Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | CsAgSb4S7 | data_[Cs8Ag8Sb32S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.4625]
_cell_length_b [8.9806]
_cell_length_c [12.5395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsAgSb4S7]
_chemical_formula_sum '[Cs8 Ag8 Sb32 S56]'
_cell_volume [2956.3963]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3355 0.7500 1
Cs Cs1 4 0.2500 0.2500 0.5000 1
Ag Ag2 8 0.2421 0.3986 0.8129 1
Sb Sb3 8 0.0732 0.0539 0.0763 1
Sb Sb4 8 0.0796 0.2929 0.3746 1
Sb Sb5 8 0.1415 0.4143 0.0614 1
Sb Sb6 8 0.1478 0.1030 0.8238 1
S S7 8 0.0387 0.0270 0.3901 1
S S8 8 0.0505 0.3219 0.0484 1
S S9 8 0.1097 0.3063 0.5677 1
S S10 8 0.1486 0.4480 0.8695 1
S S11 8 0.1510 0.1786 0.2940 1
S S12 8 0.1642 0.0975 0.0260 1
S S13 8 0.2385 0.1148 0.8040 1
] | 1.456 | 0.002 | 0.3875 | 0.0042 |
MP | TmPS | data_[Tm8P8S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2964]
_cell_length_b [5.2494]
_cell_length_c [16.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmPS]
_chemical_formula_sum '[Tm8 P8 S8]'
_cell_volume [459.6845]
_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
[
Tm Tm0 4 0.0149 0.2500 0.3538 1
Tm Tm1 4 0.0160 0.7500 0.1376 1
P P2 8 0.2083 0.5331 0.5027 1
S S3 4 0.0113 0.2500 0.1839 1
S S4 4 0.0153 0.7500 0.3107 1
] | 0.158 | 0.0 | 0.0909 | 0.0 |
MP | Gd2Mn(GeO3)4 | data_[Gd8Mn4Ge16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [14.2072]
_cell_length_b [14.3769]
_cell_length_c [5.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Gd2Mn(GeO3)4]
_chemical_formula_sum '[Gd8 Mn4 Ge16 O48]'
_cell_volume [1032.6920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2500 0.0000 0.5000 1
Gd Gd1 4 0.2500 0.2500 0.5000 1
Mn Mn2 4 0.0000 0.0000 0.5000 1
Ge Ge3 16 0.1113 0.1348 0.9943 1
O O4 16 0.1142 0.0542 0.7380 1
O O5 16 0.1952 0.3672 0.2479 1
O O6 8 0.0000 0.1311 0.1680 1
O O7 8 0.1217 0.2500 0.8334 1
] | 2.081 | 0.002 | 0.464 | 0.0042 |
MP | Li2Ti(PO3)5 | data_[Li4Ti2P10O30]
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
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 [5.2055]
_cell_length_b [13.4909]
_cell_length_c [8.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Ti(PO3)5]
_chemical_formula_sum '[Li4 Ti2 P10 O30]'
_cell_volume [610.0785]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0663 0.1134 0.1038 1
Ti Ti1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0001 0.6411 0.4842 1
P P3 4 0.3436 0.0764 0.8161 1
P P4 2 0.4555 0.7500 0.9878 1
O O5 4 0.1414 0.0739 0.4242 1
O O6 4 0.1415 0.1447 0.6927 1
O O7 4 0.1936 0.0319 0.9246 1
O O8 4 0.2910 0.6258 0.4968 1
O O9 4 0.4453 0.6575 0.1056 1
O O10 4 0.4908 0.0091 0.7278 1
O O11 2 0.0449 0.2500 0.4588 1
O O12 2 0.1947 0.7500 0.8774 1
O O13 2 0.2858 0.2500 0.0609 1
] | 0.26 | 0.055 | 0.1308 | 0.0585 |
MP | TiSnPd | data_[Ti4Sn4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2148]
_cell_length_b [6.2148]
_cell_length_c [6.2148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiSnPd]
_chemical_formula_sum '[Ti4 Sn4 Pd4]'
_cell_volume [240.0333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2500 0.2500 0.7500 1
Sn Sn1 4 0.2500 0.2500 0.2500 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
] | 0.204 | 0.0 | 0.1098 | 0.0 |
MP | K3InCl6 | data_[K12In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0033]
_cell_length_b [11.0033]
_cell_length_c [11.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3InCl6]
_chemical_formula_sum '[K12 In4 Cl24]'
_cell_volume [1332.2157]
_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 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2305 1
] | 3.645 | 0.065 | 0.595 | 0.0667 |
MP | Y2Al3Ga3(BO3)8 | data_[Y2Al3Ga3B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9841]
_cell_length_b [6.0000]
_cell_length_c [11.3040]
_cell_angle_alpha [98.2333]
_cell_angle_beta [98.0532]
_cell_angle_gamma [104.1277]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2Al3Ga3(BO3)8]
_chemical_formula_sum '[Y2 Al3 Ga3 B8 O24]'
_cell_volume [382.9997]
_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
[
Y Y0 1 0.4998 0.5000 0.5000 1
Y Y1 1 0.9999 0.9997 0.9999 1
Al Al2 1 0.3308 0.7758 0.7780 1
Al Al3 1 0.4463 0.5540 0.9991 1
Al Al4 1 0.8297 0.2765 0.2762 1
Ga Ga5 1 0.2236 0.6710 0.2233 1
Ga Ga6 1 0.7228 0.1723 0.7252 1
Ga Ga7 1 0.9482 0.0518 0.4989 1
B B8 1 0.0285 0.5817 0.5281 1
B B9 1 0.2518 0.2517 0.7525 1
B B10 1 0.3061 0.1962 0.2500 1
B B11 1 0.4185 0.9725 0.4726 1
B B12 1 0.5276 0.0837 0.0277 1
B B13 1 0.7489 0.7489 0.2479 1
B B14 1 0.8059 0.6960 0.7503 1
B B15 1 0.9170 0.4736 0.9732 1
O O16 1 0.0320 0.7851 0.8134 1
O O17 1 0.0331 0.1800 0.6781 1
O O18 1 0.1409 0.5474 0.0423 1
O O19 1 0.1540 0.3375 0.2519 1
O O20 1 0.2137 0.9731 0.1827 1
O O21 1 0.2356 0.6365 0.6103 1
O O22 1 0.2756 0.1189 0.4841 1
O O23 1 0.3268 0.4734 0.8250 1
O O24 1 0.3647 0.7609 0.3951 1
O O25 1 0.3875 0.2337 0.0131 1
O O26 1 0.3914 0.0977 0.7525 1
O O27 1 0.4539 0.8622 0.9541 1
O O28 1 0.5318 0.6745 0.1716 1
O O29 1 0.5323 0.2858 0.3130 1
O O30 1 0.6373 0.0456 0.5458 1
O O31 1 0.6537 0.8371 0.7529 1
O O32 1 0.7130 0.4728 0.6831 1
O O33 1 0.7358 0.1375 0.1097 1
O O34 1 0.7677 0.6132 0.9861 1
O O35 1 0.8212 0.9720 0.3184 1
O O36 1 0.8642 0.2606 0.8959 1
O O37 1 0.8818 0.7256 0.5152 1
O O38 1 0.8913 0.5979 0.2523 1
O O39 1 0.9555 0.3656 0.4507 1
] | 5.099 | 0.005 | 0.678 | 0.0088 |
MP | NaLi9Fe10(SiO3)20 | data_[Na2Li18Fe20Si40O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.8415]
_cell_length_b [8.7801]
_cell_length_c [15.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaLi9Fe10(SiO3)20]
_chemical_formula_sum '[Na2 Li18 Fe20 Si40 O120]'
_cell_volume [2172.9031]
_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 0.1390 0.5000 1
Li Li1 4 0.0999 0.5864 0.4000 1
Li Li2 4 0.1000 0.6138 0.9000 1
Li Li3 4 0.1998 0.1138 0.2999 1
Li Li4 4 0.2000 0.0862 0.8000 1
Li Li5 2 0.0000 0.0862 0.0000 1
Fe Fe6 4 0.1001 0.2487 0.9004 1
Fe Fe7 4 0.1001 0.9499 0.3995 1
Fe Fe8 4 0.2001 0.4514 0.8003 1
Fe Fe9 4 0.2002 0.7486 0.2999 1
Fe Fe10 2 0.0000 0.4513 0.0000 1
Fe Fe11 2 0.0000 0.7488 0.5000 1
Si Si12 4 0.0255 0.9400 0.1793 1
Si Si13 4 0.0256 0.2603 0.6816 1
Si Si14 4 0.0747 0.7601 0.7209 1
Si Si15 4 0.0748 0.4406 0.2204 1
Si Si16 4 0.1254 0.7600 0.0793 1
Si Si17 4 0.1256 0.4403 0.5799 1
Si Si18 4 0.1746 0.2600 0.1207 1
Si Si19 4 0.1755 0.9381 0.6210 1
Si Si20 4 0.2251 0.2596 0.4792 1
Si Si21 4 0.2254 0.9400 0.9793 1
O O22 4 0.0052 0.1074 0.8622 1
O O23 4 0.0054 0.0916 0.3561 1
O O24 4 0.0100 0.7632 0.3736 1
O O25 4 0.0101 0.4366 0.8739 1
O O26 4 0.0476 0.8512 0.0979 1
O O27 4 0.0480 0.3495 0.5999 1
O O28 4 0.0523 0.8485 0.8023 1
O O29 4 0.0525 0.3528 0.3018 1
O O30 4 0.0898 0.2635 0.0262 1
O O31 4 0.0920 0.9290 0.5257 1
O O32 4 0.0947 0.6064 0.5377 1
O O33 4 0.0948 0.5927 0.0379 1
O O34 4 0.1053 0.5926 0.7622 1
O O35 4 0.1054 0.6076 0.2620 1
O O36 4 0.1106 0.9357 0.2735 1
O O37 4 0.1110 0.2645 0.7750 1
O O38 4 0.1471 0.3498 0.4984 1
O O39 4 0.1477 0.8488 0.9980 1
O O40 4 0.1524 0.3488 0.2020 1
O O41 4 0.1527 0.8509 0.7025 1
O O42 4 0.1898 0.4367 0.9263 1
O O43 4 0.1902 0.7633 0.4262 1
O O44 4 0.1946 0.0922 0.4381 1
O O45 4 0.1948 0.1072 0.9379 1
O O46 4 0.2047 0.1067 0.6615 1
O O47 4 0.2052 0.0927 0.1621 1
O O48 4 0.2102 0.7633 0.1738 1
O O49 4 0.2105 0.4365 0.6741 1
O O50 4 0.2459 0.3484 0.3970 1
O O51 4 0.2477 0.8511 0.8980 1
] | 2.725 | 0.011 | 0.5256 | 0.0164 |
MP | CsAg3Te2 | data_[Cs4Ag12Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8279]
_cell_length_b [4.6909]
_cell_length_c [9.6415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsAg3Te2]
_chemical_formula_sum '[Cs4 Ag12 Te8]'
_cell_volume [747.8139]
_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 0.1368 0.0000 0.0490 1
Ag Ag1 4 0.0615 0.0000 0.4099 1
Ag Ag2 4 0.0889 0.5000 0.6241 1
Ag Ag3 4 0.1882 0.5000 0.4441 1
Te Te4 4 0.0208 0.5000 0.2331 1
Te Te5 4 0.1966 0.0000 0.6867 1
] | 0.403 | 0.0 | 0.1775 | 0.0 |
MP | Mg2VBiO6 | data_[Mg8V4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.0147]
_cell_length_b [12.6162]
_cell_length_c [5.5201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Mg2VBiO6]
_chemical_formula_sum '[Mg8 V4 Bi4 O24]'
_cell_volume [558.1616]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1921 0.4096 0.2500 1
V V1 4 0.0000 0.3013 0.7500 1
Bi Bi2 4 0.0000 0.0895 0.2500 1
O O3 8 0.0000 0.3822 0.0106 1
O O4 8 0.1714 0.0000 0.0000 1
O O5 8 0.1749 0.2230 0.7500 1
] | 3.188 | 0.008 | 0.5627 | 0.0128 |
MP | LiSiBiO4 | data_[Li4Si4Bi4O16]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.8512]
_cell_length_b [8.6570]
_cell_length_c [5.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiSiBiO4]
_chemical_formula_sum '[Li4 Si4 Bi4 O16]'
_cell_volume [356.8112]
_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 0.2208 0.9185 0.4747 1
Si Si1 4 0.2365 0.0792 0.9863 1
Bi Bi2 4 0.0246 0.7714 0.9527 1
O O3 4 0.0328 0.0818 0.0717 1
O O4 4 0.1567 0.5807 0.7591 1
O O5 4 0.2196 0.7211 0.2930 1
O O6 4 0.2315 0.4087 0.3458 1
] | 3.762 | 0.028 | 0.6027 | 0.0345 |
MP | CeSe2 | data_[Ce32Se64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [14.1375]
_cell_length_b [14.1375]
_cell_length_c [23.2915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce32 Se64]'
_cell_volume [4655.2782]
_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
[
Ce Ce0 32 0.0992 0.1279 0.4337 1
Se Se1 32 0.0299 0.2220 0.9989 1
Se Se2 16 0.0000 0.0000 0.1296 1
Se Se3 16 0.2124 0.7500 0.8750 1
] | 0.783 | 0.53 | 0.2724 | 0.3072 |
MP | Cs3K5Mo8(P2O11)4 | data_[Cs3K5Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0290]
_cell_length_b [10.2951]
_cell_length_c [10.3621]
_cell_angle_alpha [90.0206]
_cell_angle_beta [90.0814]
_cell_angle_gamma [100.0855]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs3K5Mo8(P2O11)4]
_chemical_formula_sum '[Cs3 K5 Mo8 P8 O44]'
