1
Se Se43 1 0.5044 0.5000 0.7775 1
Se Se44 1 0.5046 0.5000 0.4442 1
Se Se45 1 0.6049 0.0000 0.3412 1
Se Se46 1 0.6053 0.0000 0.0089 1
Se Se47 1 0.6056 0.0000 0.6753 1
Se Se48 1 0.7131 0.5000 0.2375 1
Se Se49 1 0.7142 0.5000 0.9042 1
Se Se50 1 0.7143 0.5000 0.5709 1
Se Se51 1 0.7865 0.5000 0.7375 1
Se Se52 1 0.7865 0.5000 0.4041 1
Se Se53 1 0.7869 0.5000 0.0709 1
Se Se54 1 0.8947 0.0000 0.8414 1
Se Se55 1 0.8948 0.0000 0.5081 1
Se Se56 1 0.8954 0.0000 0.1748 1
Se Se57 1 0.9958 0.5000 0.6121 1
Se Se58 1 0.9959 0.5000 0.9454 1
Se Se59 1 0.9970 0.5000 0.2787 1
] | 0.338 | 0.1573 |
MP | Ce2Si2O7 | data_[Ce16Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.8715]
_cell_length_b [6.8715]
_cell_length_c [24.9439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Ce2Si2O7]
_chemical_formula_sum '[Ce16 Si16 O56]'
_cell_volume [1177.8009]
_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
[
Ce Ce0 4 0.0839 0.3381 0.2519 1
Ce Ce1 4 0.1162 0.7720 0.1416 1
Ce Ce2 4 0.1712 0.4822 0.8988 1
Ce Ce3 4 0.2325 0.7019 0.5010 1
Si Si4 4 0.0102 0.2969 0.1221 1
Si Si5 4 0.1486 0.2333 0.5167 1
Si Si6 4 0.2617 0.3770 0.0217 1
Si Si7 4 0.3014 0.5939 0.3647 1
O O8 4 0.0250 0.5394 0.6685 1
O O9 4 0.0428 0.8438 0.0485 1
O O10 4 0.0524 0.7254 0.2420 1
O O11 4 0.1115 0.3842 0.4666 1
O O12 4 0.1236 0.4291 0.0747 1
O O13 4 0.1260 0.2448 0.9810 1
O O14 4 0.1309 0.8477 0.8985 1
O O15 4 0.1359 0.4302 0.3462 1
O O16 4 0.1883 0.7486 0.4042 1
O O17 4 0.1892 0.7841 0.5955 1
O O18 4 0.2366 0.5560 0.7896 1
O O19 4 0.2876 0.3661 0.5583 1
O O20 4 0.3279 0.5735 0.9907 1
O O21 4 0.4806 0.5159 0.1402 1
] | 0.049 | 0.0371 |
MP | CaF2 | data_[Ca4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0135]
_cell_length_b [3.6428]
_cell_length_c [7.0807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaF2]
_chemical_formula_sum '[Ca4 F8]'
_cell_volume [155.1090]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2485 0.7500 0.6055 1
F F1 4 0.0153 0.7500 0.3394 1
F F2 4 0.1414 0.7500 0.9223 1
] | 7.468 | 0.7748 |
MP | Cs2RhAuF6 | data_[Cs8Rh4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0446]
_cell_length_b [9.0446]
_cell_length_c [9.0446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RhAuF6]
_chemical_formula_sum '[Cs8 Rh4 Au4 F24]'
_cell_volume [739.8990]
_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
Rh Rh1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2265 1
] | 0.601 | 0.231 |
MP | Li4MnO3F | data_[Li16Mn4O12F4]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.2455]
_cell_length_b [7.0634]
_cell_length_c [6.4598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li4MnO3F]
_chemical_formula_sum '[Li16 Mn4 O12 F4]'
_cell_volume [376.2285]
_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 0.1533 0.2275 0.2395 1
Li Li1 8 0.1611 0.4918 0.9974 1
Mn Mn2 4 0.0000 0.1321 0.7786 1
O O3 8 0.2142 0.0446 0.7522 1
O O4 4 0.0000 0.2835 0.0127 1
F F5 4 0.0000 0.2900 0.4805 1
] | 1.1 | 0.3325 |
MP | Ta9PO25 | data_[Ta18P2O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [15.7373]
