Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Cs2Ge(TeO4)3 | data_[Cs6Ge3Te9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3001]
_cell_length_b [7.3001]
_cell_length_c [17.2553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2Ge(TeO4)3]
_chemical_formula_sum '[Cs6 Ge3 Te9 O36]'
_cell_volume [796.3598]
_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
[
Cs Cs0 6 0.0000 0.0000 0.3726 1
Ge Ge1 3 0.0000 0.0000 0.0000 1
Te Te2 9 0.0000 0.5000 0.5000 1
O O3 18 0.0714 0.5357 0.8608 1
O O4 18 0.0755 0.5377 0.6072 1
] | 0.674 | 0.2484 |
MP | Rb3La(Cl3O)2 | data_[Rb18La6Cl36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.4465]
_cell_length_b [12.4465]
_cell_length_c [16.8758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Rb3La(Cl3O)2]
_chemical_formula_sum '[Rb18 La6 Cl36 O12]'
_cell_volume [2264.0632]
_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
[
Rb Rb0 12 0.0658 0.4437 0.1146 1
Rb Rb1 4 0.3333 0.6667 0.6092 1
Rb Rb2 2 0.0000 0.0000 0.0000 1
La La3 6 0.0379 0.2325 0.7500 1
Cl Cl4 12 0.0292 0.1763 0.1509 1
Cl Cl5 12 0.1258 0.7041 0.0316 1
Cl Cl6 6 0.1275 0.6646 0.2500 1
Cl Cl7 6 0.1734 0.7202 0.7500 1
O O8 12 0.0270 0.3645 0.6402 1
] | 1.198 | 0.3487 |
MP | Nd(BO2)9 | data_[Nd4B36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [7.8855]
_cell_length_b [16.4097]
_cell_length_c [12.6955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.3606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd(BO2)9]
_chemical_formula_sum '[Nd4 B36 O72]'
_cell_volume [1288.1346]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.3711 0.7109 0.6384 1
B B1 4 0.0346 0.2079 0.8632 1
B B2 4 0.0944 0.1949 0.2237 1
B B3 4 0.2047 0.2458 0.5924 1
B B4 4 0.2378 0.0621 0.3341 1
B B5 4 0.2652 0.7346 0.8755 1
B B6 4 0.3461 0.0985 0.9693 1
B B7 4 0.3497 0.1784 0.4847 1
B B8 4 0.4201 0.5946 0.2766 1
B B9 4 0.4367 0.5349 0.6030 1
O O10 4 0.0328 0.2184 0.9769 1
O O11 4 0.1139 0.5771 0.9889 1
O O12 4 0.1261 0.1089 0.2209 1
O O13 4 0.1302 0.7202 0.3876 1
O O14 4 0.1390 0.1356 0.8674 1
O O15 4 0.1447 0.2176 0.3563 1
O O16 4 0.1972 0.7084 0.7527 1
O O17 4 0.2435 0.2433 0.2129 1
O O18 4 0.2532 0.5219 0.8248 1
O O19 4 0.2979 0.5666 0.6331 1
O O20 4 0.3074 0.0111 0.9771 1
O O21 4 0.3196 0.6416 0.1612 1
O O22 4 0.3403 0.0924 0.4612 1
O O23 4 0.3499 0.1952 0.5984 1
O O24 4 0.3991 0.5108 0.2746 1
O O25 4 0.4595 0.1367 0.1038 1
O O26 4 0.4630 0.7178 0.9954 1
O O27 4 0.4768 0.1059 0.9220 1
] | 0.025 | 0.0219 |
MP | CaB2H10O9 | data_[Ca2B4H20O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5290]
_cell_length_b [7.8264]
_cell_length_c [8.1325]
_cell_angle_alpha [69.0715]
_cell_angle_beta [68.4350]
_cell_angle_gamma [73.7884]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaB2H10O9]
_chemical_formula_sum '[Ca2 B4 H20 O18]'
_cell_volume [355.7031]
_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 0.4046 0.9974 0.7640 1
B B1 2 0.1502 0.0025 0.2074 1
B B2 2 0.3757 0.6793 0.1581 1
H H3 2 0.0069 0.8224 0.9927 1
H H4 2 0.0892 0.2314 0.2997 1
H H5 2 0.1020 0.0753 0.5573 1
H H6 2 0.1218 0.5196 0.3074 1
H H7 2 0.1949 0.5695 0.5226 1
H H8 2 0.2377 0.5085 0.7258 1
H H9 2 0.2902 0.3053 0.9511 1
H H10 2 0.3240 0.5995 0.9600 1
H H11 2 0.3513 0.7472 0.5775 1
H H12 2 0.4093 0.3265 0.3958 1
O O13 2 0.0683 0.0584 0.6904 1
O O14 2 0.1396 0.5922 0.6476 1
O O15 2 0.1459 0.1189 0.0159 1
O O16 2 0.1975 0.1140 0.3024 1
O O17 2 0.2596 0.5342 0.3200 1
O O18 2 0.2945 0.7149 0.9970 1
O O19 2 0.3467 0.8549 0.1943 1
O O20 2 0.3820 0.4054 0.8793 1
O O21 2 0.4901 0.7908 0.5564 1
] | 5.252 | 0.6855 |
MP | CsPH3O4F | data_[Cs8P8H24O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9703]
_cell_length_b [9.5987]
_cell_length_c [15.1258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CsPH3O4F]
_chemical_formula_sum '[Cs8 P8 H24 O32 F8]'
_cell_volume [1157.1933]
_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 8 0.2042 0.5701 0.1648 1
P P1 8 0.1907 0.7018 0.4388 1
H H2 8 0.0178 0.1629 0.9636 1
H H3 8 0.0544 0.7013 0.8024 1
H H4 8 0.2227 0.5165 0.9270 1
O O5 8 0.0524 0.7102 0.3689 1
O O6 8 0.1111 0.6572 0.5305 1
O O7 8 0.1774 0.0827 0.4171 1
O O8 8 0.2080 0.1638 0.9492 1
F F9 8 0.0466 0.6353 0.7464 1
] | 5.766 | 0.709 |
MP | Li5(FeO2)4 | data_[Li20Fe16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.0353]
_cell_length_b [10.3920]
_cell_length_c [9.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5(FeO2)4]
_chemical_formula_sum '[Li20 Fe16 O32]'
_cell_volume [622.0687]
_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 0.0068 0.1965 0.5433 1
Li Li1 4 0.2078 0.4025 0.5430 1
Li Li2 4 0.2964 0.0987 0.0397 1
Li Li3 4 0.4965 0.1662 0.2599 1
Li Li4 4 0.4981 0.4986 0.9740 1
Fe Fe5 4 0.2419 0.4139 0.2720 1
Fe Fe6 4 0.2514 0.0848 0.7740 1
Fe Fe7 4 0.4939 0.1694 0.5150 1
Fe Fe8 4 0.4979 0.3325 0.7732 1
O O9 4 0.0091 0.4882 0.1434 1
O O10 4 0.0099 0.3280 0.3929 1
O O11 4 0.2349 0.2517 0.1493 1
O O12 4 0.2420 0.0898 0.4018 1
O O13 4 0.2493 0.4152 0.8932 1
O O14 4 0.2668 0.2496 0.6505 1
O O15 4 0.4834 0.4950 0.6629 1
O O16 4 0.4919 0.3358 0.3975 1
] | 1.072 | 0.3277 |
MP | TaTiNb2 | data_[Ta2Ti2Nb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3452]
_cell_length_b [11.2284]
_cell_length_c [15.8662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaTiNb2]
_chemical_formula_sum '[Ta2 Ti2 Nb4]'
_cell_volume [1664.8819]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.5000 0.5000 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Nb Nb2 4 0.2457 0.0000 0.0000 1