_cell_volume [1053.3523]
_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
[
Cs Cs0 1 0.2629 0.7533 0.8080 1
Cs Cs1 1 0.7422 0.2469 0.1946 1
Cs Cs2 1 0.7579 0.7531 0.6944 1
K K3 1 0.0003 0.0003 0.0001 1
K K4 1 0.2368 0.2442 0.3139 1
K K5 1 0.4997 0.0001 0.4998 1
K K6 1 0.5012 0.5024 0.0390 1
K K7 1 0.9988 0.4973 0.5387 1
Mo Mo8 1 0.1366 0.3447 0.9262 1
Mo Mo9 1 0.1427 0.0848 0.6811 1
Mo Mo10 1 0.3571 0.9163 0.1817 1
Mo Mo11 1 0.3636 0.6548 0.4251 1
Mo Mo12 1 0.6342 0.3444 0.5740 1
Mo Mo13 1 0.6426 0.0850 0.8190 1
Mo Mo14 1 0.8580 0.9157 0.3189 1
Mo Mo15 1 0.8655 0.6554 0.0745 1
P P16 1 0.1510 0.8755 0.4360 1
P P17 1 0.1770 0.5982 0.1386 1
P P18 1 0.3227 0.4003 0.6369 1
P P19 1 0.3492 0.1252 0.9363 1
P P20 1 0.6512 0.8756 0.0644 1
P P21 1 0.6769 0.5987 0.3615 1
P P22 1 0.8232 0.4015 0.8616 1
P P23 1 0.8487 0.1247 0.5642 1
O O24 1 0.0043 0.1380 0.5493 1
O O25 1 0.0192 0.5654 0.1467 1
O O26 1 0.0499 0.9372 0.7388 1
O O27 1 0.0553 0.2785 0.0657 1
O O28 1 0.0834 0.2038 0.8049 1
O O29 1 0.1875 0.7377 0.4673 1
O O30 1 0.1923 0.9262 0.2980 1
O O31 1 0.2258 0.9806 0.5320 1
O O32 1 0.2263 0.7452 0.1064 1
O O33 1 0.2269 0.5187 0.0243 1
O O34 1 0.2374 0.5545 0.2660 1
O O35 1 0.2624 0.4413 0.7651 1
O O36 1 0.2729 0.4811 0.5234 1
O O37 1 0.2732 0.2539 0.6014 1
O O38 1 0.2743 0.0192 0.0314 1
O O39 1 0.3077 0.0764 0.7978 1
O O40 1 0.3131 0.2626 0.9690 1
O O41 1 0.4167 0.7967 0.3048 1
O O42 1 0.4473 0.7209 0.5635 1
O O43 1 0.4475 0.0652 0.2401 1
O O44 1 0.4804 0.4338 0.6461 1
O O45 1 0.4956 0.8628 0.0501 1
O O46 1 0.5046 0.1372 0.9510 1
O O47 1 0.5187 0.5656 0.3515 1
O O48 1 0.5496 0.9375 0.7607 1
O O49 1 0.5514 0.2785 0.4348 1
O O50 1 0.5826 0.2037 0.6950 1
O O51 1 0.6879 0.7381 0.0331 1
O O52 1 0.6930 0.9256 0.2025 1
O O53 1 0.7256 0.9805 0.9681 1
O O54 1 0.7261 0.5180 0.4750 1
O O55 1 0.7264 0.7453 0.3945 1
O O56 1 0.7342 0.5568 0.2319 1
O O57 1 0.7659 0.4431 0.7319 1
O O58 1 0.7738 0.4819 0.9751 1
O O59 1 0.7739 0.2547 0.8946 1
O O60 1 0.7743 0.0196 0.4678 1
O O61 1 0.8074 0.0750 0.7023 1
O O62 1 0.8115 0.2619 0.5329 1
O O63 1 0.9174 0.7965 0.1952 1
O O64 1 0.9471 0.7217 0.9353 1
O O65 1 0.9523 0.0633 0.2619 1
O O66 1 0.9814 0.4341 0.8523 1
O O67 1 0.9957 0.8628 0.4509 1
] | 1.915 | 0.0 | 0.4456 | 0.0 |
MP | La3Mg2WS8 | data_[La9Mg6W3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1248]
_cell_length_b [8.1248]
_cell_length_c [19.0753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3Mg2WS8]
_chemical_formula_sum '[La9 Mg6 W3 S24]'
_cell_volume [1090.4972]
_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 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1259 1
W W2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0238 0.5119 0.2400 1
S S4 6 0.0000 0.0000 0.2520 1
] | 0.103 | 0.271 | 0.0659 | 0.1943 |
MP | Pb(ClO2)2 | data_[Pb4Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [6.1198]
_cell_length_b [12.9342]
_cell_length_c [6.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [Pb(ClO2)2]
_chemical_formula_sum '[Pb4 Cl8 O16]'
_cell_volume [483.9013]
_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 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.0000 0.1747 0.5000 1
O O2 16 0.1533 0.1057 0.3488 1
] | 1.162 | 0.208 | 0.3429 | 0.1606 |
MP | Sr3WO6 | data_[Sr36W12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.2173]
_cell_length_b [17.9070]
_cell_length_c [10.3254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sr3WO6]
_chemical_formula_sum '[Sr36 W12 O72]'
_cell_volume [1791.2403]
_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
[
Sr Sr0 4 0.0470 0.4312 0.2419 1
Sr Sr1 4 0.1070 0.2404 0.1132 1
Sr Sr2 4 0.1097 0.3960 0.6275 1
Sr Sr3 4 0.1430 0.9258 0.1450 1
Sr Sr4 4 0.3712 0.9080 0.8702 1
Sr Sr5 4 0.3795 0.2327 0.8488 1
Sr Sr6 4 0.3864 0.4091 0.4284 1
Sr Sr7 4 0.4635 0.2769 0.2126 1
Sr Sr8 4 0.4801 0.4215 0.7864 1
W W9 4 0.2492 0.4154 0.9939 1
W W10 4 0.2500 0.0818 0.0001 1
W W11 4 0.2572 0.7540 0.0044 1
O O12 4 0.0900 0.1200 0.8546 1
O O13 4 0.0954 0.4760 0.0075 1
O O14 4 0.1210 0.3450 0.8713 1
O O15 4 0.1356 0.0860 0.1209 1
O O16 4 0.1386 0.3315 0.4190 1
O O17 4 0.1503 0.1844 0.3616 1
O O18 4 0.1619 0.2301 0.6365 1
O O19 4 0.1882 0.0197 0.4423 1
O O20 4 0.2478 0.3615 0.1597 1
O O21 4 0.2512 0.4728 0.8266 1
O O22 4 0.3193 0.8160 0.5589 1
O O23 4 0.3552 0.9155 0.3722 1
O O24 4 0.3693 0.6778 0.1369 1
O O25 4 0.3840 0.1645 0.6020 1
O O26 4 0.3886 0.4881 0.0958 1
O O27 4 0.3903 0.2631 0.4094 1
O O28 4 0.3998 0.0413 0.1527 1
O O29 4 0.4096 0.3554 0.9845 1
] | 3.436 | 0.029 | 0.5807 | 0.0354 |
MP | NaNbO2 | data_[Na2Nb2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.9939]
_cell_length_b [2.9939]
_cell_length_c [11.6857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaNbO2]
_chemical_formula_sum '[Na2 Nb2 O4]'
_cell_volume [90.7089]
_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 0.0000 1
Nb Nb1 2 0.3333 0.6667 0.7500 1
O O2 4 0.3333 0.6667 0.3630 1
] | 1.378 | 0.0 | 0.3764 | 0.0 |
MP | LuTa5Ag2O15 | data_[Lu2Ta10Ag4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.5744]
_cell_length_b [12.5744]
_cell_length_c [3.9123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [LuTa5Ag2O15]
_chemical_formula_sum '[Lu2 Ta10 Ag4 O30]'
_cell_volume [618.5895]
_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 0.5000 1
Ta Ta1 8 0.0787 0.7895 0.0000 1
Ta Ta2 2 0.0000 0.5000 0.0000 1
Ag Ag3 4 0.1722 0.3278 0.5000 1
O O4 8 0.0014 0.3408 0.0000 1
O O5 8 0.0562 0.1288 0.0000 1
O O6 8 0.0800 0.8118 0.5000 1
O O7 4 0.2255 0.7255 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 2.57 | 0.079 | 0.5119 | 0.0775 |
MP | Zn4(MoO4)3 | data_[Zn16Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2531]
_cell_length_b [10.8810]
_cell_length_c [17.4719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn4(MoO4)3]
_chemical_formula_sum '[Zn16 Mo12 O48]'
_cell_volume [998.6673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.2286 0.0750 0.5280 1
Zn Zn1 4 0.0945 0.2500 0.2505 1
Zn Zn2 4 0.2445 0.2500 0.6987 1
Mo Mo3 8 0.1978 0.0314 0.8375 1
Mo Mo4 4 0.2279 0.7500 0.5553 1
O O5 8 0.0633 0.6263 0.2792 1
O O6 8 0.0686 0.6233 0.1209 1
O O7 8 0.0797 0.1168 0.0380 1
O O8 8 0.0974 0.0038 0.4255 1
O O9 8 0.1585 0.6205 0.7921 1
O O10 4 0.0550 0.2500 0.5055 1
O O11 4 0.1501 0.7500 0.6553 1
] | 1.127 | 0.097 | 0.3371 | 0.0907 |
MP | Y2TlHg | data_[Y4Tl2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.0925]
_cell_length_b [12.9048]
_cell_length_c [18.8490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2TlHg]
_chemical_formula_sum '[Y4 Tl2 Hg2]'
_cell_volume [2941.4226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2412 0.5000 0.5000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
] | 0.121 | 2.267 | 0.0744 | 0.6969 |
MP | TbWBrO4 | data_[Tb4W4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0072]
_cell_length_b [7.3494]
_cell_length_c [11.1295]
_cell_angle_alpha [104.7157]
_cell_angle_beta [107.8592]
_cell_angle_gamma [93.4285]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TbWBrO4]
_chemical_formula_sum '[Tb4 W4 Br4 O16]'
_cell_volume [521.7079]
_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
[
Tb Tb0 2 0.3462 0.8819 0.2692 1
Tb Tb1 2 0.3844 0.6559 0.7679 1
W W2 2 0.2300 0.4093 0.3729 1
W W3 2 0.2700 0.1868 0.8669 1
Br Br4 2 0.1929 0.7185 0.9813 1
Br Br5 2 0.2626 0.9966 0.5187 1
O O6 2 0.0019 0.8708 0.2069 1
O O7 2 0.0398 0.6494 0.6724 1
O O8 2 0.2824 0.5908 0.2994 1
O O9 2 0.3317 0.4971 0.5515 1
O O10 2 0.3404 0.2707 0.0434 1
O O11 2 0.3446 0.2076 0.2985 1
O O12 2 0.3709 0.3574 0.7995 1
O O13 2 0.3968 0.9824 0.8176 1
] | 2.647 | 0.039 | 0.5188 | 0.0447 |
MP | HgB(CN)4 | data_[Hg8B8C32N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.7662]
_cell_length_b [33.2576]
_cell_length_c [7.5509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [HgB(CN)4]
_chemical_formula_sum '[Hg8 B8 C32 N32]'
_cell_volume [1448.0527]
_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
[
Hg Hg0 4 0.1072 0.1038 0.7500 1
Hg Hg1 4 0.4074 0.1625 0.7500 1
B B2 4 0.0259 0.6958 0.2500 1
B B3 4 0.3558 0.5450 0.2500 1
C C4 8 0.1899 0.6923 0.0810 1
C C5 8 0.2603 0.5680 0.0794 1
C C6 4 0.1090 0.2376 0.2500 1
C C7 4 0.1655 0.1616 0.2500 1
C C8 4 0.2692 0.0007 0.7500 1
C C9 4 0.3699 0.0433 0.2500 1
N N10 8 0.1903 0.5856 0.5427 1
N N11 8 0.3145 0.6893 0.5395 1
N N12 4 0.1691 0.0396 0.2500 1
N N13 4 0.2208 0.2332 0.7500 1
N N14 4 0.2242 0.0347 0.7500 1
N N15 4 0.3181 0.1385 0.2500 1
] | 3.637 | 0.488 | 0.5945 | 0.2911 |
MP | V2OF5 | data_[V4O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.8570]
_cell_length_b [4.8778]
_cell_length_c [10.0147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V4 O2 F10]'
_cell_volume [208.4127]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3360 0.2365 0.3268 1
V V1 2 0.6766 0.2395 0.6870 1
O O2 2 0.5995 0.0445 0.8075 1
F F3 2 0.0363 0.4687 0.8170 1
F F4 2 0.3183 0.0682 0.5006 1
F F5 2 0.3916 0.4609 0.1765 1
F F6 2 0.6840 0.4191 0.5095 1
F F7 2 0.9585 0.0315 0.1733 1
] | 1.248 | 0.044 | 0.3567 | 0.0492 |
MP | K2Ba(NO2)4 | data_[K16Ba8N32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3733]
_cell_length_b [12.5030]
_cell_length_c [13.4239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ba(NO2)4]
_chemical_formula_sum '[K16 Ba8 N32 O64]'
_cell_volume [1946.7337]
_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 8 0.1611 0.2498 0.3351 1
K K1 8 0.1740 0.2489 0.8351 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.5000 1
Ba Ba4 2 0.0000 0.5000 0.0000 1
Ba Ba5 2 0.0000 0.5000 0.5000 1
N N6 4 0.0000 0.2688 0.0000 1
N N7 4 0.0000 0.2689 0.5000 1
N N8 4 0.0086 0.5000 0.7663 1
N N9 4 0.0096 0.0000 0.7662 1
N N10 4 0.2304 0.0000 0.4964 1
N N11 4 0.2345 0.0000 0.0039 1
N N12 4 0.2418 0.5000 0.7348 1
N N13 4 0.2438 0.0000 0.7326 1
O O14 8 0.0081 0.0857 0.7143 1
O O15 8 0.0111 0.4142 0.7164 1