_cell_length_b [15.7373]
_cell_length_c [3.8795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ta9PO25]
_chemical_formula_sum '[Ta18 P2 O50]'
_cell_volume [960.8054]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1058 0.7792 0.0006 1
Ta Ta1 8 0.1162 0.3280 0.0041 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
P P3 2 0.0000 0.5000 0.7500 1
O O4 8 0.0096 0.2806 0.0040 1
O O5 8 0.0515 0.8834 0.9979 1
O O6 8 0.0524 0.5642 0.5323 1
O O7 8 0.1131 0.7466 0.5015 1
O O8 8 0.1455 0.3438 0.4967 1
O O9 8 0.1744 0.2188 0.9974 1
O O10 2 0.0000 0.0000 0.5000 1
] | 2.711 | 0.5244 |
MP | B(HO)3 | data_[B4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8811]
_cell_length_b [6.9660]
_cell_length_c [6.9720]
_cell_angle_alpha [60.0622]
_cell_angle_beta [77.0063]
_cell_angle_gamma [79.5118]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B(HO)3]
_chemical_formula_sum '[B4 H12 O12]'
_cell_volume [281.2176]
_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
[
B B0 2 0.2432 0.4474 0.2424 1
B B1 2 0.2564 0.7793 0.5738 1
H H2 2 0.2423 0.7551 0.9762 1
H H3 2 0.2463 0.4058 0.5500 1
H H4 2 0.2485 0.4720 0.8421 1
H H5 2 0.2512 0.8202 0.2673 1
H H6 2 0.2552 0.1793 0.1992 1
H H7 2 0.2553 0.0459 0.6159 1
O O8 2 0.2359 0.6756 0.1433 1
O O9 2 0.2465 0.3199 0.4694 1
O O10 2 0.2486 0.3461 0.1145 1
O O11 2 0.2503 0.5520 0.6756 1
O O12 2 0.2581 0.8793 0.7010 1
O O13 2 0.2595 0.9055 0.3460 1
] | 6.057 | 0.7215 |
MP | BaH2Se(S2O3)2 | data_[Ba4H8Se4S16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2743]
_cell_length_b [10.3296]
_cell_length_c [23.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH2Se(S2O3)2]
_chemical_formula_sum '[Ba4 H8 Se4 S16 O24]'
_cell_volume [1258.5564]
_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 0.2137 0.2500 0.5461 1
H H1 4 0.1736 0.7500 0.1667 1
H H2 4 0.2332 0.2500 0.0141 1
Se Se3 4 0.0459 0.2500 0.1778 1
S S4 8 0.1896 0.5112 0.9107 1
S S5 8 0.2080 0.5808 0.8233 1
O O6 8 0.0801 0.5090 0.0756 1
O O7 8 0.1704 0.6118 0.4042 1
O O8 8 0.1863 0.1047 0.4488 1
] | 2.437 | 0.4997 |
MP | Cs2LaCuCl6 | data_[Cs8La4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7603]
_cell_length_b [10.7603]
_cell_length_c [10.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LaCuCl6]
_chemical_formula_sum '[Cs8 La4 Cu4 Cl24]'
_cell_volume [1245.8642]
_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
La La1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2589 1
] | 2.181 | 0.4745 |
MP | LiBeSb | data_[Li2Be2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.1724]
_cell_length_b [4.1724]
_cell_length_c [6.7808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiBeSb]
_chemical_formula_sum '[Li2 Be2 Sb2]'
_cell_volume [102.2323]
_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 0.1526 1
Be Be1 2 0.3333 0.6667 0.0072 1
Sb Sb2 2 0.3333 0.6667 0.3902 1
] | 0.873 | 0.2908 |
MP | Ag2PSe3 | data_[Ag16P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.6313]
_cell_length_b [11.7556]
_cell_length_c [14.7013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ag2PSe3]