] | 0.1 | 0.0644 |
MP | Li5Al(SiO4)2 | data_[Li10Al2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.2747]
_cell_length_b [7.3331]
_cell_length_c [6.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Al(SiO4)2]
_chemical_formula_sum '[Li10 Al2 Si4 O16]'
_cell_volume [338.2805]
_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 0.1896 0.9897 0.7604 1
Li Li1 2 0.0000 0.3262 0.0000 1
Li Li2 2 0.0000 0.6846 0.0000 1
Li Li3 2 0.0000 0.6935 0.5000 1
Al Al4 2 0.0000 0.3233 0.5000 1
Si Si5 4 0.1759 0.9947 0.2482 1
O O6 4 0.0276 0.8297 0.2525 1
O O7 4 0.0471 0.1862 0.2769 1
O O8 4 0.1854 0.4798 0.5381 1
O O9 4 0.2014 0.5061 0.9637 1
] | 4.56 | 0.6501 |
MP | SbH12C4NF4 | data_[Sb4H48C16N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4705]
_cell_length_b [10.0236]
_cell_length_c [18.4745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbH12C4NF4]
_chemical_formula_sum '[Sb4 H48 C16 N4 F16]'
_cell_volume [1012.3853]
_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
[
Sb Sb0 4 0.4819 0.6487 0.0773 1
H H1 4 0.0456 0.1065 0.2651 1
H H2 4 0.0470 0.6377 0.8269 1
H H3 4 0.0635 0.6487 0.6298 1
H H4 4 0.0793 0.1082 0.9556 1
H H5 4 0.1871 0.5220 0.5747 1
H H6 4 0.2370 0.0024 0.8255 1
H H7 4 0.2650 0.7158 0.8872 1
H H8 4 0.2744 0.0400 0.2079 1
H H9 4 0.2758 0.7436 0.7909 1
H H10 4 0.2772 0.2121 0.2313 1
H H11 4 0.2796 0.5763 0.4108 1
H H12 4 0.3617 0.1577 0.6472 1
C C13 4 0.0167 0.5669 0.5928 1
C C14 4 0.1388 0.5404 0.3719 1
C C15 4 0.1538 0.7295 0.8371 1
C C16 4 0.1576 0.1271 0.2170 1
N N17 4 0.0073 0.1569 0.1522 1
F F18 4 0.1309 0.6228 0.0659 1
F F19 4 0.3769 0.0679 0.6626 1
F F20 4 0.4591 0.7414 0.6624 1
F F21 4 0.4763 0.7048 0.5091 1
] | 1.678 | 0.4171 |
MP | Li6Ni3P6WO24 | data_[Li6Ni3P6W1O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6991]
_cell_length_b [8.7536]
_cell_length_c [8.7545]
_cell_angle_alpha [60.4812]
_cell_angle_beta [60.2993]
_cell_angle_gamma [60.5277]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Ni3P6WO24]
_chemical_formula_sum '[Li6 Ni3 P6 W1 O24]'
_cell_volume [476.0251]
_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 0.0383 0.0260 0.0178 1
Li Li1 1 0.3192 0.8419 0.6343 1
Li Li2 1 0.4707 0.4978 0.4891 1
Li Li3 1 0.6334 0.3243 0.8391 1
Li Li4 1 0.7511 0.1558 0.3516 1
Li Li5 1 0.8435 0.6345 0.3193 1
Ni Ni6 1 0.1457 0.1496 0.1431 1
Ni Ni7 1 0.3553 0.3624 0.3516 1
Ni Ni8 1 0.6482 0.6493 0.6482 1
P P9 1 0.0473 0.7473 0.4415 1
P P10 1 0.2493 0.5377 0.9598 1
P P11 1 0.4458 0.0489 0.7422 1
P P12 1 0.5409 0.9624 0.2510 1
P P13 1 0.7452 0.4455 0.0453 1
P P14 1 0.9560 0.2482 0.5340 1
W W15 1 0.8526 0.8504 0.8531 1
O O16 1 0.0480 0.9220 0.2706 1
O O17 1 0.0868 0.7375 0.9050 1
O O18 1 0.1314 0.2636 0.5129 1
O O19 1 0.1949 0.3859 0.9876 1
O O20 1 0.2338 0.5947 0.4451 1
O O21 1 0.2646 0.0815 0.9002 1
O O22 1 0.2680 0.5323 0.1252 1
O O23 1 0.3792 0.0036 0.2025 1
O O24 1 0.4151 0.5626 0.7726 1
O O25 1 0.4751 0.8936 0.6877 1
O O26 1 0.4806 0.2210 0.5728 1
O O27 1 0.5494 0.1209 0.2722 1
O O28 1 0.5628 0.7747 0.4141 1
O O29 1 0.5898 0.4489 0.2331 1
O O30 1 0.6169 0.9726 0.8178 1
O O31 1 0.6860 0.4791 0.8922 1
O O32 1 0.7373 0.9057 0.0854 1
O O33 1 0.7729 0.4146 0.5642 1
O O34 1 0.8169 0.6136 0.9804 1
O O35 1 0.8950 0.6835 0.4771 1
O O36 1 0.9035 0.2605 0.0727 1
O O37 1 0.9076 0.0846 0.7340 1
O O38 1 0.9655 0.1980 0.3860 1
O O39 1 0.9761 0.8123 0.6185 1
] | 2.205 | 0.4769 |
MP | GaSi3C3N | data_[Ga1Si3C3N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1056]
_cell_length_b [3.1117]
_cell_length_c [5.3989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [GaSi3C3N]
_chemical_formula_sum '[Ga1 Si3 C3 N1]'
_cell_volume [85.7721]
_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
[
Ga Ga0 1 0.4915 0.5000 0.8367 1
Si Si1 1 0.5026 0.0000 0.3347 1
Si Si2 1 0.9918 0.0000 0.6627 1
Si Si3 1 0.9986 0.5000 0.1691 1
C C4 1 0.0961 0.5000 0.8307 1
C C5 1 0.1282 0.0000 0.3355 1
C C6 1 0.6291 0.5000 0.1846 1
N N7 1 0.6339 0.0000 0.6460 1
] | 2.599 | 0.5145 |
MP | TcO2F3 | data_[Tc8O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0718]
_cell_length_b [8.1123]
_cell_length_c [11.9684]
_cell_angle_alpha [88.6913]
_cell_angle_beta [89.7280]
_cell_angle_gamma [85.0984]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TcO2F3]
_chemical_formula_sum '[Tc8 O16 F24]'
_cell_volume [780.6297]
_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
[
Tc Tc0 2 0.0500 0.2152 0.9056 1
Tc Tc1 2 0.0863 0.2487 0.3701 1
Tc Tc2 2 0.4463 0.2475 0.1211 1
Tc Tc3 2 0.4686 0.2736 0.5853 1
O O4 2 0.0198 0.2200 0.5027 1
O O5 2 0.0915 0.7388 0.7044 1
O O6 2 0.1332 0.3808 0.8472 1
O O7 2 0.1332 0.7865 0.1614 1
O O8 2 0.4057 0.7837 0.9781 1
O O9 2 0.4179 0.0842 0.6272 1
O O10 2 0.4240 0.6648 0.3045 1
O O11 2 0.4473 0.6848 0.7705 1
F F12 2 0.0311 0.6856 0.9637 1
F F13 2 0.1113 0.4753 0.3745 1
F F14 2 0.1563 0.0269 0.3442 1
F F15 2 0.1707 0.0526 0.8225 1
F F16 2 0.2250 0.2749 0.2215 1
F F17 2 0.2654 0.3911 0.6194 1
F F18 2 0.2663 0.1705 0.0083 1
F F19 2 0.3362 0.2428 0.4331 1
F F20 2 0.3524 0.4537 0.0688 1
F F21 2 0.3534 0.7919 0.5077 1
F F22 2 0.4369 0.0282 0.1683 1
F F23 1 0.0000 0.0000 0.0000 1
F F24 1 0.5000 0.5000 0.5000 1
] | 2.526 | 0.5079 |
MP | AlIO | data_[Al4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [5.8512]
_cell_length_b [9.8307]
_cell_length_c [5.1044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [AlIO]
_chemical_formula_sum '[Al4 I4 O4]'