O O16 8 0.0381 0.2147 0.9457 1
O O17 8 0.0923 0.2148 0.5543 1
O O18 8 0.2045 0.4142 0.2167 1
O O19 8 0.2070 0.0858 0.2139 1
O O20 8 0.2139 0.4143 0.9954 1
O O21 8 0.2187 0.4142 0.5042 1
] | 2.187 | 0.061 | 0.4751 | 0.0635 |
MP | KBa4Au(CO)4 | data_[K2Ba8Au2C8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.1618]
_cell_length_b [6.1618]
_cell_length_c [15.5430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [KBa4Au(CO)4]
_chemical_formula_sum '[K2 Ba8 Au2 C8 O8]'
_cell_volume [590.1379]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1
Ba Ba1 8 0.0000 0.5000 0.1180 1
Au Au2 2 0.0000 0.0000 0.0000 1
C C3 4 0.0000 0.0000 0.2274 1
C C4 4 0.0000 0.0000 0.3091 1
O O5 8 0.2296 0.2296 0.0000 1
] | 2.367 | 0.602 | 0.493 | 0.3335 |
MP | TePbO3 | data_[Te4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [5.4307]
_cell_length_b [5.4307]
_cell_length_c [12.1769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [TePbO3]
_chemical_formula_sum '[Te4 Pb4 O12]'
_cell_volume [359.1264]
_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
[
Te Te0 4 0.2503 0.2551 0.4902 1
Pb Pb1 4 0.2413 0.2443 0.9997 1
O O2 4 0.0207 0.6079 0.3378 1
O O3 4 0.0645 0.8797 0.9520 1
O O4 4 0.1246 0.4796 0.5956 1
] | 2.675 | 0.003 | 0.5213 | 0.0058 |
MP | MgCrGaS4 | data_[Mg4Cr4Ga4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2683]
_cell_length_b [7.2702]
_cell_length_c [10.3177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgCrGaS4]
_chemical_formula_sum '[Mg4 Cr4 Ga4 S16]'
_cell_volume [545.2107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.8744 1
Cr Cr1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.2500 0.2500 0.2500 1
S S3 8 0.0000 0.0207 0.2657 1
S S4 8 0.2217 0.2500 0.4904 1
] | 0.585 | 0.065 | 0.2271 | 0.0667 |
MP | Be3Tl2Ni2F12 | data_[Be12Tl8Ni8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1112]
_cell_length_b [10.1112]
_cell_length_c [10.1112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Be3Tl2Ni2F12]
_chemical_formula_sum '[Be12 Tl8 Ni8 F48]'
_cell_volume [1033.7385]
_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
[
Be Be0 12 0.0205 0.2133 0.3757 1
Tl Tl1 4 0.0488 0.0488 0.0488 1
Tl Tl2 4 0.1833 0.3167 0.6833 1
Ni Ni3 4 0.1003 0.8997 0.3997 1
Ni Ni4 4 0.1642 0.6642 0.8358 1
F F5 12 0.0041 0.5641 0.7670 1
F F6 12 0.0126 0.0661 0.3289 1
F F7 12 0.0460 0.8057 0.2306 1
F F8 12 0.0975 0.8343 0.7544 1
] | 5.432 | 0.0 | 0.6939 | 0.0 |
MP | CsTa(BO3)2 | data_[Cs2Ta2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.6583]
_cell_length_b [3.9678]
_cell_length_c [9.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CsTa(BO3)2]
_chemical_formula_sum '[Cs2 Ta2 B4 O12]'
_cell_volume [301.3471]
_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 2 0.0000 0.4800 0.6142 1
Ta Ta1 2 0.0000 0.0663 0.2264 1
B B2 4 0.1629 0.9935 0.9377 1
O O3 4 0.1760 0.0358 0.0737 1
O O4 4 0.1915 0.0389 0.3598 1
O O5 2 0.0000 0.5400 0.2284 1
O O6 2 0.0000 0.9791 0.8718 1
] | 3.403 | 0.0 | 0.5784 | 0.0 |
MP | BaIO5 | data_[Ba2I2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8444]
_cell_length_b [7.9879]
_cell_length_c [8.0200]
_cell_angle_alpha [111.3255]
_cell_angle_beta [90.9393]
_cell_angle_gamma [104.7859]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaIO5]
_chemical_formula_sum '[Ba2 I2 O10]'
_cell_volume [277.4636]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1958 0.3385 0.0987 1
I I1 2 0.1545 0.3016 0.5638 1
O O2 2 0.2282 0.9717 0.8323 1
O O3 2 0.2357 0.4963 0.8144 1
O O4 2 0.2779 0.8712 0.2036 1
O O5 2 0.4203 0.7480 0.1599 1
O O6 2 0.4563 0.9173 0.7918 1
] | 0.235 | 0.627 | 0.1216 | 0.3423 |
MP | MgMo3S4 | data_[Mg2Mo6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7067]
_cell_length_b [6.7067]
_cell_length_c [6.7221]
_cell_angle_alpha [95.3788]
_cell_angle_beta [98.4943]
_cell_angle_gamma [97.4455]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgMo3S4]
_chemical_formula_sum '[Mg2 Mo6 S8]'
_cell_volume [294.5505]
_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 0.1775 0.9295 0.9005 1
Mo Mo1 2 0.2288 0.4030 0.5351 1
Mo Mo2 2 0.3983 0.5391 0.2311 1
Mo Mo3 2 0.4622 0.7671 0.5912 1
S S4 2 0.1320 0.7064 0.3725 1
S S5 2 0.1942 0.1982 0.1912 1
S S6 2 0.2961 0.6052 0.8603 1
S S7 2 0.3860 0.1322 0.7059 1
] | 1.207 | 0.047 | 0.3502 | 0.0518 |
MP | Mg(ScSe2)2 | data_[Mg4Sc8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3966]
_cell_length_b [8.3966]
_cell_length_c [8.5865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Mg(ScSe2)2]
_chemical_formula_sum '[Mg4 Sc8 Se16]'
_cell_volume [605.3703]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Sc Sc1 8 0.1326 0.2500 0.6250 1
Se Se2 16 0.0604 0.1968 0.3232 1
] | 1.427 | 0.162 | 0.3834 | 0.1336 |
MP | La4MnS6O | data_[La16Mn4S24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4982]
_cell_length_b [16.4462]
_cell_length_c [6.7974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La4MnS6O]
_chemical_formula_sum '[La16 Mn4 S24 O4]'
_cell_volume [1061.8162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2055 0.4012 0.3208 1
La La1 4 0.0000 0.1959 0.3198 1
La La2 4 0.0000 0.3339 0.7880 1
Mn Mn3 4 0.0000 0.0020 0.4887 1
S S4 8 0.1776 0.0599 0.2178 1
S S5 8 0.2043 0.2657 0.0402 1
S S6 4 0.0000 0.1188 0.7188 1
S S7 4 0.0000 0.4703 0.0402 1
O O8 4 0.0000 0.3338 0.4419 1
] | 2.083 | 0.006 | 0.4642 | 0.0101 |
MP | LiMg2Cd | data_[Li2Mg4Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.8639]
_cell_length_b [12.0176]
_cell_length_c [16.7755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiMg2Cd]
_chemical_formula_sum '[Li2 Mg4 Cd2]'
_cell_volume [2391.7754]
_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 0.0000 1
Mg Mg1 4 0.0000 0.2487 0.0000 1
Cd Cd2 2 0.0000 0.5000 0.0000 1
] | 0.064 | 1.129 | 0.0457 | 0.4866 |
MP | Cs3Bi2I9 | data_[Cs12Bi8I36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6699]
_cell_length_b [14.9693]
_cell_length_c [22.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3Bi2I9]
_chemical_formula_sum '[Cs12 Bi8 I36]'
_cell_volume [2855.9938]
_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 0.0014 0.3322 0.0774 1
Cs Cs1 4 0.0000 0.0028 0.7500 1
Bi Bi2 8 0.0112 0.3348 0.6558 1
I I3 8 0.0202 0.1662 0.5829 1
I I4 8 0.2307 0.0794 0.4107 1
I I5 8 0.2308 0.4170 0.9250 1
I I6 8 0.2477 0.2483 0.2432 1
I I7 4 0.0000 0.4972 0.2500 1
] | 2.38 | 0.0 | 0.4943 | 0.0 |
MP | K3Al3Si3(WO3)4 | data_[K6Al6Si6W8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4544]
_cell_length_b [9.5559]
_cell_length_c [9.6183]
_cell_angle_alpha [89.7351]
_cell_angle_beta [89.2057]
_cell_angle_gamma [89.3041]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K3Al3Si3(WO3)4]
_chemical_formula_sum '[K6 Al6 Si6 W8 O24]'
_cell_volume [868.8053]
_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 0.1494 0.1888 0.4819 1
K K1 1 0.1953 0.5916 0.8754 1
K K2 1 0.2238 0.6221 0.4028 1
K K3 1 0.6415 0.9832 0.3427 1
K K4 1 0.7175 0.5995 0.8983 1
K K5 1 0.7673 0.1779 0.8465 1
Al Al6 1 0.2142 0.8589 0.6491 1
Al Al7 1 0.4661 0.3607 0.9056 1
Al Al8 1 0.4719 0.3652 0.4033 1
Al Al9 1 0.7183 0.8616 0.6574 1
Al Al10 1 0.9620 0.6183 0.1511 1
Al Al11 1 0.9773 0.1151 0.1506 1
Si Si12 1 0.2220 0.3710 0.1599 1
Si Si13 1 0.4699 0.1133 0.6448 1
Si Si14 1 0.4719 0.6101 0.6503 1
Si Si15 1 0.7212 0.3622 0.1512 1
Si Si16 1 0.9645 0.8664 0.9052 1
Si Si17 1 0.9724 0.8767 0.4053 1
W W18 1 0.1094 0.2255 0.8363 1
W W19 1 0.3224 0.0571 0.1970 1
W W20 1 0.3498 0.0180 0.9025 1
W W21 1 0.3750 0.7661 0.1046 1
W W22 1 0.6302 0.9118 0.0040 1
W W23 1 0.7862 0.2670 0.4845 1
W W24 1 0.8345 0.5805 0.4325 1
W W25 1 0.9561 0.4506 0.6781 1
O O26 1 0.0902 0.8513 0.7878 1
O O27 1 0.1093 0.5028 0.1576 1
O O28 1 0.1222 0.8760 0.4899 1
O O29 1 0.1389 0.2160 0.1804 1
O O30 1 0.3167 0.3739 0.0160 1
O O31 1 0.3195 0.3807 0.2994 1
O O32 1 0.3255 0.7080 0.6481 1
O O33 1 0.3284 0.0101 0.6672 1
O O34 1 0.4483 0.2117 0.5090 1
O O35 1 0.4686 0.2015 0.7963 1
O O36 1 0.4689 0.5057 0.7889 1
O O37 1 0.4741 0.5158 0.5082 1
O O38 1 0.6107 0.0143 0.6338 1
O O39 1 0.6119 0.7112 0.6570 1
O O40 1 0.6198 0.3648 0.0125 1
O O41 1 0.6290 0.3340 0.2985 1
O O42 1 0.8036 0.5152 0.1617 1
O O43 1 0.8049 0.8776 0.8252 1
O O44 1 0.8355 0.2342 0.1350 1
O O45 1 0.8361 0.8700 0.5125 1
O O46 1 0.9596 0.7327 0.3042 1
O O47 1 0.9606 0.0143 0.3052 1
O O48 1 0.9610 0.7225 0.9996 1
O O49 1 0.9733 0.0080 1.0000 1
] | 0.027 | 0.992 | 0.0232 | 0.4521 |
MP | CaC2 | data_[Ca2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8865]
_cell_length_b [3.8865]
_cell_length_c [6.4029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca2 C4]'
_cell_volume [96.7173]
_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 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.4014 1
] | 1.359 | 0.022 | 0.3736 | 0.0285 |
MP | LiTa3O8 | data_[Li8Ta24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.9984]
_cell_length_b [7.7797]
_cell_length_c [16.9894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LiTa3O8]
_chemical_formula_sum '[Li8 Ta24 O64]'
_cell_volume [1189.3068]
_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 1 0.0796 0.0000 0.9170 1
Li Li1 1 0.0831 0.0000 0.5916 1
Li Li2 1 0.3204 0.5000 0.7514 1
Li Li3 1 0.4717 0.0000 0.4944 1
Li Li4 1 0.5272 0.5000 0.5053 1
Li Li5 1 0.5326 0.5000 0.9949 1
Li Li6 1 0.6880 0.0000 0.2483 1
Li Li7 1 0.9176 0.5000 0.4050 1
Ta Ta8 2 0.0506 0.2484 0.7501 1
Ta Ta9 2 0.1899 0.2529 0.0599 1
Ta Ta10 2 0.1907 0.2514 0.4403 1
Ta Ta11 2 0.3132 0.2482 0.2511 1
Ta Ta12 2 0.3922 0.2457 0.6318 1
Ta Ta13 2 0.3949 0.2444 0.8717 1
Ta Ta14 2 0.6023 0.2516 0.1283 1
Ta Ta15 2 0.6082 0.2544 0.3680 1
Ta Ta16 2 0.6850 0.2517 0.7495 1
Ta Ta17 2 0.8094 0.2484 0.5593 1
Ta Ta18 2 0.8134 0.2500 0.9397 1
Ta Ta19 2 0.9492 0.2528 0.2493 1
O O20 2 0.0067 0.2493 0.9932 1
O O21 2 0.1222 0.2277 0.1752 1
O O22 2 0.1248 0.2234 0.3275 1