_chemical_formula_sum '[Ag16 P8 Se24]'
_cell_volume [1146.0304]
_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
[
Ag Ag0 4 0.0357 0.6954 0.6071 1
Ag Ag1 4 0.0754 0.8841 0.1247 1
Ag Ag2 4 0.0833 0.1390 0.1122 1
Ag Ag3 4 0.2199 0.7867 0.8711 1
P P4 4 0.0626 0.5050 0.9557 1
P P5 4 0.1075 0.4693 0.8006 1
Se Se6 4 0.0909 0.1764 0.5370 1
Se Se7 4 0.1190 0.8628 0.4861 1
Se Se8 4 0.1356 0.4865 0.5191 1
Se Se9 4 0.1972 0.9703 0.7610 1
Se Se10 4 0.2076 0.3845 0.2461 1
Se Se11 4 0.2406 0.6989 0.2901 1
] | 1.187 | 0.347 |
MP | MnTl2SnTe4 | data_[Mn2Tl4Sn2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.6794]
_cell_length_b [8.6794]
_cell_length_c [7.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [MnTl2SnTe4]
_chemical_formula_sum '[Mn2 Tl4 Sn2 Te8]'
_cell_volume [534.9269]
_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
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.5000 0.0000 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.1760 0.1760 0.7463 1
] | 0.31 | 0.1481 |
MP | Mn3Fe2(SiO4)3 | data_[Mn24Fe16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [Ia-3d]
_cell_length_a [11.9658]
_cell_length_b [11.9658]
_cell_length_c [11.9658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mn3Fe2(SiO4)3]
_chemical_formula_sum '[Mn24 Fe16 Si24 O96]'
_cell_volume [1713.2565]
_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 24 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0362 0.0516 0.6569 1
] | 2.364 | 0.4927 |
MP | ReTeSeCl4 | data_[Re8Te8Se8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.1632]
_cell_length_b [11.1632]
_cell_length_c [13.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [ReTeSeCl4]
_chemical_formula_sum '[Re8 Te8 Se8 Cl32]'
_cell_volume [1724.4538]
_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
[
Re Re0 8 0.0319 0.3809 0.1772 1
Te Te1 8 0.2025 0.2125 0.1195 1
Se Se2 8 0.0465 0.3253 0.3481 1
Cl Cl3 8 0.0453 0.8270 0.1568 1
Cl Cl4 8 0.0563 0.3543 0.9988 1
Cl Cl5 8 0.1152 0.7188 0.7417 1
Cl Cl6 8 0.1181 0.1813 0.5775 1
] | 2.307 | 0.4872 |
MP | Na2Ti3Mn(Si2O11)2 | data_[Na2Ti3Mn1Si4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
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 [P1]
_cell_length_a [5.6972]
_cell_length_b [7.0108]
_cell_length_c [12.2243]
_cell_angle_alpha [86.6151]
_cell_angle_beta [78.1190]
_cell_angle_gamma [85.3365]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ti3Mn(Si2O11)2]
_chemical_formula_sum '[Na2 Ti3 Mn1 Si4 O22]'
_cell_volume [475.7667]
_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
[
Na Na0 1 0.3123 0.7087 0.2864 1
Na Na1 1 0.7923 0.4649 0.2757 1
Ti Ti2 1 0.3239 0.9265 0.5221 1
Ti Ti3 1 0.3319 0.1904 0.2626 1
Ti Ti4 1 0.7808 0.8462 0.0094 1
Mn Mn5 1 0.8075 0.9772 0.2805 1
Si Si6 1 0.0489 0.2917 0.4634 1
Si Si7 1 0.1670 0.5379 0.0646 1
Si Si8 1 0.2637 0.9496 0.0588 1
Si Si9 1 0.8530 0.6989 0.4967 1
O O10 1 0.0537 0.9899 0.9896 1
O O11 1 0.0891 0.7609 0.5406 1
O O12 1 0.1610 0.1616 0.5592 1
O O13 1 0.1787 0.9955 0.1927 1
O O14 1 0.2017 0.3769 0.1557 1