_cell_volume [293.6121]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0988 0.0763 0.9904 1
I I1 4 0.0015 0.6842 0.5924 1
O O2 4 0.1280 0.0276 0.6462 1
] | 1.657 | 0.4144 |
MP | Li3V6N11 | data_[Li6V12N22]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [10.5524]
_cell_length_b [10.5524]
_cell_length_c [5.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Li3V6N11]
_chemical_formula_sum '[Li6 V12 N22]'
_cell_volume [579.1014]
_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 0.1916 0.3084 0.8567 1
Li Li1 2 0.0000 0.0000 0.8741 1
V V2 8 0.0751 0.7874 0.5532 1
V V3 4 0.1189 0.6189 0.0767 1
N N4 8 0.0720 0.7663 0.2147 1
N N5 8 0.0835 0.1760 0.6519 1
N N6 4 0.1479 0.6479 0.7216 1
N N7 2 0.0000 0.5000 0.1049 1
] | 0.761 | 0.2677 |
MP | CaS2(ClO3)2 | data_[Ca8S16Cl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.3896]
_cell_length_b [17.6381]
_cell_length_c [10.4463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaS2(ClO3)2]
_chemical_formula_sum '[Ca8 S16 Cl16 O48]'
_cell_volume [1730.0661]
_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
[
Ca Ca0 8 0.1390 0.6284 0.0981 1
S S1 8 0.0319 0.2464 0.1496 1
S S2 8 0.2215 0.0309 0.3872 1
Cl Cl3 8 0.1191 0.1679 0.7570 1
Cl Cl4 8 0.1417 0.5836 0.5122 1
O O5 8 0.0432 0.7151 0.9533 1
O O6 8 0.0623 0.7066 0.2626 1
O O7 8 0.0856 0.0695 0.4038 1
O O8 8 0.1522 0.2011 0.1058 1
O O9 8 0.2147 0.5413 0.2611 1
O O10 8 0.2200 0.5480 0.9298 1
] | 4.719 | 0.6587 |
MP | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.1141]
_cell_length_b [5.0812]
_cell_length_c [4.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [94.6398]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.1523 0.2500 1
O O1 8 0.2309 0.1176 0.5800 1
] | 5.239 | 0.6848 |
MP | K3Nd(PS4)2 | data_[K12Nd4P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2468]
_cell_length_b [17.2413]
_cell_length_c [9.6693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Nd(PS4)2]
_chemical_formula_sum '[K12 Nd4 P8 S32]'
_cell_volume [1541.3965]
_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 0.1230 0.7071 0.1250 1
K K1 4 0.2675 0.0303 0.4861 1
K K2 4 0.3817 0.2120 0.8704 1
Nd Nd3 4 0.2276 0.5146 0.5254 1
P P4 4 0.0045 0.0996 0.7565 1
P P5 4 0.4753 0.5977 0.2806 1
S S6 4 0.0351 0.1197 0.9670 1
S S7 4 0.0548 0.5165 0.2420 1
S S8 4 0.1183 0.1745 0.6400 1
S S9 4 0.2140 0.6131 0.7734 1
S S10 4 0.3139 0.1266 0.1704 1
S S11 4 0.3372 0.6563 0.4088 1
S S12 4 0.4348 0.6253 0.0805 1
S S13 4 0.4578 0.0203 0.8219 1
] | 2.476 | 0.5033 |
MP | LiHfAu2 | data_[Li2Hf2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6037]
_cell_length_b [11.3636]
_cell_length_c [16.0897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiHfAu2]
_chemical_formula_sum '[Li2 Hf2 Au4]'
_cell_volume [1938.7503]
_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
Hf Hf1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2486 0.5000 0.5000 1
] | 0.286 | 0.1399 |
MP | LiDy2Br5 | data_[Li4Dy8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Dy 1.2200 1.7500 1.1310
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3346]
_cell_length_b [6.8022]
_cell_length_c [7.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiDy2Br5]
_chemical_formula_sum '[Li4 Dy8 Br20]'
_cell_volume [864.8145]
_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 0.2500 0.2500 0.5000 1
Dy Dy1 8 0.0714 0.1901 0.0672 1
Br Br2 8 0.0897 0.4033 0.3990 1
Br Br3 8 0.2038 0.0609 0.8373 1
Br Br4 4 0.0000 0.1227 0.7500 1
] | 0.12 | 0.074 |
MP | Sr(BO4)2 | data_[Sr8B16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [8.3624]
_cell_length_b [15.6621]
_cell_length_c [10.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(BO4)2]
_chemical_formula_sum '[Sr8 B16 O64]'
_cell_volume [1240.2704]
_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
[
Sr Sr0 4 0.0090 0.6681 0.2715 1
Sr Sr1 4 0.4815 0.5888 0.7310 1
B B2 4 0.2148 0.0224 0.9282 1
B B3 4 0.2331 0.5065 0.9214 1
B B4 4 0.2758 0.7235 0.0727 1
B B5 4 0.2843 0.2381 0.0674 1
O O6 4 0.0261 0.0004 0.8700 1
O O7 4 0.0464 0.0189 0.3642 1
O O8 4 0.1861 0.6954 0.9276 1
O O9 4 0.1929 0.2229 0.9177 1
O O10 4 0.2014 0.6917 0.5799 1
O O11 4 0.2113 0.6715 0.1483 1
O O12 4 0.2125 0.1767 0.1258 1
O O13 4 0.2273 0.1770 0.5915 1
O O14 4 0.2801 0.5636 0.4239 1
O O15 4 0.2842 0.0833 0.8665 1
O O16 4 0.2852 0.5762 0.8618 1
O O17 4 0.3014 0.0764 0.4017 1
O O18 4 0.3094 0.0445 0.0767 1
O O19 4 0.3315 0.5149 0.0719 1
O O20 4 0.4610 0.7494 0.6323 1
O O21 4 0.4744 0.2417 0.6326 1
] | 0.225 | 0.1179 |
MP | CeSe2 | data_[Ce6Se12]
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 [R3m]
_cell_length_a [4.1904]
_cell_length_b [4.1904]
_cell_length_c [39.6297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce6 Se12]'
_cell_volume [602.6366]
_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
[
Ce Ce0 3 0.0000 0.0000 0.0833 1
Ce Ce1 3 0.0000 0.0000 0.9167 1
Se Se2 3 0.0000 0.0000 0.2117 1
Se Se3 3 0.0000 0.0000 0.3746 1
Se Se4 3 0.0000 0.0000 0.4587 1
Se Se5 3 0.0000 0.0000 0.6216 1
] | 0.362 | 0.165 |
MP | Li2Mn2OF4 | data_[Li8Mn8O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0203]
_cell_length_b [8.4916]
_cell_length_c [13.7219]
_cell_angle_alpha [98.3918]
_cell_angle_beta [90.0443]
_cell_angle_gamma [90.0178]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn2OF4]
_chemical_formula_sum '[Li8 Mn8 O4 F16]'
_cell_volume [463.4280]
_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 1 0.2406 0.7937 0.5120 1
Li Li1 1 0.2442 0.4057 0.9426 1