O O23 2 0.1861 0.2081 0.6612 1
O O24 2 0.1882 0.2138 0.8372 1
O O25 2 0.3447 0.2900 0.9805 1
O O26 2 0.3466 0.2905 0.5203 1
O O27 2 0.3788 0.2433 0.1337 1
O O28 2 0.3819 0.2434 0.3700 1
O O29 2 0.4487 0.2347 0.7493 1
O O30 2 0.5471 0.2678 0.2512 1
O O31 2 0.6172 0.2563 0.6310 1
O O32 2 0.6180 0.2528 0.8671 1
O O33 2 0.6532 0.2094 0.4801 1
O O34 2 0.6642 0.2234 0.0207 1
O O35 2 0.8004 0.2791 0.1696 1
O O36 2 0.8137 0.2902 0.3399 1
O O37 2 0.8752 0.2763 0.6732 1
O O38 2 0.8752 0.2746 0.8234 1
O O39 2 0.9997 0.2497 0.5002 1
O O40 1 0.0175 0.0000 0.7489 1
O O41 1 0.0989 0.5000 0.7485 1
O O42 1 0.1551 0.5000 0.4286 1
O O43 1 0.1684 0.5000 0.0716 1
O O44 1 0.1931 0.0000 0.0440 1
O O45 1 0.2062 0.0000 0.4619 1
O O46 1 0.3015 0.5000 0.2525 1
O O47 1 0.3280 0.0000 0.2518 1
O O48 1 0.3849 0.5000 0.6445 1
O O49 1 0.3908 0.5000 0.8561 1
O O50 1 0.4089 0.0000 0.8885 1
O O51 1 0.4139 0.0000 0.6054 1
O O52 1 0.5787 0.5000 0.1072 1
O O53 1 0.5860 0.5000 0.3949 1
O O54 1 0.6094 0.0000 0.1442 1
O O55 1 0.6147 0.0000 0.3549 1
O O56 1 0.6704 0.5000 0.7489 1
O O57 1 0.6964 0.0000 0.7481 1
O O58 1 0.7928 0.5000 0.9491 1
O O59 1 0.7932 0.5000 0.5395 1
O O60 1 0.8416 0.0000 0.9257 1
O O61 1 0.8448 0.0000 0.5724 1
O O62 1 0.9070 0.0000 0.2532 1
O O63 1 0.9816 0.5000 0.2546 1
] | 2.416 | 0.026 | 0.4977 | 0.0325 |
MP | PrSiP3 | data_[Pr8Si8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.8974]
_cell_length_b [25.4964]
_cell_length_c [5.7247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PrSiP3]
_chemical_formula_sum '[Pr8 Si8 P24]'
_cell_volume [860.7819]
_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
[
Pr Pr0 4 0.0237 0.0896 0.7542 1
Pr Pr1 4 0.0239 0.4021 0.2527 1
Si Si2 4 0.0556 0.7947 0.8365 1
Si Si3 4 0.1155 0.2910 0.8341 1
P P4 4 0.0167 0.3727 0.7506 1
P P5 4 0.0190 0.7892 0.2284 1
P P6 4 0.0276 0.1233 0.2518 1
P P7 4 0.0826 0.2843 0.2262 1
P P8 4 0.1841 0.5027 0.9637 1
P P9 4 0.1874 0.5015 0.5617 1
] | 0.257 | 0.0 | 0.1297 | 0.0 |
MP | Li4Zr8V3(P3O16)3 | data_[Li4Zr8V3P9O48]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0637]
_cell_length_b [9.1006]
_cell_length_c [12.8922]
_cell_angle_alpha [90.4054]
_cell_angle_beta [91.5195]
_cell_angle_gamma [90.2373]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Zr8V3(P3O16)3]
_chemical_formula_sum '[Li4 Zr8 V3 P9 O48]'
_cell_volume [1062.9936]
_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 0.2172 0.2750 0.1815 1
Li Li1 1 0.2828 0.7744 0.3225 1
Li Li2 1 0.6986 0.2274 0.6778 1
Li Li3 1 0.7842 0.7251 0.8206 1
Zr Zr4 1 0.2347 0.4550 0.3925 1
Zr Zr5 1 0.2497 0.5152 0.8814 1
Zr Zr6 1 0.2556 0.0287 0.6147 1
Zr Zr7 1 0.2692 0.9524 0.1155 1
Zr Zr8 1 0.7337 0.0447 0.8840 1
Zr Zr9 1 0.7459 0.9799 0.3875 1
Zr Zr10 1 0.7577 0.4802 0.1116 1
Zr Zr11 1 0.7609 0.5457 0.6148 1
V V12 1 0.1001 0.8825 0.8514 1
V V13 1 0.5970 0.6171 0.3512 1
V V14 1 0.9042 0.1156 0.1474 1
P P15 1 0.0321 0.7505 0.4921 1
P P16 1 0.1202 0.5946 0.1435 1
P P17 1 0.3863 0.0994 0.3579 1
P P18 1 0.4018 0.3844 0.6445 1
P P19 1 0.4676 0.2458 0.0115 1
P P20 1 0.5348 0.7508 0.9870 1
P P21 1 0.6119 0.9003 0.6439 1
P P22 1 0.8845 0.4004 0.8538 1
P P23 1 0.9636 0.2547 0.5142 1
O O24 1 0.0421 0.3684 0.4460 1
O O25 1 0.0539 0.3888 0.8536 1
O O26 1 0.0763 0.1722 0.5828 1
O O27 1 0.0945 0.0880 0.1637 1
O O28 1 0.1211 0.8566 0.5629 1
O O29 1 0.1300 0.6990 0.8285 1
O O30 1 0.1441 0.6672 0.4226 1
O O31 1 0.1552 0.9236 0.9787 1
O O32 1 0.1651 0.4784 0.2281 1
O O33 1 0.1781 0.5452 0.0380 1
O O34 1 0.1928 0.7460 0.1760 1
O O35 1 0.1939 0.9926 0.7664 1
O O36 1 0.3136 0.2503 0.3283 1
O O37 1 0.3234 0.4687 0.7308 1
O O38 1 0.3262 0.0485 0.4616 1
O O39 1 0.3397 0.9803 0.2752 1
O O40 1 0.3418 0.4323 0.5354 1
O O41 1 0.3570 0.1667 0.0835 1
O O42 1 0.3779 0.3484 0.9400 1
O O43 1 0.3809 0.2166 0.6555 1
O O44 1 0.4059 0.5887 0.3408 1
O O45 1 0.4222 0.6663 0.9181 1
O O46 1 0.4425 0.8906 0.6407 1
O O47 1 0.4574 0.8638 0.0568 1
O O48 1 0.5440 0.1323 0.9413 1
O O49 1 0.5555 0.1141 0.3620 1
O O50 1 0.5717 0.4131 0.6538 1
O O51 1 0.5819 0.3303 0.0785 1
O O52 1 0.6208 0.8010 0.3304 1
O O53 1 0.6240 0.6478 0.0582 1
O O54 1 0.6458 0.8313 0.9160 1
O O55 1 0.6565 0.5752 0.4768 1
O O56 1 0.6608 0.0214 0.7245 1
O O57 1 0.6717 0.9457 0.5386 1
O O58 1 0.6821 0.7505 0.6774 1
O O59 1 0.6891 0.5128 0.2626 1
O O60 1 0.8096 0.0127 0.2358 1
O O61 1 0.8099 0.2508 0.8215 1
O O62 1 0.8309 0.4480 0.9603 1
O O63 1 0.8316 0.5200 0.7744 1
O O64 1 0.8468 0.0728 0.0204 1
O O65 1 0.8495 0.3333 0.5842 1
O O66 1 0.8772 0.1500 0.4410 1
O O67 1 0.8794 0.2997 0.1675 1
O O68 1 0.9092 0.9084 0.8357 1
O O69 1 0.9213 0.8319 0.4212 1
O O70 1 0.9506 0.6402 0.5617 1
O O71 1 0.9507 0.6095 0.1394 1
] | 3.134 | 0.006 | 0.5586 | 0.0101 |
MP | SrHIO | data_[Sr4H4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8003]
_cell_length_b [4.2931]
_cell_length_c [10.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrHIO]
_chemical_formula_sum '[Sr4 H4 I4 O4]'
_cell_volume [364.6909]
_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 0.1785 0.2500 0.9220 1
H H1 4 0.2179 0.7500 0.0975 1
I I2 4 0.0228 0.7500 0.6803 1
O O3 4 0.1330 0.7500 0.0319 1
] | 3.742 | 0.0 | 0.6014 | 0.0 |
MP | Lu2B2N2O13 | data_[Lu8B8N8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
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 [7.9771]
_cell_length_b [9.9075]
_cell_length_c [14.5960]
_cell_angle_alpha [90.9994]
_cell_angle_beta [100.0616]
_cell_angle_gamma [109.4469]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu2B2N2O13]
_chemical_formula_sum '[Lu8 B8 N8 O52]'
_cell_volume [1067.4700]
_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
[
Lu Lu0 2 0.0311 0.4744 0.3835 1
Lu Lu1 2 0.0401 0.9804 0.1245 1
Lu Lu2 2 0.0527 0.4502 0.8962 1
Lu Lu3 2 0.0654 0.9535 0.6146 1
B B4 2 0.0064 0.8010 0.2655 1
B B5 2 0.0135 0.2473 0.0651 1
B B6 2 0.0214 0.2623 0.5677 1
B B7 2 0.0227 0.7069 0.7681 1
N N8 2 0.4083 0.5707 0.4108 1
N N9 2 0.4147 0.0905 0.1659 1
N N10 2 0.4227 0.5599 0.9111 1
N N11 2 0.4397 0.0436 0.6478 1
O O12 2 0.0059 0.0645 0.7273 1
O O13 2 0.0077 0.2921 0.6619 1
O O14 2 0.0108 0.7917 0.8429 1
O O15 2 0.0160 0.3762 0.0346 1
O O16 2 0.0168 0.5666 0.7743 1
O O17 2 0.0235 0.1335 0.5357 1
O O18 2 0.0247 0.3757 0.5154 1
O O19 2 0.0295 0.7593 0.1797 1
O O20 2 0.0314 0.1376 0.0145 1
O O21 2 0.0341 0.7581 0.6823 1
O O22 2 0.2617 0.1355 0.4174 1
O O23 2 0.2706 0.6362 0.1508 1
O O24 2 0.2833 0.0966 0.9052 1
O O25 2 0.2922 0.6037 0.6557 1
O O26 2 0.3095 0.4508 0.3649 1
O O27 2 0.3156 0.1402 0.2075 1
O O28 2 0.3208 0.6448 0.4410 1
O O29 2 0.3217 0.4397 0.8643 1
O O30 2 0.3273 0.9879 0.1019 1
O O31 2 0.3371 0.6243 0.9528 1
O O32 2 0.3391 0.9445 0.5839 1
O O33 2 0.3533 0.1027 0.6929 1
O O34 2 0.3944 0.9209 0.3349 1
O O35 2 0.4130 0.3913 0.0845 1
O O36 2 0.4187 0.8626 0.8136 1
O O37 2 0.4247 0.3876 0.5742 1
] | 0.135 | 0.157 | 0.0808 | 0.1305 |
MP | Bi2SeO6 | data_[Bi8Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.3688]
_cell_length_b [16.1286]
_cell_length_c [5.3797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Bi2SeO6]
_chemical_formula_sum '[Bi8 Se4 O24]'
_cell_volume [465.8402]
_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
[
Bi Bi0 8 0.0000 0.1684 0.4980 1
Se Se1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.1058 0.9298 1
O O3 8 0.2500 0.0326 0.2500 1
O O4 8 0.2500 0.2500 0.7500 1
] | 0.692 | 0.097 | 0.2525 | 0.0907 |
MP | MoCl5O | data_[Mo8Cl40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3102]
_cell_length_b [8.5569]
_cell_length_c [24.5363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoCl5O]
_chemical_formula_sum '[Mo8 Cl40 O8]'
_cell_volume [1736.5653]
_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
[
Mo Mo0 4 0.2125 0.6145 0.1177 1
Mo Mo1 4 0.2841 0.0344 0.8658 1
Cl Cl2 4 0.0939 0.6592 0.3418 1
Cl Cl3 4 0.1513 0.6286 0.5977 1
Cl Cl4 4 0.1889 0.1614 0.7861 1
Cl Cl5 4 0.2380 0.5745 0.0266 1
Cl Cl6 4 0.2394 0.0179 0.2522 1
Cl Cl7 4 0.2420 0.1803 0.0213 1
Cl Cl8 4 0.2427 0.5389 0.4563 1
Cl Cl9 4 0.3000 0.7101 0.2057 1
Cl Cl10 4 0.3684 0.2289 0.4026 1
Cl Cl11 4 0.3955 0.0843 0.6387 1
O O12 4 0.0315 0.5320 0.1253 1
O O13 4 0.4588 0.5536 0.3539 1
] | 0.467 | 0.668 | 0.196 | 0.3562 |
MP | Nb3(Cl3O4)2 | data_[Nb6Cl12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [11.2578]
_cell_length_b [11.7613]
_cell_length_c [11.9883]
_cell_angle_alpha [88.3514]
_cell_angle_beta [64.1536]
_cell_angle_gamma [63.4236]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3(Cl3O4)2]
_chemical_formula_sum '[Nb6 Cl12 O16]'
_cell_volume [1250.0346]
_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
[
Nb Nb0 1 0.0012 0.8599 0.1331 1
Nb Nb1 1 0.0044 0.8690 0.8697 1
Nb Nb2 1 0.2870 0.8790 0.8819 1
Nb Nb3 1 0.7104 0.1231 0.1207 1
Nb Nb4 1 0.9952 0.1294 0.1289 1
Nb Nb5 1 0.9975 0.1379 0.8647 1
Cl Cl6 1 0.0744 0.9578 0.5313 1
Cl Cl7 1 0.0810 0.5179 0.9507 1
Cl Cl8 1 0.4317 0.9332 0.9387 1
Cl Cl9 1 0.4419 0.5322 0.9522 1
Cl Cl10 1 0.4435 0.9485 0.5284 1
Cl Cl11 1 0.4472 0.5744 0.5736 1
Cl Cl12 1 0.5546 0.4304 0.4247 1
Cl Cl13 1 0.5576 0.0462 0.4664 1
Cl Cl14 1 0.5614 0.0743 0.0665 1
Cl Cl15 1 0.5618 0.4615 0.0441 1
Cl Cl16 1 0.9103 0.4842 0.0543 1
Cl Cl17 1 0.9263 0.0424 0.4669 1
O O18 1 0.0010 0.7534 0.2363 1
O O19 1 0.0100 0.7647 0.7662 1
O O20 1 0.1334 0.1088 0.9440 1
O O21 1 0.1356 0.9399 0.1077 1
O O22 1 0.1574 0.9430 0.7859 1
O O23 1 0.1594 0.7812 0.9421 1
O O24 1 0.4427 0.7551 0.7573 1
O O25 1 0.5030 0.2595 0.7504 1
O O26 1 0.5110 0.7474 0.2578 1
O O27 1 0.5597 0.2472 0.2474 1
O O28 1 0.8401 0.2174 0.0565 1
O O29 1 0.8430 0.0552 0.2134 1
O O30 1 0.8642 0.0581 0.8899 1
O O31 1 0.8651 0.8904 0.0547 1
O O32 1 0.9901 0.2335 0.2323 1
O O33 1 0.9970 0.2441 0.7613 1
] | 0.743 | 0.493 | 0.2638 | 0.293 |
MP | Co4Ge(CO)13 | data_[Co8Ge2C26O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
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 [8.1393]