O O15 1 0.2794 0.3829 0.3729 1
O O16 1 0.3399 0.7078 0.0663 1
O O17 1 0.3809 0.3602 0.8475 1
O O18 1 0.4073 0.0930 0.7523 1
O O19 1 0.4286 0.9723 0.3727 1
O O20 1 0.5216 0.0314 0.0066 1
O O21 1 0.5852 0.3862 0.7935 1
O O22 1 0.5997 0.8040 0.5610 1
O O23 1 0.6089 0.1391 0.7062 1
O O24 1 0.6443 0.1997 0.2154 1
O O25 1 0.6809 0.7338 0.8748 1
O O26 1 0.7454 0.8166 0.1689 1
O O27 1 0.8515 0.4628 0.5152 1
O O28 1 0.8682 0.8338 0.8333 1
O O29 1 0.8967 0.7428 0.3608 1
O O30 1 0.9456 0.5708 0.0072 1
O O31 1 0.9474 0.1648 0.3755 1
] | 0.817 | 0.2795 |
MP | CrCuS2 | data_[Cr3Cu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5230]
_cell_length_b [3.5230]
_cell_length_c [18.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CrCuS2]
_chemical_formula_sum '[Cr3 Cu3 S6]'
_cell_volume [197.3499]
_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
[
Cr Cr0 3 0.0000 0.0000 0.0006 1
Cu Cu1 3 0.0000 0.0000 0.8541 1
S S2 3 0.0000 0.0000 0.2551 1
S S3 3 0.0000 0.0000 0.7339 1
] | 0.22 | 0.116 |
MP | Nd4Te3N2 | data_[Nd16Te12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4304]
_cell_length_b [11.7803]
_cell_length_c [11.4320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd4Te3N2]
_chemical_formula_sum '[Nd16 Te12 N8]'
_cell_volume [1000.6622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1452 0.0494 0.3904 1
Nd Nd1 4 0.0905 0.2500 0.6588 1
Nd Nd2 4 0.2305 0.2500 0.0315 1
Te Te3 8 0.0655 0.5792 0.1357 1
Te Te4 4 0.0829 0.7500 0.7746 1
N N5 8 0.0529 0.6219 0.4676 1
] | 0.914 | 0.2988 |
MP | AuClO2 | data_[Au4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.3388]
_cell_length_b [11.1924]
_cell_length_c [4.1268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [AuClO2]
_chemical_formula_sum '[Au4 Cl4 O8]'
_cell_volume [338.9689]
_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
[
Au Au0 4 0.2324 0.5000 0.5000 1
Cl Cl1 4 0.0000 0.3747 0.2500 1
O O2 8 0.0879 0.1002 0.7145 1
] | 0.9 | 0.2961 |
MP | AsCl2F3 | data_[As4Cl8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [8.9453]
_cell_length_b [8.9453]
_cell_length_c [6.4301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [AsCl2F3]
_chemical_formula_sum '[As4 Cl8 F12]'
_cell_volume [514.5321]
_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
[
As As0 2 0.0000 0.0000 0.0000 1
As As1 2 0.0000 0.5000 0.3248 1
Cl Cl2 8 0.0367 0.8140 0.8087 1
F F3 8 0.0684 0.6867 0.3268 1
F F4 2 0.0000 0.5000 0.0503 1
F F5 2 0.0000 0.5000 0.6025 1
] | 2.887 | 0.5391 |
MP | Ba2YI7 | data_[Ba16Y8I56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.7202]
_cell_length_b [14.5912]
_cell_length_c [13.5905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2YI7]
_chemical_formula_sum '[Ba16 Y8 I56]'
_cell_volume [3653.8315]
_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 8 0.0763 0.1805 0.0473 1
Ba Ba1 8 0.1194 0.4400 0.4775 1
Y Y2 8 0.1720 0.1591 0.6715 1
I I3 8 0.0649 0.0281 0.6784 1
I I4 8 0.0658 0.4172 0.1634 1
I I5 8 0.0728 0.2004 0.4150 1
I I6 8 0.0768 0.3032 0.6936 1
I I7 8 0.2102 0.3422 0.0687 1
I I8 8 0.2237 0.0021 0.0984 1