Li Li2 1 0.2548 0.4146 0.4333 1
Li Li3 1 0.2589 0.7850 0.0194 1
Li Li4 1 0.7370 0.2106 0.9893 1
Li Li5 1 0.7466 0.5881 0.5549 1
Li Li6 1 0.7525 0.5844 0.0475 1
Li Li7 1 0.7662 0.2151 0.5014 1
Mn Mn8 1 0.2351 0.0057 0.8428 1
Mn Mn9 1 0.2456 0.6681 0.7186 1
Mn Mn10 1 0.2546 0.6481 0.2345 1
Mn Mn11 1 0.2651 0.0204 0.3342 1
Mn Mn12 1 0.7380 0.9628 0.6645 1
Mn Mn13 1 0.7454 0.3948 0.7601 1
Mn Mn14 1 0.7543 0.3679 0.2692 1
Mn Mn15 1 0.7637 0.9657 0.1585 1
O O16 1 0.2385 0.9141 0.6915 1
O O17 1 0.2544 0.4243 0.2873 1
O O18 1 0.2628 0.9027 0.1889 1
O O19 1 0.7456 0.6039 0.7042 1
F F20 1 0.2389 0.1823 0.9670 1
F F21 1 0.2456 0.3881 0.7981 1
F F22 1 0.2459 0.7967 0.3755 1
F F23 1 0.2475 0.5860 0.5469 1
F F24 1 0.2515 0.7803 0.8788 1
F F25 1 0.2521 0.5743 0.0543 1
F F26 1 0.2604 0.1752 0.4665 1
F F27 1 0.7358 0.0805 0.8362 1
F F28 1 0.7426 0.8194 0.5271 1
F F29 1 0.7452 0.4129 0.9365 1
F F30 1 0.7481 0.2001 0.1292 1
F F31 1 0.7526 0.2042 0.6403 1
F F32 1 0.7539 0.4075 0.4466 1
F F33 1 0.7544 0.6069 0.1933 1
F F34 1 0.7574 0.8083 0.0276 1
F F35 1 0.7645 0.1017 0.3216 1
] | 1.821 | 0.4346 |
MP | SmAgS2 | data_[Sm8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7668]
_cell_length_b [7.7633]
_cell_length_c [13.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SmAgS2]
_chemical_formula_sum '[Sm8 Ag8 S16]'
_cell_volume [791.2908]
_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
[
Sm Sm0 2 0.0030 0.2570 0.2468 1
Sm Sm1 2 0.2470 0.5029 0.5034 1
Sm Sm2 2 0.2543 0.0049 0.0039 1
Sm Sm3 2 0.4966 0.2483 0.7469 1
Ag Ag4 2 0.0029 0.2532 0.6892 1
Ag Ag5 2 0.2448 0.5018 0.0438 1
Ag Ag6 2 0.2586 0.0008 0.5415 1
Ag Ag7 2 0.4984 0.2506 0.2015 1
S S8 2 0.0234 0.2789 0.0315 1
S S9 2 0.0299 0.7836 0.5373 1
S S10 2 0.2206 0.4768 0.7184 1
S S11 2 0.2219 0.5329 0.2888 1
S S12 2 0.2780 0.0279 0.2196 1
S S13 2 0.2781 0.9726 0.7888 1
S S14 2 0.4691 0.7230 0.0383 1
S S15 2 0.4754 0.2278 0.5308 1
] | 1.979 | 0.4528 |
MP | Na5VO5 | data_[Na20V4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.8594]
_cell_length_b [16.2954]
_cell_length_c [6.6741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Na5VO5]
_chemical_formula_sum '[Na20 V4 O20]'
_cell_volume [637.2456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2100 0.5828 0.0139 1
Na Na1 4 0.0000 0.2310 0.2500 1
Na Na2 4 0.3349 0.0846 0.2500 1
Na Na3 4 0.4887 0.2500 0.0000 1
V V4 4 0.2227 0.0934 0.7500 1
O O5 8 0.1642 0.1535 0.5383 1
O O6 4 0.0298 0.0119 0.7500 1
O O7 4 0.3504 0.6729 0.2500 1
O O8 4 0.4977 0.5558 0.7500 1
] | 2.281 | 0.4846 |
MP | GdYV2O8 | data_[Gd2Y2V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [7.2655]
_cell_length_b [7.2655]
_cell_length_c [6.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [GdYV2O8]
_chemical_formula_sum '[Gd2 Y2 V4 O16]'
_cell_volume [336.8924]
_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
[
Gd Gd0 2 0.0000 0.5000 0.7500 1
Y Y1 2 0.0000 0.0000 0.0000 1
V V2 2 0.0000 0.0000 0.5000 1
V V3 2 0.0000 0.5000 0.2500 1
O O4 8 0.0000 0.1825 0.6769 1
O O5 8 0.0000 0.3154 0.0766 1
] | 2.963 | 0.5453 |
MP | La(AuF4)3 | data_[La6Au18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.7638]
_cell_length_b [10.7638]
_cell_length_c [16.7712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [La(AuF4)3]
_chemical_formula_sum '[La6 Au18 F72]'
_cell_volume [1682.7782]
_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
[
La La0 6 0.0000 0.0000 0.2500 1
Au Au1 18 0.0000 0.4109 0.7500 1
F F2 36 0.0137 0.1636 0.3588 1
F F3 18 0.0000 0.2262 0.7500 1
F F4 18 0.0000 0.4092 0.2500 1
] | 2.17 | 0.4733 |
MP | Sr2MnNbO6 | data_[Sr4Mn2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.7421]
_cell_length_b [5.7421]
_cell_length_c [7.8853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2MnNbO6]
_chemical_formula_sum '[Sr4 Mn2 Nb2 O12]'
_cell_volume [259.9942]
_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 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2040 0.7166 0.0000 1
O O4 4 0.0000 0.0000 0.2568 1
] | 1.51 | 0.395 |
MP | VCuN2 | data_[V4Cu4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.3415]
_cell_length_b [6.2868]
_cell_length_c [5.3007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [VCuN2]
_chemical_formula_sum '[V4 Cu4 N8]'
_cell_volume [178.0021]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0818 0.1184 0.9904 1
Cu Cu1 4 0.0959 0.6350 0.0200 1
N N2 4 0.0665 0.1113 0.3403 1
N N3 4 0.0851 0.6373 0.3992 1
] | 0.002 | 0.0029 |
MP | Fe35O36 | data_[Fe35O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2669]
_cell_length_b [9.7476]
_cell_length_c [9.7829]
_cell_angle_alpha [101.6080]
_cell_angle_beta [108.5505]
_cell_angle_gamma [108.0641]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe35O36]
_chemical_formula_sum '[Fe35 O36]'
_cell_volume [751.1079]
_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
[
Fe Fe0 1 0.0046 0.7583 0.7636 1
Fe Fe1 1 0.1026 0.0779 0.7546 1
Fe Fe2 1 0.1104 0.5814 0.2495 1
Fe Fe3 1 0.1109 0.3226 0.9984 1
Fe Fe4 1 0.1141 0.8361 0.5043 1
Fe Fe5 1 0.2152 0.9170 0.2380 1
Fe Fe6 1 0.2212 0.1665 0.5031 1
Fe Fe7 1 0.2243 0.4152 0.7504 1
Fe Fe8 1 0.2261 0.6627 0.0002 1
Fe Fe9 1 0.3188 0.2372 0.2432 1
Fe Fe10 1 0.3283 0.0034 0.9995 1
Fe Fe11 1 0.3297 0.7478 0.7517 1
Fe Fe12 1 0.3371 0.5022 0.4998 1
Fe Fe13 1 0.4438 0.8318 0.5009 1
Fe Fe14 1 0.4442 0.5807 0.2492 1
Fe Fe15 1 0.4448 0.0850 0.7507 1
Fe Fe16 1 0.4483 0.3346 0.9991 1
Fe Fe17 1 0.5526 0.9182 0.2472 1