_cell_length_b [8.8923]
_cell_length_c [15.9384]
_cell_angle_alpha [89.1142]
_cell_angle_beta [75.2633]
_cell_angle_gamma [69.4507]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co4Ge(CO)13]
_chemical_formula_sum '[Co8 Ge2 C26 O26]'
_cell_volume [1041.1668]
_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
[
Co Co0 2 0.1814 0.8545 0.3096 1
Co Co1 2 0.3673 0.2137 0.9222 1
Co Co2 2 0.3936 0.5450 0.2894 1
Co Co3 2 0.4831 0.7590 0.3622 1
Ge Ge4 2 0.4717 0.7478 0.2194 1
C C5 2 0.0329 0.8421 0.4108 1
C C6 2 0.0671 0.8480 0.2316 1
C C7 2 0.1615 0.0575 0.3077 1
C C8 2 0.1937 0.3902 0.9055 1
C C9 2 0.2412 0.1750 0.0235 1
C C10 2 0.2742 0.4901 0.3886 1
C C11 2 0.2863 0.3599 0.6574 1
C C12 2 0.3127 0.4913 0.2075 1
C C13 2 0.3743 0.7285 0.4699 1
C C14 2 0.3898 0.6073 0.7353 1
C C15 2 0.4092 0.0254 0.8688 1
C C16 2 0.4612 0.7487 0.0404 1
C C17 2 0.4994 0.0515 0.6290 1
O O18 2 0.0150 0.1513 0.8184 1
O O19 2 0.0760 0.1554 0.5256 1
O O20 2 0.0802 0.5068 0.8964 1
O O21 2 0.1329 0.4357 0.6683 1
O O22 2 0.1433 0.1925 0.3065 1
O O23 2 0.1596 0.1453 0.0879 1
O O24 2 0.2040 0.4427 0.4500 1
O O25 2 0.2494 0.7114 0.7514 1
O O26 2 0.2629 0.4501 0.1531 1
O O27 2 0.3107 0.7112 0.5416 1
O O28 2 0.3532 0.7226 0.0136 1
O O29 2 0.4345 0.9011 0.8358 1
O O30 2 0.4828 0.9285 0.6204 1
] | 1.96 | 0.45 | 0.4507 | 0.2758 |
MP | Na3P3H5N3O7 | data_[Na12P12H20N12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0135]
_cell_length_b [12.3636]
_cell_length_c [7.7060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na3P3H5N3O7]
_chemical_formula_sum '[Na12 P12 H20 N12 O28]'
_cell_volume [924.1736]
_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 0.1227 0.3741 0.3880 1
Na Na1 4 0.2216 0.0839 0.4277 1
Na Na2 2 0.0000 0.2286 0.0000 1
Na Na3 2 0.0000 0.5318 0.0000 1
P P4 4 0.1410 0.9964 0.8046 1
P P5 4 0.1463 0.7550 0.8269 1
P P6 4 0.2253 0.3838 0.8454 1
H H7 4 0.0131 0.5847 0.6062 1
H H8 4 0.0231 0.1811 0.6058 1
H H9 4 0.0323 0.8723 0.2992 1
H H10 4 0.1234 0.0218 0.0877 1
H H11 4 0.1344 0.7338 0.1213 1
N N12 4 0.0734 0.8732 0.7409 1
N N13 4 0.1965 0.7715 0.0524 1
N N14 4 0.1982 0.9915 0.0307 1
O O15 4 0.0217 0.0775 0.7668 1
O O16 4 0.0335 0.6698 0.7903 1
O O17 4 0.0758 0.3796 0.8536 1
O O18 4 0.2255 0.2372 0.2409 1
O O19 4 0.2384 0.8961 0.3324 1
O O20 4 0.2384 0.5166 0.2761 1
O O21 2 0.0000 0.2298 0.5000 1
O O22 2 0.0000 0.5361 0.5000 1
] | 4.764 | 0.027 | 0.661 | 0.0335 |
MP | LiVCoO4 | data_[Li4V4Co4O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7222]
_cell_length_b [8.6909]
_cell_length_c [6.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiVCoO4]
_chemical_formula_sum '[Li4 V4 Co4 O16]'
_cell_volume [313.5297]
_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 0.1628 0.2500 1
V V1 4 0.0000 0.1471 0.7500 1
Co Co2 4 0.0000 0.5000 0.0000 1
O O3 8 0.0000 0.2615 0.5285 1
O O4 8 0.2446 0.0198 0.7500 1
] | 1.983 | 0.011 | 0.4533 | 0.0164 |
MP | RbLuSe2 | data_[Rb3Lu3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1675]
_cell_length_b [4.1675]
_cell_length_c [23.9373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbLuSe2]
_chemical_formula_sum '[Rb3 Lu3 Se6]'
_cell_volume [360.0423]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Lu Lu1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2306 1
] | 2.03 | 0.0 | 0.4584 | 0.0 |
MP | LiLa2FeO6 | data_[Li3La6Fe3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.5396]
_cell_length_b [5.5396]
_cell_length_c [13.1811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiLa2FeO6]
_chemical_formula_sum '[Li3 La6 Fe3 O18]'
_cell_volume [350.2988]
_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 0.5000 1
La La1 6 0.0000 0.0000 0.2504 1
Fe Fe2 3 0.0000 -0.0000 0.0000 1
O O3 18 0.0182 0.5694 0.7478 1
] | 0.755 | 0.0 | 0.2664 | 0.0 |
MP | K2CO3 | data_[K8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7223]
_cell_length_b [10.0663]
_cell_length_c [7.0385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2CO3]
_chemical_formula_sum '[K8 C4 O12]'
_cell_volume [401.6018]
_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 0.0000 0.0000 0.0000 1
K K1 4 0.0000 0.3335 0.2500 1
C C2 4 0.0000 0.3318 0.7500 1
O O3 8 0.1823 0.6036 0.2048 1
O O4 4 0.0000 0.2021 0.7500 1
] | 3.629 | 0.002 | 0.594 | 0.0042 |
MP | Ba2MnAl2CoF14 | data_[Ba8Mn4Al8Co4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8399]
_cell_length_b [5.2655]
_cell_length_c [14.6181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2MnAl2CoF14]
_chemical_formula_sum '[Ba8 Mn4 Al8 Co4 F56]'
_cell_volume [1064.9285]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1890 0.4539 0.6204 1
Mn Mn1 4 0.0000 0.0569 0.2500 1
Al Al2 8 0.1178 0.4985 0.8756 1
Co Co3 4 0.0000 0.0000 0.0000 1
F F4 8 0.0029 0.4118 0.1578 1
F F5 8 0.0600 0.0583 0.6244 1
F F6 8 0.0805 0.3150 0.9760 1
F F7 8 0.1176 0.2227 0.7998 1
F F8 8 0.1237 0.2176 0.4524 1
F F9 8 0.1620 0.2969 0.2821 1
F F10 8 0.2414 0.4399 0.9121 1
] | 2.972 | 0.053 | 0.546 | 0.0569 |
MP | Te2Mo2W(SeS)2 | data_[Te2Mo2W1Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3515]
_cell_length_b [3.3515]
_cell_length_c [30.9388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2Mo2W(SeS)2]
_chemical_formula_sum '[Te2 Mo2 W1 Se2 S2]'
_cell_volume [300.9687]
_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
[
Te Te0 1 0.3333 0.6667 0.5167 1
Te Te1 1 0.3333 0.6667 0.6399 1
Mo Mo2 1 0.0000 0.0000 0.1156 1
Mo Mo3 1 0.3333 0.6667 0.3470 1
W W4 1 0.0000 0.0000 0.5783 1
Se Se5 1 0.3333 0.6667 0.0619 1
Se Se6 1 0.3333 0.6667 0.1695 1
S S7 1 0.0000 0.0000 0.2980 1
S S8 1 0.0000 0.0000 0.3959 1
] | 0.025 | 0.133 | 0.0219 | 0.1153 |
MP | AlP | data_[Al2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8855]
_cell_length_b [3.8855]
_cell_length_c [6.3816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AlP]
_chemical_formula_sum '[Al2 P2]'
_cell_volume [83.4378]
_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
[
Al Al0 2 0.3333 0.6667 0.0001 1
P P1 2 0.3333 0.6667 0.3749 1
] | 1.953 | 0.004 | 0.4499 | 0.0073 |
MP | Sn4TeSe3 | data_[Sn4Te1Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7175]
_cell_length_b [4.2616]
_cell_length_c [11.9768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sn4TeSe3]
_chemical_formula_sum '[Sn4 Te1 Se3]'
_cell_volume [240.7734]
_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
[
Sn Sn0 1 0.1224 0.0000 0.1127 1
Sn Sn1 1 0.3834 0.0000 0.6234 1
Sn Sn2 1 0.5874 0.5000 0.3794 1
Sn Sn3 1 0.8856 0.5000 0.8772 1
Te Te4 1 0.0195 0.0000 0.3569 1
Se Se5 1 0.4989 0.0000 0.8515 1
Se Se6 1 0.5054 0.5000 0.1483 1
Se Se7 1 0.9975 0.5000 0.6506 1
] | 0.715 | 0.019 | 0.2576 | 0.0254 |
MP | ZnCd3S4 | data_[Zn1Cd3S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.8135]
_cell_length_b [5.8135]
_cell_length_c [5.8135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [ZnCd3S4]
_chemical_formula_sum '[Zn1 Cd3 S4]'
_cell_volume [196.4737]
_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
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Cd Cd1 3 0.0000 0.5000 0.5000 1
S S2 4 0.2366 0.2366 0.2366 1
] | 1.216 | 0.014 | 0.3516 | 0.0199 |
MP | Ba4Ti11O26 | data_[Ba16Ti44O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.4495]
_cell_length_b [7.8655]
_cell_length_c [16.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba4Ti11O26]
_chemical_formula_sum '[Ba16 Ti44 O104]'
_cell_volume [2198.4742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1479 0.2407 0.0596 1
Ba Ba1 4 0.1155 0.0000 0.4547 1
Ba Ba2 4 0.1160 0.5000 0.4495 1
Ti Ti3 8 0.0148 0.2501 0.2620 1
Ti Ti4 8 0.1202 0.2576 0.6729 1
Ti Ti5 8 0.2383 0.2366 0.3769 1
Ti Ti6 4 0.0086 0.5000 0.1178 1
Ti Ti7 4 0.0185 0.0000 0.1215 1
Ti Ti8 4 0.1357 0.0000 0.8319 1
Ti Ti9 4 0.1404 0.5000 0.8324 1
Ti Ti10 4 0.2349 0.5000 0.2454 1
O O11 8 0.0074 0.2448 0.6336 1
O O12 8 0.0103 0.2533 0.1389 1
O O13 8 0.1148 0.2498 0.7997 1
O O14 8 0.1222 0.2453 0.3308 1
O O15 8 0.1369 0.2556 0.5714 1
O O16 8 0.2442 0.2400 0.7319 1
O O17 4 0.0019 0.0000 0.7614 1
O O18 4 0.0043 0.5000 0.2437 1
O O19 4 0.1059 0.5000 0.9255 1
O O20 4 0.1181 0.0000 0.9290 1
O O21 4 0.1201 0.0000 0.1588 1
O O22 4 0.1266 0.5000 0.7005 1
O O23 4 0.1280 0.5000 0.1701 1
O O24 4 0.1350 0.0000 0.6998 1
O O25 4 0.2360 0.5000 0.3669 1
O O26 4 0.2397 0.0000 0.3844 1
O O27 4 0.2417 0.5000 0.8940 1
O O28 4 0.2442 0.0000 0.8662 1
O O29 4 0.2500 0.2500 0.5000 1
O O30 2 0.0000 0.0000 0.0000 1
O O31 2 0.0000 0.5000 0.0000 1
] | 2.21 | 0.027 | 0.4774 | 0.0335 |
MP | Na2Be3Si3O8 | data_[Na8Be12Si12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.4395]
_cell_length_b [9.5149]
_cell_length_c [9.7077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Be3Si3O8]
_chemical_formula_sum '[Na8 Be12 Si12 O32]'
_cell_volume [917.1836]
_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 0.0953 0.6594 0.9286 1
Na Na1 4 0.1871 0.4082 0.2579 1
Be Be2 4 0.0854 0.7317 0.6294 1
Be Be3 4 0.0944 0.7728 0.4264 1
Be Be4 4 0.1259 0.9727 0.2938 1
Si Si5 4 0.1247 0.2832 0.8013 1
Si Si6 4 0.1620 0.0111 0.0257 1
Si Si7 4 0.1735 0.2154 0.5301 1
O O8 4 0.0320 0.9245 0.8505 1
O O9 4 0.0385 0.3042 0.3520 1
O O10 4 0.1742 0.1697 0.9622 1
O O11 4 0.1746 0.0572 0.4777 1
O O12 4 0.1782 0.0327 0.2029 1
O O13 4 0.1826 0.2216 0.7087 1
O O14 4 0.1950 0.8032 0.4054 1
O O15 4 0.1974 0.4327 0.9065 1
] | 0.055 | 0.474 | 0.0406 | 0.2855 |
MP | Fe5SiO8 | data_[Fe20Si4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9881]
_cell_length_b [8.5141]
_cell_length_c [12.0811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe5SiO8]
_chemical_formula_sum '[Fe20 Si4 O32]'
_cell_volume [615.9280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0022 0.0011 0.6244 1
Fe Fe1 4 0.2473 0.7484 0.7472 1
Fe Fe2 4 0.2495 0.7193 0.4989 1
Fe Fe3 4 0.2497 0.1296 0.8742 1
Fe Fe4 4 0.4930 0.5042 0.1241 1
Si Si5 4 0.2537 0.1346 0.1346 1