I I9 8 0.2298 0.1944 0.3390 1
] | 2.9 | 0.5402 |
MP | K4Li5Mn2O8 | data_[K8Li10Mn4O16]
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
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5554]
_cell_length_b [8.9226]
_cell_length_c [10.9518]
_cell_angle_alpha [90.9050]
_cell_angle_beta [100.0147]
_cell_angle_gamma [90.0591]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4Li5Mn2O8]
_chemical_formula_sum '[K8 Li10 Mn4 O16]'
_cell_volume [534.5238]
_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 1 0.0660 0.0363 0.8159 1
K K1 1 0.1657 0.2323 0.3718 1
K K2 1 0.2896 0.4688 0.6480 1
K K3 1 0.3752 0.7597 0.1573 1
K K4 1 0.5968 0.2380 0.8533 1
K K5 1 0.6694 0.4925 0.3701 1
K K6 1 0.8339 0.7615 0.6358 1
K K7 1 0.9252 0.0097 0.1512 1
Li Li8 1 0.0894 0.5181 0.2015 1
Li Li9 1 0.2209 0.0147 0.5648 1
Li Li10 1 0.3139 0.5272 0.9337 1
Li Li11 1 0.4076 0.7623 0.7989 1
Li Li12 1 0.4691 0.9766 0.9944 1
Li Li13 1 0.5893 0.2423 0.1975 1
Li Li14 1 0.6897 0.4860 0.0742 1
Li Li15 1 0.7708 0.9832 0.4232 1
Li Li16 1 0.8997 0.4719 0.8009 1
Li Li17 1 0.9013 0.7465 0.3053 1
Mn Mn18 1 0.1594 0.3005 0.0502 1
Mn Mn19 1 0.3183 0.7727 0.4470 1
Mn Mn20 1 0.7007 0.2194 0.5550 1
Mn Mn21 1 0.8456 0.7124 0.9532 1
O O22 1 0.1026 0.9180 0.3858 1
O O23 1 0.1065 0.6952 0.8594 1
O O24 1 0.1521 0.3308 0.8820 1
O O25 1 0.1804 0.6013 0.3703 1
O O26 1 0.3246 0.8030 0.6123 1
O O27 1 0.3314 0.1055 0.0851 1
O O28 1 0.3665 0.4641 0.1193 1
O O29 1 0.4155 0.1944 0.6066 1
O O30 1 0.6057 0.7830 0.3883 1
O O31 1 0.6452 0.5429 0.8919 1
O O32 1 0.6664 0.1947 0.3819 1
O O33 1 0.6767 0.9030 0.9037 1
O O34 1 0.7833 0.4056 0.6238 1
O O35 1 0.8493 0.6927 0.1288 1
O O36 1 0.8919 0.0597 0.5892 1
O O37 1 0.9033 0.3206 0.1505 1
] | 0.559 | 0.2205 |
MP | Ag4Se(IO2)2 | data_[Ag16Se4I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5266]
_cell_length_b [13.2416]
_cell_length_c [7.2818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ag4Se(IO2)2]
_chemical_formula_sum '[Ag16 Se4 I8 O16]'
_cell_volume [918.5838]
_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 0.0188 0.0160 0.0383 1
Ag Ag1 4 0.0419 0.7587 0.8669 1
Ag Ag2 4 0.1247 0.4172 0.7838 1
Ag Ag3 4 0.2364 0.1930 0.9324 1
Se Se4 4 0.1834 0.4291 0.2816 1
I I5 4 0.0431 0.8144 0.2735 1
I I6 4 0.2336 0.1111 0.2988 1
O O7 4 0.1228 0.3655 0.0985 1
O O8 4 0.1244 0.3677 0.4698 1
O O9 4 0.1337 0.5506 0.2805 1
O O10 4 0.1357 0.9245 0.7850 1
] | 1.275 | 0.3609 |
MP | SbS2NCl6 | data_[Sb2S4N2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.2752]
_cell_length_b [8.1901]
_cell_length_c [9.8064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [SbS2NCl6]
_chemical_formula_sum '[Sb2 S4 N2 Cl12]'
_cell_volume [584.3086]
_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 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.1827 0.5000 1
N N2 2 0.0000 0.0000 0.5000 1
Cl Cl3 8 0.2369 0.0000 0.1732 1
Cl Cl4 4 0.0000 0.2936 0.0000 1
] | 1.665 | 0.4155 |
MP | RbBaPO4 | data_[Rb4Ba4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9499]
_cell_length_b [5.8059]