Fe Fe18 1 0.5536 0.4164 0.7480 1
Fe Fe19 1 0.5541 0.6681 0.0020 1
Fe Fe20 1 0.5550 0.1668 0.4979 1
Fe Fe21 1 0.6652 0.2493 0.2459 1
Fe Fe22 1 0.6653 0.4990 0.5022 1
Fe Fe23 1 0.6753 0.9957 0.0001 1
Fe Fe24 1 0.6816 0.7601 0.7545 1
Fe Fe25 1 0.7736 0.3379 0.9977 1
Fe Fe26 1 0.7760 0.8302 0.4944 1
Fe Fe27 1 0.7779 0.5822 0.2490 1
Fe Fe28 1 0.7808 0.0839 0.7590 1
Fe Fe29 1 0.8866 0.6777 0.0003 1
Fe Fe30 1 0.8897 0.1633 0.4999 1
Fe Fe31 1 0.8925 0.4182 0.7519 1
Fe Fe32 1 0.8992 0.9242 0.2476 1
Fe Fe33 1 0.9956 0.2432 0.2371 1
Fe Fe34 1 0.9963 0.5019 0.4983 1
O O35 1 0.0040 0.5082 0.0162 1
O O36 1 0.0056 0.7380 0.2566 1
O O37 1 0.1142 0.0882 0.2611 1
O O38 1 0.1157 0.5850 0.7460 1
O O39 1 0.1174 0.3396 0.5008 1
O O40 1 0.1208 0.8214 0.0019 1
O O41 1 0.2132 0.6601 0.4812 1
O O42 1 0.2146 0.4266 0.2481 1
O O43 1 0.2195 0.9151 0.7436 1
O O44 1 0.2449 0.1806 0.0027 1
O O45 1 0.3267 0.4957 0.9932 1
O O46 1 0.3304 0.2426 0.7528 1
O O47 1 0.3306 0.7431 0.2557 1
O O48 1 0.3433 0.0104 0.4914 1
O O49 1 0.4432 0.8423 0.0004 1
O O50 1 0.4491 0.3224 0.4962 1
O O51 1 0.4514 0.0884 0.2642 1
O O52 1 0.4544 0.5856 0.7552 1
O O53 1 0.5435 0.9134 0.7443 1
O O54 1 0.5505 0.6611 0.5012 1
O O55 1 0.5565 0.4205 0.2511 1
O O56 1 0.5606 0.1676 0.0051 1
O O57 1 0.6573 0.2487 0.7333 1
O O58 1 0.6601 0.4923 0.9988 1
O O59 1 0.6620 0.0077 0.5054 1
O O60 1 0.6660 0.7514 0.2447 1
O O61 1 0.7623 0.3202 0.4940 1
O O62 1 0.7703 0.8278 0.0014 1
O O63 1 0.7766 0.0835 0.2570 1
O O64 1 0.7810 0.5770 0.7468 1
O O65 1 0.8818 0.9133 0.7368 1
O O66 1 0.8832 0.1820 0.9968 1
O O67 1 0.8898 0.6668 0.5055 1
O O68 1 0.9045 0.4269 0.2518 1
O O69 1 0.9940 0.2531 0.7432 1
O O70 1 0.9999 0.9978 0.4982 1
] | 0.211 | 0.1125 |
MP | K3CaP2HO8 | data_[K6Ca2P4H2O16]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9825]
_cell_length_b [5.8123]
_cell_length_c [7.5216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3CaP2HO8]
_chemical_formula_sum '[K6 Ca2 P4 H2 O16]'
_cell_volume [434.9866]
_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 0.1697 0.5000 0.1905 1
K K1 2 0.0000 0.0000 0.5000 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
P P3 4 0.1598 0.5000 0.7486 1
H H4 2 0.0000 0.5000 0.5000 1
O O5 8 0.0987 0.2809 0.8283 1
O O6 4 0.1208 0.5000 0.5402 1
O O7 4 0.1852 0.0000 0.2191 1
] | 4.962 | 0.6712 |
MP | Li2FeSi3O8 | data_[Li4Fe2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4993]
_cell_length_b [6.7245]
_cell_length_c [9.5836]
_cell_angle_alpha [108.5900]
_cell_angle_beta [98.3625]
_cell_angle_gamma [102.3371]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FeSi3O8]
_chemical_formula_sum '[Li4 Fe2 Si6 O16]'
_cell_volume [377.3698]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0460 0.5587 0.6260 1
Li Li1 1 0.1884 0.1427 0.3082 1
Li Li2 1 0.3533 0.4334 0.8586 1
Li Li3 1 0.7524 0.8732 0.7672 1
Fe Fe4 1 0.3034 0.9829 0.9035 1
Fe Fe5 1 0.5702 0.3548 0.5865 1
Si Si6 1 0.1239 0.3971 0.1011 1
Si Si7 1 0.1658 0.9717 0.5936 1
Si Si8 1 0.3910 0.6487 0.4100 1
Si Si9 1 0.7851 0.0149 0.4089 1
Si Si10 1 0.7954 0.0079 0.0919 1
Si Si11 1 0.9494 0.6231 0.9122 1
O O12 1 0.0277 0.9691 0.4294 1
O O13 1 0.0280 0.9199 0.7111 1
O O14 1 0.1750 0.6482 0.8523 1
O O15 1 0.2591 0.7506 0.5392 1
O O16 1 0.2619 0.6248 0.2425 1
O O17 1 0.2812 0.2852 0.0064 1
O O18 1 0.3506 0.2021 0.6698 1
O O19 1 0.4068 0.4153 0.4162 1
O O20 1 0.6208 0.9875 0.9478 1
O O21 1 0.6227 0.8395 0.4592 1
O O22 1 0.6917 0.9558 0.2269 1
O O23 1 0.7344 0.5802 0.7864 1
O O24 1 0.8194 0.2666 0.5112 1
O O25 1 0.9338 0.4409 0.9924 1
O O26 1 0.9667 0.8591 0.0473 1
O O27 1 0.9839 0.2462 0.1822 1
] | 3.423 | 0.5798 |
MP | CaF2 | data_[Ca2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.5325]
_cell_length_b [4.1674]
_cell_length_c [5.9778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaF2]
_chemical_formula_sum '[Ca2 F4]'
_cell_volume [88.0018]
_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 0.1450 0.7019 1
F F1 2 0.0000 0.3668 0.3510 1
F F2 2 0.5000 0.0896 0.9801 1
] | 6.254 | 0.7296 |
MP | Li2Cr2SnO6 | data_[Li8Cr8Sn4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.2266]
_cell_length_b [5.2644]
_cell_length_c [10.2625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Cr2SnO6]
_chemical_formula_sum '[Li8 Cr8 Sn4 O24]'
_cell_volume [498.4802]
_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 0.2500 0.0930 0.2500 1
Cr Cr1 8 0.1638 0.0000 0.0000 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
O O3 16 0.1761 0.1678 0.6068 1
O O4 8 0.0000 0.1622 0.9007 1
] | 3.172 | 0.5615 |
MP | DyFeH8C6(N3O2)2 | data_[Dy4Fe4H32C24N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4373]
_cell_length_b [12.8295]
_cell_length_c [13.6083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [DyFeH8C6(N3O2)2]
_chemical_formula_sum '[Dy4 Fe4 H32 C24 N24 O16]'
_cell_volume [1298.4658]
_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
[
Dy Dy0 4 0.0000 0.1780 0.2500 1
Fe Fe1 4 0.0000 0.5000 0.0000 1
H H2 16 0.1777 0.1919 0.6913 1
H H3 8 0.0000 0.0798 0.5931 1
H H4 8 0.0000 0.1870 0.5368 1
C C5 16 0.1880 0.4528 0.5887 1
C C6 8 0.0000 0.3629 0.0583 1
N N7 16 0.1978 0.0768 0.1409 1
N N8 8 0.0000 0.2810 0.0964 1
O O9 8 0.0000 0.1555 0.6028 1
O O10 8 0.2482 0.2925 0.2500 1
] | 2.784 | 0.5306 |
MP | CaCrP2O7 | data_[Ca2Cr2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1908]
_cell_length_b [6.6071]
_cell_length_c [7.3814]
_cell_angle_alpha [81.9896]
_cell_angle_beta [88.2687]