O O6 4 0.0083 0.7442 0.1214 1
O O7 4 0.0211 0.2433 0.1316 1
O O8 4 0.2542 0.0290 0.0192 1
O O9 4 0.2604 0.0147 0.2444 1
O O10 4 0.2605 0.5006 0.2447 1
O O11 4 0.2706 0.5218 0.9925 1
O O12 4 0.4827 0.2490 0.1303 1
O O13 4 0.4937 0.7400 0.1238 1
] | 1.293 | 0.057 | 0.3636 | 0.0602 |
MP | TiSnO4 | data_[Ti2Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.8937]
_cell_length_b [3.8937]
_cell_length_c [10.3515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [TiSnO4]
_chemical_formula_sum '[Ti2 Sn2 O8]'
_cell_volume [156.9343]
_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
[
Ti Ti0 2 0.0000 0.5000 0.2500 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.2072 1
O O3 4 0.0000 0.5000 0.0560 1
] | 1.961 | 0.069 | 0.4508 | 0.0698 |
MP | LiV2OF7 | data_[Li2V4O2F14]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.0515]
_cell_length_b [6.5868]
_cell_length_c [7.0108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiV2OF7]
_chemical_formula_sum '[Li2 V4 O2 F14]'
_cell_volume [279.4532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.7809 1
V V1 4 0.2432 0.5000 0.2388 1
O O2 2 0.0000 0.5000 0.0749 1
F F3 8 0.2337 0.7232 0.7477 1
F F4 2 0.0000 0.0000 0.5626 1
F F5 2 0.0000 0.0000 0.9221 1
F F6 2 0.0000 0.5000 0.4305 1
] | 1.864 | 0.052 | 0.4397 | 0.056 |
MP | NaGaSiO4 | data_[Na6Ga6Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.8442]
_cell_length_b [8.8442]
_cell_length_c [8.3603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaGaSiO4]
_chemical_formula_sum '[Na6 Ga6 Si6 O24]'
_cell_volume [566.3287]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0694 1
Na Na1 2 0.3333 0.6667 0.5633 1
Na Na2 2 0.3333 0.6667 0.9908 1
Ga Ga3 6 0.0275 0.6847 0.2502 1
Si Si4 6 0.0247 0.6830 0.8652 1
O O5 6 0.0872 0.5537 0.7825 1
O O6 6 0.1054 0.8669 0.7641 1
O O7 6 0.1138 0.7325 0.0441 1
O O8 6 0.1888 0.4093 0.3797 1
] | 3.822 | 0.0 | 0.6066 | 0.0 |
MP | Ho2(SeO3)3 | data_[Ho4Se6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.5338]
_cell_length_b [8.5338]
_cell_length_c [8.1891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ho2(SeO3)3]
_chemical_formula_sum '[Ho4 Se6 O18]'
_cell_volume [516.4764]
_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
[
Ho Ho0 4 0.3333 0.6667 0.0393 1
Se Se1 6 0.0292 0.7326 0.7500 1
O O2 12 0.1617 0.7503 0.5866 1
O O3 6 0.1296 0.5005 0.2500 1
] | 4.536 | 0.022 | 0.6488 | 0.0285 |
MP | Sr(LaSe2)2 | data_[Sr4La8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.1778]
_cell_length_b [9.1778]
_cell_length_c [9.1670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(LaSe2)2]
_chemical_formula_sum '[Sr4 La8 Se16]'
_cell_volume [772.1552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
La La1 8 0.1263 0.2500 0.6250 1
Se Se2 16 0.0756 0.1735 0.3061 1
] | 1.972 | 0.0 | 0.452 | 0.0 |
MP | NaNdF4 | data_[Na3Nd3F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1852]
_cell_length_b [7.2059]
_cell_length_c [7.2138]
_cell_angle_alpha [62.5513]
_cell_angle_beta [64.6603]
_cell_angle_gamma [64.6919]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaNdF4]
_chemical_formula_sum '[Na3 Nd3 F12]'
_cell_volume [247.0193]
_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 1 0.3312 0.4225 0.9132 1
Na Na1 1 0.6628 0.0068 0.6798 1
Na Na2 1 0.6660 0.4887 0.1603 1
Nd Nd3 1 0.0019 0.9966 0.0005 1
Nd Nd4 1 0.3349 0.9201 0.4110 1
Nd Nd5 1 0.9980 0.4988 0.5035 1
F F6 1 0.0438 0.2789 0.3160 1
F F7 1 0.0464 0.8213 0.7710 1
F F8 1 0.2557 0.6257 0.1299 1
F F9 1 0.2774 0.1283 0.6268 1
F F10 1 0.3620 0.5447 0.4993 1
F F11 1 0.3644 0.0058 0.0352 1
F F12 1 0.5938 0.7075 0.6563 1
F F13 1 0.5962 0.1633 0.1974 1
F F14 1 0.7544 0.7337 0.2331 1
F F15 1 0.7546 0.2425 0.7458 1
F F16 1 0.9749 0.8874 0.3854 1
F F17 1 0.9815 0.3793 0.8834 1
] | 7.063 | 0.0 | 0.7606 | 0.0 |
MP | Mg2AgHg | data_[Mg4Ag2Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1289]
_cell_length_b [11.8628]
_cell_length_c [16.7663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2AgHg]
_chemical_formula_sum '[Mg4 Ag2 Hg2]'
_cell_volume [2213.4842]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2404 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.5000 0.5000 1
] | 0.002 | 1.029 | 0.0029 | 0.4617 |
MP | CeZn(BO2)5 | data_[Ce4Zn4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8480]
_cell_length_b [7.6811]
_cell_length_c [12.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeZn(BO2)5]
_chemical_formula_sum '[Ce4 Zn4 B20 O40]'
_cell_volume [648.8943]
_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
[
Ce Ce0 4 0.0538 0.1841 0.2379 1
Zn Zn1 4 0.4871 0.5879 0.8771 1
B B2 4 0.0938 0.6730 0.6084 1
B B3 4 0.1543 0.5973 0.0029 1
B B4 4 0.2707 0.0328 0.0533 1
B B5 4 0.3519 0.5811 0.2642 1
B B6 4 0.4864 0.1848 0.9146 1
O O7 4 0.0285 0.7237 0.9876 1
O O8 4 0.0861 0.1067 0.9165 1
O O9 4 0.1158 0.5421 0.8862 1
O O10 4 0.2095 0.7162 0.2365 1
O O11 4 0.2308 0.5251 0.6450 1
O O12 4 0.3167 0.5366 0.1343 1
O O13 4 0.3201 0.6259 0.5098 1
O O14 4 0.3244 0.0826 0.8107 1
O O15 4 0.4341 0.1540 0.4315 1
O O16 4 0.4434 0.1520 0.1302 1
] | 0.487 | 0.02 | 0.2015 | 0.0264 |
MP | Nd(HO)3 | data_[Nd2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.4420]
_cell_length_b [6.4420]
_cell_length_c [3.7564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Nd(HO)3]
_chemical_formula_sum '[Nd2 H6 O6]'
_cell_volume [135.0039]
_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 0.3333 0.6667 0.2500 1
H H1 6 0.1371 0.8620 0.7500 1
O O2 6 0.0824 0.3906 0.7500 1
] | 3.74 | 0.0 | 0.6013 | 0.0 |
MP | K4CaU(Si2O7)2 | data_[K8Ca2U2Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4n2]
_cell_length_a [9.4770]
_cell_length_b [9.4770]
_cell_length_c [8.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [118]
_chemical_formula_structural [K4CaU(Si2O7)2]
_chemical_formula_sum '[K8 Ca2 U2 Si8 O28]'
_cell_volume [763.8447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1553 0.6553 0.7500 1
K K1 4 0.2137 0.7137 0.2500 1
Ca Ca2 2 0.0000 0.0000 0.5000 1
U U3 2 0.0000 0.0000 0.0000 1
Si Si4 8 0.1188 0.3806 0.0556 1
O O5 8 0.0538 0.2286 0.9961 1
O O6 8 0.0856 0.2302 0.5172 1
O O7 4 0.0000 0.0000 0.2207 1
O O8 4 0.0000 0.5000 0.5009 1
O O9 4 0.1201 0.3799 0.2500 1
] | 2.074 | 0.0 | 0.4632 | 0.0 |
MP | MnCdS2 | data_[Mn3Cd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0920]
_cell_length_b [4.0920]
_cell_length_c [19.9152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnCdS2]
_chemical_formula_sum '[Mn3 Cd3 S6]'
_cell_volume [288.7892]
_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
[
Mn Mn0 3 0.0000 0.0000 0.5006 1
Cd Cd1 3 0.0000 0.0000 0.9991 1
S S2 3 0.0000 0.0000 0.3802 1
S S3 3 0.0000 0.0000 0.8701 1
] | 0.457 | 0.001 | 0.1932 | 0.0024 |
MP | BeCl2 | data_[Be9Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [11.5232]
_cell_length_b [11.5232]
_cell_length_c [8.4037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [BeCl2]
_chemical_formula_sum '[Be9 Cl18]'
_cell_volume [966.3806]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 6 0.2625 0.7050 0.9748 1
Be Be1 3 0.0000 0.4116 0.8333 1
Cl Cl2 6 0.0797 0.5425 0.0190 1
Cl Cl3 6 0.1425 0.3813 0.7307 1
Cl Cl4 6 0.2761 0.5761 0.4037 1
] | 6.375 | 0.023 | 0.7345 | 0.0295 |
MP | Li4Mn5Sb(PO4)6 | data_[Li4Mn5Sb1P6O24]
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
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 [P1]
_cell_length_a [8.6101]
_cell_length_b [8.6854]
_cell_length_c [8.6887]
_cell_angle_alpha [63.5736]
_cell_angle_beta [63.9444]
_cell_angle_gamma [63.9395]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5Sb(PO4)6]
_chemical_formula_sum '[Li4 Mn5 Sb1 P6 O24]'
_cell_volume [498.1363]
_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 0.2891 0.8462 0.6456 1
Li Li1 1 0.6423 0.2853 0.8493 1
Li Li2 1 0.7468 0.1449 0.3538 1
Li Li3 1 0.8480 0.6413 0.2935 1
Mn Mn4 1 0.0156 0.0028 0.9985 1
Mn Mn5 1 0.1513 0.1533 0.1506 1
Mn Mn6 1 0.3458 0.3503 0.3463 1
Mn Mn7 1 0.4866 0.5042 0.4988 1
Mn Mn8 1 0.6557 0.6551 0.6600 1
Sb Sb9 1 0.8468 0.8413 0.8472 1
P P10 1 0.0671 0.7466 0.4322 1
P P11 1 0.2480 0.5526 0.9426 1
P P12 1 0.4323 0.0666 0.7473 1
P P13 1 0.5635 0.9455 0.2499 1
P P14 1 0.7468 0.4314 0.0670 1
P P15 1 0.9315 0.2444 0.5508 1
O O16 1 0.0462 0.8076 0.5885 1
O O17 1 0.0640 0.9071 0.2552 1
O O18 1 0.0977 0.2972 0.5002 1
O O19 1 0.0984 0.7535 0.9136 1
O O20 1 0.1732 0.4084 0.9785 1
O O21 1 0.2482 0.0837 0.8960 1
O O22 1 0.2520 0.5980 0.4150 1
O O23 1 0.3115 0.5225 0.0939 1
O O24 1 0.3986 0.5764 0.7524 1
O O25 1 0.4052 0.0022 0.1846 1
O O26 1 0.4353 0.2442 0.5867 1
O O27 1 0.4723 0.9065 0.6879 1
O O28 1 0.5598 0.0896 0.3084 1
O O29 1 0.5758 0.7555 0.4005 1
O O30 1 0.5876 0.0396 0.8160 1
O O31 1 0.6000 0.4130 0.2553 1
O O32 1 0.6846 0.4720 0.9090 1
O O33 1 0.7468 0.4001 0.5809 1
O O34 1 0.7596 0.9083 0.0964 1
O O35 1 0.8108 0.5853 0.0455 1
O O36 1 0.8934 0.2432 0.0854 1
O O37 1 0.9081 0.6804 0.4768 1
O O38 1 0.9142 0.0947 0.7504 1
O O39 1 0.9397 0.1762 0.4124 1
] | 0.017 | 0.099 | 0.0161 | 0.0922 |
MP | Cs2FeHF5 | data_[Cs8Fe4H4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.8038]
_cell_length_b [8.7395]
_cell_length_c [9.2242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2FeHF5]
_chemical_formula_sum '[Cs8 Fe4 H4 F20]'
_cell_volume [790.3362]
_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 0.2285 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.2547 0.2500 1
H H2 4 0.0000 0.4308 0.7500 1
F F3 8 0.0000 0.3029 0.0472 1
F F4 8 0.1943 0.2880 0.2500 1
F F5 4 0.0000 0.0387 0.2500 1
] | 3.355 | 0.35 | 0.575 | 0.2325 |
MP | HfFeO3 | data_[Hf4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5115]
_cell_length_b [7.8753]
_cell_length_c [5.4277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfFeO3]
_chemical_formula_sum '[Hf4 Fe4 O12]'
_cell_volume [235.5895]