_cell_length_c [10.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbBaPO4]
_chemical_formula_sum '[Rb4 Ba4 P4 O16]'
_cell_volume [473.6637]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1563 0.7500 0.5843 1
Ba Ba1 4 0.0008 0.2500 0.8083 1
P P2 4 0.2297 0.7500 0.9142 1
O O3 8 0.2090 0.0289 0.3415 1
O O4 4 0.0333 0.7500 0.9185 1
O O5 4 0.1997 0.2500 0.5569 1
] | 4.996 | 0.6729 |
MP | NaSmCu2F8 | data_[Na2Sm2Cu4F16]
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
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [5.4956]
_cell_length_b [5.4956]
_cell_length_c [10.4730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [NaSmCu2F8]
_chemical_formula_sum '[Na2 Sm2 Cu4 F16]'
_cell_volume [316.3005]
_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 0.0000 0.0000 0.5000 1
Sm Sm1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.5000 0.2500 1
F F3 16 0.1686 0.6864 0.8770 1
] | 0.774 | 0.2705 |
MP | DyTlS2 | data_[Dy3Tl3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0339]
_cell_length_b [4.0339]
_cell_length_c [22.5956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyTlS2]
_chemical_formula_sum '[Dy3 Tl3 S6]'
_cell_volume [318.4211]
_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
[
Dy Dy0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2675 1
] | 1.528 | 0.3975 |
MP | Li2Cr3(P2O7)2 | data_[Li2Cr3P4O14]
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 [P-1]
_cell_length_a [6.0920]
_cell_length_b [6.6485]
_cell_length_c [7.4647]
_cell_angle_alpha [75.2707]
_cell_angle_beta [77.5414]
_cell_angle_gamma [71.6982]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr3(P2O7)2]
_chemical_formula_sum '[Li2 Cr3 P4 O14]'
_cell_volume [274.5586]
_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 0.3853 0.9731 0.3005 1
Cr Cr1 2 0.2195 0.4885 0.3303 1
Cr Cr2 1 0.0000 0.0000 0.0000 1
P P3 2 0.1746 0.7464 0.6674 1
P P4 2 0.3538 0.3206 0.9260 1
O O5 2 0.0018 0.0594 0.2623 1
O O6 2 0.0620 0.6440 0.5563 1
O O7 2 0.2128 0.5709 0.8639 1
O O8 2 0.2411 0.1731 0.8714 1
O O9 2 0.3439 0.2901 0.1372 1
O O10 2 0.3967 0.7114 0.1827 1
O O11 2 0.4056 0.7808 0.5607 1
] | 3.215 | 0.5647 |
MP | PRu5C16(O5F)3 | data_[P4Ru20C64O60F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
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 [10.1918]
_cell_length_b [21.4953]
_cell_length_c [15.3522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PRu5C16(O5F)3]
_chemical_formula_sum '[P4 Ru20 C64 O60 F12]'
_cell_volume [2621.7041]
_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
[
P P0 4 0.1345 0.1099 0.7459 1
Ru Ru1 4 0.0146 0.7054 0.8201 1
Ru Ru2 4 0.0906 0.0293 0.8299 1
Ru Ru3 4 0.1455 0.5787 0.9057 1
Ru Ru4 4 0.1457 0.6276 0.7324 1
Ru Ru5 4 0.2109 0.1592 0.9111 1
C C6 4 0.0525 0.0413 0.2165 1
C C7 4 0.0895 0.6360 0.5897 1
C C8 4 0.0999 0.7226 0.2957 1
C C9 4 0.1123 0.5759 0.0148 1
C C10 4 0.1546 0.0214 0.9747 1
C C11 4 0.1546 0.2381 0.9369 1
C C12 4 0.1569 0.7161 0.9773 1
C C13 4 0.1619 0.2496 0.1989 1
C C14 4 0.2235 0.0045 0.4406 1
C C15 4 0.2706 0.5215 0.3634 1