_cell_angle_gamma [68.6153]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCrP2O7]
_chemical_formula_sum '[Ca2 Cr2 P4 O14]'
_cell_volume [278.3246]
_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 0.2968 0.7132 0.6357 1
Cr Cr1 2 0.2678 0.1252 0.1714 1
P P2 2 0.1650 0.6583 0.1179 1
P P3 2 0.2351 0.2189 0.6210 1
O O4 2 0.0619 0.3513 0.7678 1
O O5 2 0.0757 0.7350 0.9175 1
O O6 2 0.0990 0.1653 0.4773 1
O O7 2 0.2532 0.8146 0.1968 1
O O8 2 0.3362 0.4194 0.1446 1
O O9 2 0.3615 0.3709 0.5473 1
O O10 2 0.3964 0.0000 0.7287 1
] | 0.108 | 0.0683 |
MP | HgPS3 | data_[Hg2P2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3777]
_cell_length_b [6.3913]
_cell_length_c [7.7822]
_cell_angle_alpha [95.1030]
_cell_angle_beta [106.3366]
_cell_angle_gamma [118.9456]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgPS3]
_chemical_formula_sum '[Hg2 P2 S6]'
_cell_volume [256.6342]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.1266 0.7474 0.3536 1
P P1 2 0.4601 0.4421 0.3441 1
S S2 2 0.0946 0.3485 0.2043 1
S S3 2 0.2850 0.2587 0.7214 1
S S4 2 0.4934 0.8525 0.6979 1
] | 1.755 | 0.4267 |
MP | Li4Sn(PO4)2 | data_[Li16Sn4P8O32]
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 [P2_1/c]
_cell_length_a [9.0188]
_cell_length_b [10.4290]
_cell_length_c [8.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Sn(PO4)2]
_chemical_formula_sum '[Li16 Sn4 P8 O32]'
_cell_volume [766.6215]
_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 0.1719 0.6543 0.1584 1
Li Li1 4 0.3563 0.1639 0.8535 1
Li Li2 4 0.4014 0.6592 0.8956 1
Li Li3 4 0.4790 0.5777 0.2307 1
Sn Sn4 4 0.0865 0.1468 0.0941 1
P P5 4 0.2487 0.0929 0.4854 1
P P6 4 0.3207 0.5966 0.5468 1
O O7 4 0.0949 0.1052 0.3598 1
O O8 4 0.1922 0.6701 0.6047 1
O O9 4 0.2239 0.1734 0.6395 1
O O10 4 0.2751 0.0488 0.0087 1
O O11 4 0.2872 0.5471 0.0357 1
O O12 4 0.3595 0.6555 0.3862 1
O O13 4 0.3794 0.1517 0.4103 1
O O14 4 0.4587 0.5951 0.6893 1
] | 3.206 | 0.5641 |
MP | Ag2GePbS4 | data_[Ag8Ge4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.2835]
_cell_length_b [10.5164]
_cell_length_c [6.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ag2GePbS4]
_chemical_formula_sum '[Ag8 Ge4 Pb4 S16]'
_cell_volume [748.5119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0997 0.3833 0.9732 1
Ge Ge1 4 0.2500 0.2006 0.5252 1
Pb Pb2 4 0.0000 0.0000 0.9861 1
S S3 8 0.0687 0.1980 0.7091 1
S S4 4 0.2500 0.0388 0.3127 1
S S5 4 0.2500 0.3822 0.3563 1
] | 1.37 | 0.3752 |
MP | MgFe(SiO2)2 | data_[Mg2Fe2Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [Pmc2_1]
_cell_length_a [2.9080]
_cell_length_b [9.5879]
_cell_length_c [8.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgFe(SiO2)2]
_chemical_formula_sum '[Mg2 Fe2 Si4 O8]'
_cell_volume [244.0212]
_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 0.5000 0.1714 0.6589 1
Fe Fe1 2 0.0000 0.3200 0.1453 1
Si Si2 2 0.0000 0.1008 0.9838 1
Si Si3 2 0.5000 0.3968 0.4847 1
O O4 2 0.0000 0.1317 0.7984 1
O O5 2 0.0000 0.4975 0.0096 1
O O6 2 0.5000 0.0037 0.5101 1
O O7 2 0.5000 0.3666 0.2996 1
] | 1.707 | 0.4208 |
MP | SiO2 | data_[Si32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [13.6812]
_cell_length_b [22.4225]
_cell_length_c [7.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [2158.0800]
_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
[
Si Si0 8 0.1127 0.1611 0.5585 1
Si Si1 8 0.1128 0.2579 0.8778 1
Si Si2 8 0.1143 0.0691 0.8902 1
Si Si3 8 0.2029 0.1653 0.1512 1
O O4 8 0.1280 0.1006 0.6833 1
O O5 8 0.1292 0.2161 0.0655 1
O O6 8 0.1387 0.2195 0.6871 1
O O7 8 0.1827 0.1015 0.0483 1
O O8 8 0.1836 0.3159 0.8866 1
O O9 8 0.1856 0.1590 0.3781 1
O O10 4 0.0000 0.0735 0.9571 1
O O11 4 0.0000 0.1651 0.4840 1
O O12 4 0.0000 0.2805 0.8744 1
O O13 4 0.1480 0.0000 0.8727 1
] | 5.744 | 0.708 |
MP | Na3CeCl6 | data_[Na12Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8667]
_cell_length_b [10.8667]
_cell_length_c [10.8667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3CeCl6]
_chemical_formula_sum '[Na12 Ce4 Cl24]'
_cell_volume [1283.2032]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2508 1
] | 0.101 | 0.0649 |
MP | CaGe7N10 | data_[Ca2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1874]
_cell_length_b [7.2250]
_cell_length_c [10.2566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaGe7N10]
_chemical_formula_sum '[Ca2 Ge14 N20]'
_cell_volume [514.5968]
_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 0.9035 0.0191 0.1358 1
Ge Ge1 2 0.1139 0.3934 0.0748 1
Ge Ge2 2 0.2989 0.3761 0.3840 1
Ge Ge3 2 0.3494 0.0245 0.0209 1
Ge Ge4 2 0.4871 0.3698 0.6889 1
Ge Ge5 2 0.5466 0.0271 0.3269 1
Ge Ge6 2 0.6642 0.3652 0.9930 1
Ge Ge7 2 0.8507 0.3747 0.3127 1
N N8 2 0.0802 0.4195 0.4427 1
N N9 2 0.1417 0.1514 0.0351 1
N N10 2 0.2872 0.4965 0.2249 1
N N11 2 0.3202 0.1250 0.3655 1
N N12 2 0.4583 0.1185 0.6742 1
N N13 2 0.4986 0.4597 0.5234 1
N N14 2 0.5774 0.1246 0.9823 1
N N15 2 0.7075 0.4146 0.8253 1
N N16 2 0.7705 0.1384 0.3255 1
N N17 2 0.8865 0.3708 0.1332 1
] | 2.625 | 0.5169 |
MP | ZnSiN2 | data_[Zn8Si8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5268]
_cell_length_b [11.6275]
_cell_length_c [5.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [ZnSiN2]
_chemical_formula_sum '[Zn8 Si8 N16]'
_cell_volume [362.3177]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0000 0.1715 0.4290 1
Si Si1 8 0.0000 0.0797 0.8657 1
N N2 8 0.0000 0.0682 0.1699 1
N N3 8 0.2500 0.1578 0.7500 1
] | 0.489 | 0.2021 |