_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
[
Hf Hf0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.0371 0.2500 0.4909 1
O O2 8 0.1746 0.5652 0.3298 1
O O3 4 0.0781 0.7500 0.8818 1
] | 2.91 | 0.063 | 0.541 | 0.0651 |
MP | LiFePCO7 | data_[Li6Fe6P6C6O42]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1760]
_cell_length_b [8.4032]
_cell_length_c [19.2516]
_cell_angle_alpha [90.3429]
_cell_angle_beta [90.1039]
_cell_angle_gamma [95.1667]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFePCO7]
_chemical_formula_sum '[Li6 Fe6 P6 C6 O42]'
_cell_volume [833.9305]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2294 0.1109 0.4158 1
Li Li1 1 0.2301 0.1120 0.7509 1
Li Li2 1 0.2577 0.7338 0.9957 1
Li Li3 1 0.7616 0.8970 0.9147 1
Li Li4 1 0.7703 0.8889 0.5834 1
Li Li5 1 0.7705 0.8902 0.2473 1
Fe Fe6 1 0.1933 0.3334 0.2491 1
Fe Fe7 1 0.1979 0.3338 0.5833 1
Fe Fe8 1 0.1983 0.3336 0.9171 1
Fe Fe9 1 0.7973 0.6610 0.0857 1
Fe Fe10 1 0.8014 0.6661 0.4172 1
Fe Fe11 1 0.8024 0.6671 0.7501 1
P P12 1 0.2705 0.4226 0.4165 1
P P13 1 0.2718 0.4200 0.0816 1
P P14 1 0.2726 0.4248 0.7503 1
P P15 1 0.7236 0.5756 0.2516 1
P P16 1 0.7288 0.5767 0.5836 1
P P17 1 0.7313 0.5791 0.9167 1
C C18 1 0.2880 0.0396 0.9202 1
C C19 1 0.2929 0.0429 0.2479 1
C C20 1 0.2933 0.0415 0.5833 1
C C21 1 0.7066 0.9589 0.4171 1
C C22 1 0.7068 0.9596 0.7499 1
C C23 1 0.7089 0.9543 0.0800 1
O O24 1 0.0475 0.0678 0.9156 1
O O25 1 0.0514 0.0704 0.2502 1
O O26 1 0.0515 0.0693 0.5831 1
O O27 1 0.1224 0.5732 0.4168 1
O O28 1 0.1246 0.5752 0.7509 1
O O29 1 0.1378 0.5792 0.0760 1
O O30 1 0.1871 0.3241 0.1462 1
O O31 1 0.1950 0.3104 0.0189 1
O O32 1 0.2013 0.3103 0.6882 1
O O33 1 0.2033 0.3100 0.4789 1
O O34 1 0.2039 0.3091 0.3539 1
O O35 1 0.2102 0.3137 0.8136 1
O O36 1 0.3709 0.9022 0.9265 1
O O37 1 0.3812 0.9065 0.5837 1
O O38 1 0.3813 0.9081 0.2483 1
O O39 1 0.4303 0.5220 0.2526 1
O O40 1 0.4343 0.5343 0.9245 1
O O41 1 0.4357 0.5216 0.5839 1
O O42 1 0.4554 0.1652 0.9173 1
O O43 1 0.4572 0.1701 0.2467 1
O O44 1 0.4586 0.1686 0.5832 1
O O45 1 0.5252 0.8382 0.0738 1
O O46 1 0.5409 0.8328 0.7501 1
O O47 1 0.5410 0.8320 0.4174 1
O O48 1 0.5635 0.4782 0.4168 1
O O49 1 0.5657 0.4790 0.7496 1
O O50 1 0.5683 0.4697 0.0813 1
O O51 1 0.6185 0.0938 0.4163 1
O O52 1 0.6188 0.0946 0.7499 1
O O53 1 0.6601 0.0981 0.0834 1
O O54 1 0.7878 0.6841 0.1876 1
O O55 1 0.7889 0.6925 0.8542 1
O O56 1 0.7938 0.6925 0.3129 1
O O57 1 0.7953 0.6896 0.5213 1
O O58 1 0.7975 0.6902 0.6462 1
O O59 1 0.8261 0.6908 0.9788 1
O O60 1 0.8711 0.4255 0.2530 1
O O61 1 0.8721 0.4262 0.9132 1
O O62 1 0.8768 0.4262 0.5832 1
O O63 1 0.9415 0.9102 0.0842 1
O O64 1 0.9483 0.9311 0.4176 1
O O65 1 0.9486 0.9319 0.7501 1
] | 0.03 | 0.074 | 0.0252 | 0.0737 |
MP | MgSi2O5 | data_[Mg4Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.9443]
_cell_length_b [7.7349]
_cell_length_c [5.3566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MgSi2O5]
_chemical_formula_sum '[Mg4 Si8 O20]'
_cell_volume [287.7214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1456 0.3389 0.0000 1
Si Si1 4 0.0000 0.0000 0.2450 1
Si Si2 4 0.1128 0.6460 0.5000 1
O O3 8 0.1134 0.7949 0.2606 1
O O4 4 0.0000 0.5000 0.2877 1
O O5 4 0.1552 0.0634 0.0000 1
O O6 4 0.1556 0.0748 0.5000 1
] | 5.31 | 0.17 | 0.6882 | 0.1384 |
MP | CaUO4 | data_[Ca2U2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1186]
_cell_length_b [4.2521]
_cell_length_c [6.2030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaUO4]
_chemical_formula_sum '[Ca2 U2 O8]'
_cell_volume [144.5637]
_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 0.0000 0.0000 0.5000 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 4 0.2258 0.5000 0.1024 1
O O3 4 0.2497 0.0000 0.3381 1
] | 1.779 | 0.296 | 0.4296 | 0.2068 |
MP | Li8NiO5F | data_[Li16Ni2O10F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [5.5143]
_cell_length_b [5.5143]
_cell_length_c [10.8509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Li8NiO5F]
_chemical_formula_sum '[Li16 Ni2 O10 F2]'
_cell_volume [285.7446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0187 0.6381 0.1211 1
Li Li1 6 0.0235 0.3121 0.2725 1
Li Li2 2 0.3333 0.6667 0.4148 1
Li Li3 2 0.3333 0.6667 0.9262 1
Ni Ni4 2 0.0000 0.0000 0.4886 1
O O5 6 0.0016 0.6801 0.9478 1
O O6 2 0.0000 0.0000 0.1711 1
O O7 2 0.3333 0.6667 0.2128 1
F F8 2 0.3333 0.6667 0.7082 1
] | 2.081 | 0.032 | 0.464 | 0.0383 |
MP | Ba2Br2O | data_[Ba8Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.5087]
_cell_length_b [13.1515]
_cell_length_c [6.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ba2Br2O]
_chemical_formula_sum '[Ba8 Br8 O4]'
_cell_volume [666.0799]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1877 0.0971 0.5000 1
Br Br1 8 0.1491 0.6473 0.0000 1
O O2 4 0.0000 0.0000 0.2500 1
] | 3.268 | 0.0 | 0.5687 | 0.0 |
MP | TeAs(ClF2)3 | data_[Te4As4Cl12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
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 [P2_1/c]
_cell_length_a [9.0504]
_cell_length_b [10.2458]
_cell_length_c [11.7476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeAs(ClF2)3]
_chemical_formula_sum '[Te4 As4 Cl12 F24]'
_cell_volume [955.3479]
_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
[
Te Te0 4 0.2558 0.1410 0.3194 1
As As1 4 0.3860 0.7085 0.7763 1
Cl Cl2 4 0.0260 0.1512 0.1138 1
Cl Cl3 4 0.1062 0.0721 0.4223 1
Cl Cl4 4 0.2570 0.1402 0.8649 1
F F5 4 0.1897 0.6384 0.7456 1
F F6 4 0.2983 0.7184 0.1226 1
F F7 4 0.3480 0.6526 0.3448 1
F F8 4 0.4083 0.2314 0.1857 1
F F9 4 0.4282 0.5632 0.7158 1
F F10 4 0.4810 0.6310 0.9354 1
] | 3.975 | 0.0 | 0.6162 | 0.0 |
MP | Sr3(FeO3)2 | data_[Sr6Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9584]
_cell_length_b [3.9584]
_cell_length_c [20.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr3(FeO3)2]
_chemical_formula_sum '[Sr6 Fe4 O12]'
_cell_volume [316.1252]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3196 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.1027 1
O O3 8 0.0000 0.5000 0.0845 1
O O4 4 0.0000 0.0000 0.1971 1
] | 0.32 | 0.0 | 0.1514 | 0.0 |
MP | Ca11Sn3C8 | data_[Ca44Sn12C32]
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
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2506]
_cell_length_b [10.7233]
_cell_length_c [14.2790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca11Sn3C8]
_chemical_formula_sum '[Ca44 Sn12 C32]'
_cell_volume [1953.3616]
_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 0.0186 0.2467 0.2740 1
Ca Ca1 4 0.0257 0.7299 0.4856 1
Ca Ca2 4 0.1078 0.0042 0.6464 1
Ca Ca3 4 0.1440 0.5036 0.6649 1
Ca Ca4 4 0.2607 0.2010 0.5395 1
Ca Ca5 4 0.2655 0.6978 0.3424 1
Ca Ca6 4 0.2973 0.1633 0.8286 1
Ca Ca7 4 0.3056 0.6574 0.0722 1
Ca Ca8 4 0.3899 0.0077 0.3512 1
Ca Ca9 4 0.3903 0.5066 0.5950 1
Ca Ca10 4 0.4955 0.2480 0.7299 1
Sn Sn11 4 0.1345 0.0186 0.9156 1
Sn Sn12 4 0.1444 0.5195 0.9006 1
Sn Sn13 4 0.4981 0.2485 0.9996 1
C C14 4 0.1330 0.2397 0.6583 1
C C15 4 0.1404 0.7299 0.1583 1
C C16 4 0.2258 0.2049 0.1835 1
C C17 4 0.2318 0.7107 0.6798 1
C C18 4 0.3206 0.1549 0.2032 1
C C19 4 0.3259 0.6585 0.7088 1
C C20 4 0.3360 0.0168 0.7015 1
C C21 4 0.4324 0.5097 0.2358 1
] | 0.659 | 0.0 | 0.2449 | 0.0 |
MP | LiSnPO4 | data_[Li4Sn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.5132]
_cell_length_b [5.3962]
_cell_length_c [7.4355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiSnPO4]
_chemical_formula_sum '[Li4 Sn4 P4 O16]'
_cell_volume [421.8249]
_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 0.1456 0.6855 0.2876 1
Sn Sn1 4 0.1520 0.6913 0.7853 1
P P2 4 0.0963 0.1770 0.5380 1
O O3 4 0.0452 0.7561 0.0708 1
O O4 4 0.1155 0.8969 0.4952 1
O O5 4 0.1451 0.3306 0.3715 1
O O6 4 0.1757 0.2374 0.7098 1
] | 3.325 | 0.082 | 0.5728 | 0.0798 |
MP | PPdSe | data_[P8Pd8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.9856]
_cell_length_b [5.8665]
_cell_length_c [5.9168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [PPdSe]
_chemical_formula_sum '[P8 Pd8 Se8]'
_cell_volume [520.1672]
_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
[
P P0 8 0.0728 0.3759 0.7852 1
Pd Pd1 8 0.1006 0.2579 0.1536 1
Se Se2 8 0.1466 0.1358 0.5394 1
] | 0.968 | 0.0 | 0.309 | 0.0 |
MP | CsPr(SO4)2 | data_[Cs4Pr4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [9.7221]
_cell_length_b [14.5415]
_cell_length_c [5.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [CsPr(SO4)2]
_chemical_formula_sum '[Cs4 Pr4 S8 O32]'
_cell_volume [778.5480]
_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 0.0773 0.2500 0.2500 1
Pr Pr1 4 0.2500 0.0000 0.8234 1
S S2 8 0.0861 0.5842 0.2380 1
O O3 8 0.0615 0.1119 0.7259 1
O O4 8 0.0973 0.0152 0.1949 1
O O5 8 0.1514 0.6016 0.9977 1
O O6 8 0.1586 0.6371 0.4335 1
] | 5.429 | 0.0 | 0.6938 | 0.0 |
MP | LiCoAsO4 | data_[Li4Co4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5987]
_cell_length_b [6.0496]
_cell_length_c [4.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCoAsO4]
_chemical_formula_sum '[Li4 Co4 As4 O16]'
_cell_volume [318.3012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Co Co1 4 0.2228 0.2500 0.0056 1
As As2 4 0.0955 0.7500 0.0620 1
O O3 8 0.1719 0.5301 0.2206 1
O O4 4 0.0527 0.2500 0.7932 1
O O5 4 0.0959 0.7500 0.7179 1
] | 1.405 | 0.003 | 0.3803 | 0.0058 |
MP | K2MoO4 | data_[K8Mo4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5572]
_cell_length_b [6.2299]
_cell_length_c [7.6701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2MoO4]
_chemical_formula_sum '[K8 Mo4 O16]'
_cell_volume [539.9370]
_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 0.0096 0.5000 0.2348 1
K K1 4 0.1567 0.0000 0.7491 1
Mo Mo2 4 0.1761 0.0000 0.2276 1
O O3 8 0.1428 0.2362 0.0778 1
O O4 4 0.0891 0.0000 0.3623 1
O O5 4 0.1671 0.5000 0.6163 1
] | 4.317 | 0.0 | 0.6366 | 0.0 |
MP | Sn3P2(NO5)2 | data_[Sn12P8N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