C C16 4 0.2982 0.5606 0.7811 1
C C17 4 0.3091 0.0944 0.7344 1
C C18 4 0.3186 0.6886 0.7992 1
C C19 4 0.3289 0.1334 0.0631 1
C C20 4 0.3666 0.6148 0.9998 1
C C21 4 0.4182 0.1857 0.9501 1
O O22 4 0.0700 0.6388 0.5064 1
O O23 4 0.0953 0.5768 0.0825 1
O O24 4 0.1302 0.0859 0.2362 1
O O25 4 0.1313 0.2146 0.4612 1
O O26 4 0.1469 0.6772 0.2828 1
O O27 4 0.1902 0.0105 0.0611 1
O O28 4 0.2371 0.7259 0.0724 1
O O29 4 0.2709 0.2221 0.2123 1
O O30 4 0.2770 0.0545 0.4687 1
O O31 4 0.3809 0.5533 0.3881 1
O O32 4 0.3971 0.5219 0.8088 1
O O33 4 0.4080 0.1225 0.1572 1
O O34 4 0.4326 0.7221 0.8380 1
O O35 4 0.4570 0.7034 0.5281 1
O O36 4 0.4987 0.1350 0.4393 1
F F37 4 0.2733 0.0431 0.6705 1
F F38 4 0.3304 0.1429 0.6873 1
F F39 4 0.4615 0.0835 0.8364 1
] | 1.689 | 0.4185 |
MP | Cs3Sc2Br9 | data_[Cs6Sc4Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.9374]
_cell_length_b [7.9374]
_cell_length_c [20.0187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Sc2Br9]
_chemical_formula_sum '[Cs6 Sc4 Br18]'
_cell_volume [1092.2419]
_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
[
Cs Cs0 4 0.3333 0.6667 0.0722 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Sc Sc2 4 0.3333 0.6667 0.6582 1
Br Br3 12 0.1732 0.3464 0.5924 1
Br Br4 6 0.0293 0.5146 0.7500 1
] | 3.032 | 0.5507 |
MP | Sr4CrN4 | data_[Sr16Cr4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8490]
_cell_length_b [5.2589]
_cell_length_c [11.6689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr4CrN4]
_chemical_formula_sum '[Sr16 Cr4 N16]'
_cell_volume [727.1249]
_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 0.0541 0.2500 0.6099 1
Sr Sr1 4 0.0908 0.7500 0.8139 1
Sr Sr2 4 0.1347 0.7500 0.1640 1
Sr Sr3 4 0.2237 0.2500 0.9750 1
Cr Cr4 4 0.1361 0.2500 0.3524 1
N N5 4 0.0032 0.7500 0.6097 1
N N6 4 0.0699 0.2500 0.8319 1
N N7 4 0.1732 0.2500 0.2085 1
N N8 4 0.2337 0.2500 0.4658 1
] | 0.984 | 0.312 |
MP | HoBO3 | data_[Ho4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.6185]
_cell_length_b [6.6975]
_cell_length_c [4.1064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [HoBO3]
_chemical_formula_sum '[Ho4 B4 O12]'
_cell_volume [237.0360]
_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
[
Ho Ho0 4 0.0000 0.0000 0.0537 1
B B1 4 0.2500 0.3712 0.1301 1
O O2 8 0.1030 0.3296 0.0036 1
O O3 4 0.2500 0.4652 0.4279 1
] | 4.546 | 0.6494 |
MP | H4Os3C10O9 | data_[H16Os12C40O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3833]
_cell_length_b [11.6001]
_cell_length_c [15.6240]
_cell_angle_alpha [68.6993]
_cell_angle_beta [84.3413]
_cell_angle_gamma [82.6257]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H4Os3C10O9]
_chemical_formula_sum '[H16 Os12 C40 O36]'
_cell_volume [1568.8701]
_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 2 0.0051 0.0249 0.2212 1
H H1 2 0.0686 0.9931 0.0463 1
Os Os2 2 0.0775 0.7718 0.9480 1
H H3 2 0.0860 0.2922 0.0686 1
H H4 2 0.1029 0.8217 0.8218 1
H H5 2 0.1556 0.1182 0.2132 1
Os Os6 2 0.2109 0.5893 0.6455 1
Os Os7 2 0.2271 0.1605 0.0926 1
H H8 2 0.2631 0.7276 0.6624 1
H H9 2 0.3284 0.5022 0.7407 1