MP | LiMnF3 | data_[Li4Mn4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4532]
_cell_length_b [7.7246]
_cell_length_c [5.1236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [215.8266]
_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
Mn Mn1 4 0.0782 0.2500 0.9694 1
F F2 8 0.1868 0.5743 0.1869 1
F F3 4 0.0661 0.7500 0.6427 1
] | 4.0 | 0.6178 |
MP | Li2SiNiO4 | data_[Li6Si3Ni3O12]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9769]
_cell_length_b [5.0113]
_cell_length_c [11.4645]
_cell_angle_alpha [88.1748]
_cell_angle_beta [88.9138]
_cell_angle_gamma [60.8310]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2SiNiO4]
_chemical_formula_sum '[Li6 Si3 Ni3 O12]'
_cell_volume [249.5450]
_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 0.1252 0.5439 0.4219 1
Li Li1 1 0.3361 0.1247 0.7468 1
Li Li2 1 0.4464 0.8750 0.2438 1
Li Li3 1 0.5407 0.3377 0.0737 1
Li Li4 1 0.6813 0.4398 0.5863 1
Li Li5 1 0.8765 0.6752 0.9260 1
Si Si6 1 0.0056 0.8155 0.6681 1
Si Si7 1 0.1720 0.0052 1.0000 1
Si Si8 1 0.8062 0.1889 0.3330 1
Ni Ni9 1 0.0236 0.5199 0.1830 1
Ni Ni10 1 0.4863 0.9667 0.4854 1
Ni Ni11 1 0.5522 0.4762 0.8231 1
O O12 1 0.1171 0.7220 0.0495 1
O O13 1 0.1218 0.5665 0.7790 1
O O14 1 0.1479 0.1526 0.3622 1
O O15 1 0.3042 0.8578 0.6257 1
O O16 1 0.3047 0.1239 0.1061 1
O O17 1 0.4246 0.8843 0.8922 1
O O18 1 0.5680 0.3222 0.4451 1
O O19 1 0.6718 0.4307 0.2206 1
O O20 1 0.7198 0.1481 0.7061 1
O O21 1 0.8367 0.8514 0.3067 1
O O22 1 0.8394 0.2895 0.9553 1
O O23 1 0.8923 0.6824 0.5605 1
] | 3.377 | 0.5765 |
MP | ErGaO3 | data_[Er6Ga6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.0745]
_cell_length_b [6.0745]
_cell_length_c [11.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [ErGaO3]
_chemical_formula_sum '[Er6 Ga6 O18]'
_cell_volume [372.8951]
_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
[
Er Er0 4 0.3333 0.6667 0.4603 1
Er Er1 2 0.0000 0.0000 0.0011 1
Ga Ga2 6 0.0000 0.3343 0.7270 1
O O3 6 0.0000 0.3086 0.8908 1
O O4 6 0.0000 0.3572 0.5643 1
O O5 4 0.3333 0.6667 0.2466 1
O O6 2 0.0000 0.0000 0.2044 1
] | 2.9 | 0.5402 |
MP | ZrTlCdF7 | data_[Zr4Tl4Cd4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9436]
_cell_length_b [11.3282]
_cell_length_c [8.6513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTlCdF7]
_chemical_formula_sum '[Zr4 Tl4 Cd4 F28]'
_cell_volume [680.5057]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.1913 0.2500 1
Tl Tl1 4 0.0000 0.5000 0.0000 1
Cd Cd2 4 0.0000 0.1920 0.7500 1
F F3 8 0.0000 0.2009 0.0137 1
F F4 8 0.1767 0.3466 0.2500 1
F F5 8 0.2044 0.3594 0.7500 1
F F6 4 0.0000 0.0094 0.2500 1
] | 4.972 | 0.6717 |
MP | K3Sm(BO3)2 | data_[K12Sm4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0900]
_cell_length_b [7.1996]
_cell_length_c [11.2857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3Sm(BO3)2]
_chemical_formula_sum '[K12 Sm4 B8 O24]'
_cell_volume [738.5835]
_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 0.1991 0.0036 0.0970 1
K K1 4 0.0609 0.2500 0.3696 1
Sm Sm2 4 0.1262 0.2500 0.8311 1
B B3 4 0.0625 0.7500 0.3735 1
B B4 4 0.0887 0.7500 0.8840 1
O O5 8 0.1279 0.5814 0.8308 1
O O6 4 0.0084 0.7500 0.9899 1
O O7 4 0.0885 0.2500 0.6159 1
O O8 4 0.1216 0.7500 0.2576 1
O O9 4 0.1609 0.7500 0.4664 1
] | 3.54 | 0.5879 |
MP | ZrIN | data_[Zr2I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.7723]
_cell_length_b [4.1629]
_cell_length_c [9.8821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrIN]
_chemical_formula_sum '[Zr2 I2 N2]'
_cell_volume [155.1850]
_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
[
Zr Zr0 2 0.0000 0.5000 0.9135 1
I I1 2 0.0000 0.0000 0.3215 1
N N2 2 0.0000 0.0000 0.9755 1
] | 1.217 | 0.3518 |
MP | Ca(GaN)2 | data_[Ca4Ga8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8866]
_cell_length_b [9.8515]
_cell_length_c [5.7115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(GaN)2]
_chemical_formula_sum '[Ca4 Ga8 N8]'
_cell_volume [318.8287]
_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 0.0561 0.6269 0.7330 1
Ga Ga1 4 0.3278 0.1231 0.3928 1
Ga Ga2 4 0.4197 0.6311 0.4446 1
N N3 4 0.2823 0.0308 0.0603 1
N N4 4 0.3543 0.6993 0.1025 1
] | 1.554 | 0.401 |
MP | AsH5C2(OF3)2 | data_[As4H20C8O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4797]
_cell_length_b [11.9795]
_cell_length_c [11.6879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH5C2(OF3)2]
_chemical_formula_sum '[As4 H20 C8 O8 F24]'
_cell_volume [763.8801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1176 0.2112 0.0701 1
H H1 4 0.1829 0.5325 0.1043 1
H H2 4 0.2993 0.6102 0.7253 1
H H3 4 0.3186 0.6357 0.2035 1
H H4 4 0.3829 0.0915 0.8905 1
H H5 4 0.4079 0.6289 0.0584 1
C C6 4 0.3465 0.5820 0.1302 1
C C7 4 0.4529 0.5528 0.7447 1
O O8 4 0.3732 0.0411 0.8197 1
O O9 4 0.4500 0.0037 0.3374 1
F F10 4 0.0744 0.6818 0.5564 1
F F11 4 0.0769 0.0744 0.1206 1
F F12 4 0.1314 0.7385 0.8597 1
F F13 4 0.1736 0.1538 0.5170 1
F F14 4 0.3235 0.2390 0.1927 1
F F15 4 0.3796 0.1606 0.9983 1
] | 5.227 | 0.6843 |
MP | NaGaO2 | data_[Na16Ga16O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3980]
_cell_length_b [10.7825]
_cell_length_c [14.9098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NaGaO2]
_chemical_formula_sum '[Na16 Ga16 O32]'
_cell_volume [867.8163]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1854 0.7268 0.8105 1
Na Na1 8 0.2199 0.5158 0.9369 1
Ga Ga2 8 0.1958 0.7226 0.5621 1
Ga Ga3 8 0.1967 0.0246 0.1871 1
O O4 8 0.1334 0.0205 0.7911 1
O O5 8 0.1479 0.2277 0.9564 1