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 [Cmc2_1]
_cell_length_a [6.7214]
_cell_length_b [21.4443]
_cell_length_c [7.7487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sn3P2(NO5)2]
_chemical_formula_sum '[Sn12 P8 N8 O40]'
_cell_volume [1116.8701]
_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
[
Sn Sn0 8 0.2394 0.2524 0.3064 1
Sn Sn1 4 0.0000 0.1077 0.9540 1
P P2 4 0.0000 0.1532 0.5284 1
P P3 4 0.0000 0.3617 0.5533 1
N N4 8 0.1707 0.4679 0.9044 1
O O5 8 0.1841 0.3426 0.4386 1
O O6 8 0.1914 0.8011 0.0553 1
O O7 4 0.0000 0.1038 0.6691 1
O O8 4 0.0000 0.1357 0.3400 1
O O9 4 0.0000 0.2152 0.9089 1
O O10 4 0.0000 0.3130 0.7117 1
O O11 4 0.0000 0.4283 0.6018 1
O O12 4 0.0000 0.4506 0.9617 1
] | 0.022 | 0.612 | 0.0198 | 0.3371 |
MP | LiAlSiO4 | data_[Li3Al3Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.2902]
_cell_length_b [11.3220]
_cell_length_c [5.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiAlSiO4]
_chemical_formula_sum '[Li3 Al3 Si3 O12]'
_cell_volume [275.4082]
_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 1 0.0000 0.1962 0.0000 1
Li Li1 1 0.0000 0.6644 0.0000 1
Li Li2 1 0.0000 0.9717 0.0000 1
Al Al3 1 0.5000 0.0027 0.0000 1
Al Al4 1 0.5000 0.1676 0.5000 1
Al Al5 1 0.5000 0.6626 0.5000 1
Si Si6 1 0.0000 0.3373 0.5000 1
Si Si7 1 0.0000 0.8297 0.5000 1
Si Si8 1 0.5000 0.5002 0.0000 1
O O9 2 0.1846 0.7463 0.3958 1
O O10 2 0.1869 0.2560 0.3992 1
O O11 2 0.1970 0.9128 0.7824 1
O O12 2 0.2234 0.4186 0.7769 1
O O13 2 0.3523 0.0848 0.1764 1
O O14 2 0.3851 0.5820 0.1770 1
] | 4.698 | 0.03 | 0.6576 | 0.0364 |
MP | TlInHgS3 | data_[Tl8In8Hg8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2455]
_cell_length_b [4.0152]
_cell_length_c [21.8489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlInHgS3]
_chemical_formula_sum '[Tl8 In8 Hg8 S24]'
_cell_volume [1211.7683]
_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
[
Tl Tl0 8 0.0054 0.1057 0.9216 1
In In1 8 0.2430 0.9410 0.3244 1
Hg Hg2 4 0.0000 0.4325 0.2500 1
Hg Hg3 4 0.2500 0.2500 0.5000 1
S S4 8 0.1234 0.4387 0.3473 1
S S5 8 0.1500 0.0572 0.7033 1
S S6 8 0.1611 0.5843 0.5569 1
] | 1.473 | 0.015 | 0.3899 | 0.021 |
MP | KAsF6 | data_[K3As3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.5825]
_cell_length_b [7.5825]
_cell_length_c [7.4144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KAsF6]
_chemical_formula_sum '[K3 As3 F18]'
_cell_volume [369.1746]
_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
As As1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0880 0.8702 0.1403 1
] | 4.949 | 0.0 | 0.6706 | 0.0 |
MP | Cs2SbAuCl6 | data_[Cs8Sb4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8217]
_cell_length_b [10.8217]
_cell_length_c [10.8217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2SbAuCl6]
_chemical_formula_sum '[Cs8 Sb4 Au4 Cl24]'
_cell_volume [1267.3374]
_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
Sb Sb1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2473 1
] | 0.404 | 0.087 | 0.1778 | 0.0835 |
MP | LiFePO4 | data_[Li12Fe12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.7326]
_cell_length_b [8.3781]
_cell_length_c [5.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li12 Fe12 P12 O48]'
_cell_volume [882.0420]
_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 4 0.0826 0.9161 0.2450 1
Li Li1 4 0.0843 0.4138 0.7319 1
Li Li2 4 0.2492 0.5871 0.2295 1
Fe Fe3 4 0.0002 0.7491 0.7348 1
Fe Fe4 4 0.1666 0.2512 0.2362 1
Fe Fe5 4 0.1667 0.7521 0.7367 1
P P6 4 0.0827 0.6011 0.2339 1
P P7 4 0.0836 0.1003 0.7362 1
P P8 4 0.2496 0.9020 0.2378 1
O O9 4 0.0146 0.4976 0.2334 1
O O10 4 0.0161 0.9954 0.7355 1
O O11 4 0.0829 0.7150 0.4572 1
O O12 4 0.0832 0.7148 0.0113 1
O O13 4 0.0832 0.2149 0.9582 1
O O14 4 0.0834 0.2136 0.5123 1
O O15 4 0.1505 0.4968 0.2360 1
O O16 4 0.1519 0.9980 0.7368 1
O O17 4 0.1816 0.0053 0.2379 1
O O18 4 0.1826 0.5060 0.7362 1
O O19 4 0.2497 0.7871 0.0155 1
O O20 4 0.2499 0.7890 0.4615 1
] | 3.772 | 0.016 | 0.6034 | 0.0221 |
MP | Ba2YI7 | data_[Ba8Y4I28]
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 [Pnma]
_cell_length_a [14.9588]
_cell_length_b [8.7431]
_cell_length_c [16.3021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2YI7]
_chemical_formula_sum '[Ba8 Y4 I28]'
_cell_volume [2132.0906]
_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 0.2363 0.2500 0.5385 1
Ba Ba1 4 0.2467 0.7500 0.7395 1
Y Y2 4 0.0624 0.7500 0.2884 1
I I3 8 0.0865 0.0227 0.6569 1
I I4 8 0.1073 0.5262 0.1476 1
I I5 8 0.1812 0.5294 0.3842 1
I I6 4 0.1033 0.7500 0.8949 1
] | 2.532 | 0.091 | 0.5085 | 0.0864 |
MP | AcBO3 | data_[Ac1B1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7217]
_cell_length_b [3.7217]
_cell_length_c [3.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AcBO3]
_chemical_formula_sum '[Ac1 B1 O3]'
_cell_volume [51.5481]
_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
[
Ac Ac0 1 0.0000 0.0000 0.0000 1
B B1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.807 | 0.792 | 0.2774 | 0.3956 |
MP | AlIn3(CuSe2)4 | data_[Al1In3Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8296]
_cell_length_b [7.1160]
_cell_length_c [10.8881]
_cell_angle_alpha [77.5640]
_cell_angle_beta [74.4702]
_cell_angle_gamma [65.8241]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlIn3(CuSe2)4]
_chemical_formula_sum '[Al1 In3 Cu4 Se8]'
_cell_volume [394.1309]
_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
[
Al Al0 1 0.2502 0.3751 0.1249 1
In In1 1 0.2498 0.8749 0.6250 1
In In2 1 0.4968 0.2508 0.7527 1
In In3 1 0.5032 0.7493 0.2471 1
Cu Cu4 1 0.0001 0.4994 0.4984 1
Cu Cu5 1 0.7493 0.6230 0.8771 1
Cu Cu6 1 0.7506 0.1270 0.3729 1
Cu Cu7 1 0.9998 0.0006 0.0016 1
Se Se8 1 0.0932 0.8124 0.4363 1
Se Se9 1 0.1031 0.3156 0.9517 1
Se Se10 1 0.3641 0.6813 0.0516 1
Se Se11 1 0.3761 0.2046 0.5465 1
Se Se12 1 0.6278 0.0843 0.1831 1
Se Se13 1 0.6600 0.5616 0.6870 1
Se Se14 1 0.8747 0.9210 0.8300 1
Se Se15 1 0.9012 0.4192 0.3140 1
] | 0.043 | 0.006 | 0.0335 | 0.0101 |
MP | Li2Ni(PS3)2 | data_[Li2Ni1P2S6]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9875]
_cell_length_b [5.9924]
_cell_length_c [7.2935]
_cell_angle_alpha [82.4721]
_cell_angle_beta [74.2191]
_cell_angle_gamma [60.0550]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Ni(PS3)2]
_chemical_formula_sum '[Li2 Ni1 P2 S6]'
_cell_volume [218.2054]
_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 0.5748 0.0041 0.5114 1
Li Li1 1 0.6690 0.6668 0.0038 1
Ni Ni2 1 0.3411 0.3316 0.0038 1
P P3 1 0.0642 0.9979 0.8377 1
P P4 1 0.9628 0.0013 0.1500 1
S S5 1 0.1162 0.3119 0.7639 1
S S6 1 0.2572 0.0256 0.2183 1
S S7 1 0.4015 0.6575 0.7664 1
S S8 1 0.5940 0.3152 0.2286 1
S S9 1 0.7317 0.0219 0.7887 1
S S10 1 0.9541 0.6662 0.2273 1
] | 0.648 | 0.027 | 0.2423 | 0.0335 |
MP | Li3Mn5(PO4)6 | data_[Li12Mn20P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.1949]
_cell_length_b [30.6409]
_cell_length_c [11.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Mn5(PO4)6]
_chemical_formula_sum '[Li12 Mn20 P24 O96]'
_cell_volume [2119.3944]
_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 0.1527 0.3657 0.0489 1
Li Li1 4 0.0000 0.0385 0.2500 1
Mn Mn2 8 0.2465 0.4486 0.4090 1
Mn Mn3 4 0.0000 0.1871 0.2500 1
Mn Mn4 4 0.0000 0.1896 0.7500 1
Mn Mn5 4 0.2500 0.2500 0.5000 1
P P6 8 0.1424 0.1474 0.4990 1
P P7 8 0.2369 0.0254 0.8665 1
P P8 4 0.0000 0.2805 0.2500 1
P P9 4 0.0000 0.2817 0.7500 1
O O10 8 0.0190 0.1404 0.3807 1
O O11 8 0.0256 0.1505 0.8993 1
O O12 8 0.0259 0.2480 0.3570 1
O O13 8 0.0288 0.2487 0.6436 1
O O14 8 0.0531 0.0571 0.9054 1
O O15 8 0.0630 0.4460 0.1058 1
O O16 8 0.1897 0.3897 0.4767 1
O O17 8 0.1905 0.3126 0.2321 1
O O18 8 0.1934 0.3123 0.7732 1
O O19 8 0.2096 0.3115 0.5024 1
O O20 8 0.2258 0.0127 0.7297 1
O O21 8 0.2265 0.0190 0.4276 1
] | 0.281 | 0.048 | 0.1382 | 0.0526 |
MP | MgAsH16NO10 | data_[Mg2As2H32N2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1416]
_cell_length_b [6.1782]
_cell_length_c [13.4723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3549]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MgAsH16NO10]
_chemical_formula_sum '[Mg2 As2 H32 N2 O20]'
_cell_volume [507.6149]
_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 0.3765 0.3751 0.3753 1
As As1 2 0.0028 0.0048 0.5038 1
H H2 2 0.2010 0.3944 0.5171 1
H H3 2 0.2067 0.2897 0.7058 1
H H4 2 0.2679 0.3640 0.0060 1
H H5 2 0.3342 0.1812 0.8333 1
H H6 2 0.3818 0.0011 0.9949 1
H H7 2 0.3895 0.2104 0.1848 1
H H8 2 0.6075 0.0033 0.9945 1
H H9 2 0.6216 0.1759 0.3009 1
H H10 2 0.6296 0.4626 0.7392 1
H H11 2 0.6892 0.3548 0.6446 1
H H12 2 0.7430 0.3689 0.0086 1
H H13 2 0.7867 0.2289 0.7783 1
H H14 2 0.8339 0.3913 0.5172 1
H H15 2 0.8839 0.4766 0.7628 1
H H16 2 0.9824 0.2100 0.1862 1
H H17 2 0.9852 0.1697 0.3038 1
N N18 2 0.7470 0.3772 0.7320 1
O O19 2 0.0475 0.2674 0.2682 1
O O20 2 0.0581 0.2640 0.5603 1
O O21 2 0.2506 0.1216 0.0514 1
O O22 2 0.2865 0.4811 0.4904 1
O O23 2 0.2928 0.3201 0.7917 1
O O24 2 0.4536 0.0565 0.4525 1
O O25 2 0.4899 0.2734 0.2650 1
O O26 2 0.6955 0.4754 0.4954 1
O O27 2 0.8508 0.1244 0.0521 1
O O28 2 0.8542 0.0170 0.3538 1
] | 4.493 | 0.0 | 0.6465 | 0.0 |
MP | K2Hg3(GeS4)2 | data_[K4Hg6Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7955]
_cell_length_b [8.7065]
_cell_length_c [9.8857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2Hg3(GeS4)2]
_chemical_formula_sum '[K4 Hg6 Ge4 S16]'
_cell_volume [840.2358]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2165 0.1497 0.2301 1
Hg Hg1 2 0.0000 0.3601 0.5000 1
Hg Hg2 2 0.0000 0.5241 0.0000 1
Hg Hg3 2 0.0000 0.8431 0.5000 1
Ge Ge4 4 0.2326 0.6627 0.2748 1
S S5 4 0.0384 0.8025 0.2587 1
S S6 4 0.0808 0.3127 0.7392 1
S S7 4 0.2352 0.5204 0.0813 1
S S8 4 0.2498 0.5201 0.4584 1
] | 1.551 | 0.0 | 0.4006 | 0.0 |
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