H H10 2 0.4230 0.5913 0.4973 1
Os Os11 2 0.4328 0.7645 0.5925 1
H H12 2 0.4808 0.3496 0.3048 1
Os Os13 2 0.4878 0.5022 0.3154 1
C C14 2 0.0352 0.9549 0.6597 1
C C15 2 0.0433 0.7198 0.0782 1
C C16 2 0.0599 0.5912 0.7407 1
C C17 2 0.0610 0.0608 0.0806 1
C C18 2 0.0967 0.6886 0.5451 1
C C19 2 0.1221 0.8719 0.2679 1
C C20 2 0.1549 0.0627 0.7759 1
C C21 2 0.1604 0.4401 0.6366 1
C C22 2 0.1745 0.6135 0.9442 1
C C23 2 0.2489 0.8366 0.9573 1
C C24 2 0.2918 0.2198 0.9661 1
C C25 2 0.2975 0.4967 0.3701 1
C C26 2 0.3360 0.8820 0.4895 1
C C27 2 0.3435 0.2662 0.1241 1
C C28 2 0.3634 0.0167 0.1211 1
C C29 2 0.3885 0.1989 0.4765 1
C C30 2 0.4060 0.6040 0.5635 1
C C31 2 0.4289 0.5683 0.1884 1
C C32 2 0.4395 0.8749 0.6613 1
C C33 2 0.4967 0.3401 0.6757 1
O O34 2 0.0222 0.6930 0.1573 1
O O35 2 0.0316 0.7507 0.4824 1
O O36 2 0.0346 0.4066 0.2057 1
O O37 2 0.0570 0.9426 0.5890 1
O O38 2 0.1307 0.3492 0.6309 1
O O39 2 0.1822 0.4893 0.4054 1
O O40 2 0.1938 0.7780 0.2946 1
O O41 2 0.2338 0.5203 0.9420 1
O O42 2 0.2504 0.1147 0.7794 1
O O43 2 0.2796 0.9521 0.4253 1
O O44 2 0.2819 0.1744 0.5205 1
O O45 2 0.3257 0.2592 0.8883 1
O O46 2 0.3522 0.8780 0.9635 1
O O47 2 0.3922 0.6088 0.1135 1
O O48 2 0.4178 0.3271 0.1410 1
O O49 2 0.4397 0.9252 0.1386 1
O O50 2 0.4445 0.9385 0.7035 1
O O51 2 0.4859 0.2466 0.6668 1
] | 3.226 | 0.5655 |
MP | KUN3O11 | data_[K4U4N12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8138]
_cell_length_b [9.7856]
_cell_length_c [8.1506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KUN3O11]
_chemical_formula_sum '[K4 U4 N12 O44]'
_cell_volume [987.6892]
_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 0.2500 0.5000 1
U U1 4 0.0000 0.2386 0.7500 1
N N2 8 0.1597 0.0850 0.0649 1
N N3 4 0.0000 0.4617 0.2500 1
O O4 8 0.0705 0.4675 0.8828 1
O O5 8 0.0950 0.0260 0.9143 1
O O6 8 0.0955 0.2392 0.6555 1
O O7 8 0.1462 0.2153 0.0703 1
O O8 8 0.2289 0.0221 0.1937 1
O O9 4 0.0000 0.3363 0.2500 1
] | 2.326 | 0.489 |
MP | Ni2BiB(PO5)2 | data_[Ni4Bi2B2P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1108]
_cell_length_b [11.3591]
_cell_length_c [6.4013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ni2BiB(PO5)2]
_chemical_formula_sum '[Ni4 Bi2 B2 P4 O20]'
_cell_volume [355.3121]
_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
[
Ni Ni0 4 0.3492 0.6055 0.8352 1
Bi Bi1 2 0.2504 0.2500 0.4413 1
B B2 2 0.0600 0.2500 0.9869 1
P P3 4 0.2076 0.5645 0.2858 1
O O4 4 0.0314 0.1451 0.8447 1
O O5 4 0.0695 0.0513 0.3189 1
O O6 4 0.3551 0.6252 0.5077 1
O O7 4 0.4164 0.5488 0.1545 1
O O8 2 0.1258 0.7500 0.8743 1
O O9 2 0.3474 0.2500 0.1329 1
] | 3.548 | 0.5885 |
MP | RbNdTe4 | data_[Rb2Nd2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9680]
_cell_length_b [6.9680]
_cell_length_c [9.3286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [RbNdTe4]
_chemical_formula_sum '[Rb2 Nd2 Te8]'
_cell_volume [452.9283]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
Te Te2 8 0.1438 0.3562 0.2950 1
] | 0.172 | 0.0968 |
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