O O6 8 0.2070 0.0572 0.5824 1
O O7 8 0.2231 0.1953 0.1683 1
] | 3.084 | 0.5548 |
MP | H4CN4O3 | data_[H32C8N32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2522]
_cell_length_b [7.8623]
_cell_length_c [13.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4CN4O3]
_chemical_formula_sum '[H32 C8 N32 O24]'
_cell_volume [993.5210]
_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
[
H H0 4 0.0961 0.2271 0.2259 1
H H1 4 0.0983 0.7268 0.3724 1
H H2 4 0.1462 0.7431 0.6448 1
H H3 4 0.1485 0.1166 0.0530 1
H H4 4 0.1535 0.1726 0.5664 1
H H5 4 0.2103 0.2337 0.9313 1
H H6 4 0.3293 0.6355 0.3405 1
H H7 4 0.3357 0.6527 0.8508 1
C C8 4 0.0126 0.7485 0.6979 1
C C9 4 0.4545 0.7300 0.1230 1
N N10 4 0.0031 0.7460 0.2894 1
N N11 4 0.0972 0.2279 0.0093 1
N N12 4 0.1097 0.2448 0.9152 1
N N13 4 0.1438 0.7459 0.7173 1
N N14 4 0.2723 0.7420 0.3337 1
N N15 4 0.3723 0.6188 0.5955 1
N N16 4 0.3868 0.5686 0.1081 1
N N17 4 0.4002 0.2329 0.3436 1
O O18 4 0.2359 0.6316 0.5461 1
O O19 4 0.2906 0.5578 0.1259 1
O O20 4 0.3169 0.1096 0.2843 1
O O21 4 0.3566 0.1434 0.8718 1
O O22 4 0.4253 0.0546 0.5757 1
O O23 4 0.4353 0.0217 0.1202 1
] | 2.161 | 0.4724 |
MP | KNaW2O5 | data_[K16Na16W32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.6452]
_cell_length_b [11.7592]
_cell_length_c [17.5461]
_cell_angle_alpha [70.6312]
_cell_angle_beta [70.7885]
_cell_angle_gamma [89.9673]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNaW2O5]
_chemical_formula_sum '[K16 Na16 W32 O80]'
_cell_volume [2124.5538]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0591 0.2961 0.8813 1
K K1 1 0.1946 0.9373 0.1102 1
K K2 1 0.1963 0.4388 0.1081 1
K K3 1 0.2971 0.5623 0.3970 1
K K4 1 0.2987 0.0663 0.3943 1
K K5 1 0.3081 0.5719 0.8838 1
K K6 1 0.4462 0.7090 0.1080 1
K K7 1 0.4466 0.2059 0.1050 1
K K8 1 0.5475 0.2868 0.3954 1
K K9 1 0.5606 0.2938 0.8817 1
K K10 1 0.6948 0.9326 0.1087 1
K K11 1 0.6979 0.4398 0.1065 1
K K12 1 0.7984 0.0652 0.3934 1
K K13 1 0.8084 0.0723 0.8816 1
K K14 1 0.9416 0.7066 0.1098 1
K K15 1 0.9469 0.2089 0.1055 1
Na Na16 1 0.0464 0.7814 0.4065 1
Na Na17 1 0.0489 0.2825 0.4040 1
Na Na18 1 0.0531 0.7887 0.8957 1
Na Na19 1 0.1964 0.9330 0.6039 1
Na Na20 1 0.2016 0.4316 0.6018 1
Na Na21 1 0.3030 0.0658 0.8954 1
Na Na22 1 0.4468 0.2141 0.6027 1
Na Na23 1 0.4489 0.7143 0.6029 1
Na Na24 1 0.5436 0.7837 0.4084 1
Na Na25 1 0.5516 0.7894 0.8964 1
Na Na26 1 0.6984 0.4365 0.6005 1
Na Na27 1 0.7006 0.9291 0.6044 1
Na Na28 1 0.7960 0.5604 0.4061 1
Na Na29 1 0.8013 0.5652 0.8968 1
Na Na30 1 0.9479 0.7173 0.6041 1
Na Na31 1 0.9494 0.2130 0.6009 1
W W32 1 0.1446 0.5955 0.2525 1
W W33 1 0.1478 0.0915 0.2512 1
W W34 1 0.1587 0.6006 0.7434 1
W W35 1 0.1662 0.0881 0.7461 1
W W36 1 0.2317 0.7480 0.5062 1
W W37 1 0.2350 0.2470 0.5061 1
W W38 1 0.2445 0.7561 0.9935 1
W W39 1 0.2470 0.2523 0.9940 1
W W40 1 0.4019 0.4078 0.2501 1
W W41 1 0.4028 0.8983 0.2577 1
W W42 1 0.4129 0.4116 0.7426 1
W W43 1 0.4152 0.9117 0.7466 1
W W44 1 0.4841 0.4983 0.5066 1
W W45 1 0.4854 0.9939 0.5064 1
W W46 1 0.4954 0.5043 0.9948 1
W W47 1 0.4964 0.0023 0.9938 1
W W48 1 0.6518 0.0875 0.2490 1
W W49 1 0.6532 0.5959 0.2601 1
W W50 1 0.6637 0.5997 0.7484 1
W W51 1 0.6638 0.0921 0.7390 1
W W52 1 0.7353 0.7454 0.5057 1
W W53 1 0.7354 0.2504 0.5037 1
W W54 1 0.7453 0.7508 0.9955 1
W W55 1 0.7473 0.2557 0.9929 1
W W56 1 0.9008 0.8910 0.2598 1
W W57 1 0.9040 0.4070 0.2565 1
W W58 1 0.9123 0.9019 0.7480 1
W W59 1 0.9126 0.4181 0.7379 1
W W60 1 0.9841 0.9979 0.5041 1
W W61 1 0.9850 0.4976 0.5023 1
W W62 1 0.9943 0.0018 0.9959 1
W W63 1 0.9975 0.5045 0.9948 1
O O64 1 0.0455 0.6056 0.3648 1
O O65 1 0.0521 0.9265 0.2761 1
O O66 1 0.0523 0.1005 0.3650 1
O O67 1 0.0566 0.0871 0.8576 1
O O68 1 0.0603 0.4304 0.2702 1
O O69 1 0.0645 0.6015 0.8567 1
O O70 1 0.0768 0.9345 0.7499 1
O O71 1 0.0819 0.4578 0.7278 1
O O72 1 0.0998 0.6141 0.5217 1
O O73 1 0.1021 0.1139 0.5214 1
O O74 1 0.1149 0.6243 0.0057 1
O O75 1 0.1158 0.3775 0.4918 1
O O76 1 0.1163 0.8801 0.4882 1
O O77 1 0.1192 0.1220 0.0034 1
O O78 1 0.1259 0.8848 0.9824 1
O O79 1 0.1275 0.3838 0.9851 1
O O80 1 0.1489 0.7233 0.6402 1
O O81 1 0.1620 0.2142 0.6428 1
O O82 1 0.1699 0.7035 0.1369 1
O O83 1 0.1714 0.2015 0.1378 1
O O84 1 0.2950 0.7895 0.3677 1
O O85 1 0.2988 0.8041 0.8558 1
O O86 1 0.3005 0.2988 0.3667 1
O O87 1 0.3033 0.5490 0.2540 1
O O88 1 0.3082 0.0454 0.2481 1
O O89 1 0.3182 0.2942 0.8554 1
O O90 1 0.3273 0.5647 0.7317 1
O O91 1 0.3335 0.0660 0.7470 1
O O92 1 0.3512 0.1121 0.5255 1
O O93 1 0.3515 0.6154 0.5234 1
O O94 1 0.3663 0.1224 0.0030 1
O O95 1 0.3670 0.8745 0.4947 1
O O96 1 0.3673 0.6267 0.0044 1
O O97 1 0.3678 0.3776 0.4935 1
O O98 1 0.3768 0.8848 0.9810 1
O O99 1 0.3772 0.3822 0.9846 1
O O100 1 0.4046 0.3875 0.6403 1
O O101 1 0.4131 0.8898 0.6423 1
O O102 1 0.4256 0.4112 0.1348 1
O O103 1 0.4287 0.9202 0.1361 1
O O104 1 0.5516 0.0834 0.3651 1
O O105 1 0.5530 0.6085 0.3678 1
O O106 1 0.5561 0.9217 0.2733 1
O O107 1 0.5592 0.0854 0.8542 1
O O108 1 0.5596 0.4557 0.2506 1
O O109 1 0.5605 0.6062 0.8574 1
O O110 1 0.5813 0.4608 0.7301 1
O O111 1 0.5813 0.9301 0.7504 1
O O112 1 0.6010 0.1095 0.5262 1
O O113 1 0.6021 0.6144 0.5213 1
O O114 1 0.6174 0.6230 0.0028 1
O O115 1 0.6179 0.8770 0.4892 1
O O116 1 0.6181 0.1228 0.0043 1
O O117 1 0.6191 0.3834 0.4926 1
O O118 1 0.6258 0.8811 0.9823 1
O O119 1 0.6289 0.3872 0.9832 1
O O120 1 0.6608 0.7179 0.6402 1
O O121 1 0.6626 0.2239 0.6394 1
O O122 1 0.6748 0.2021 0.1377 1
O O123 1 0.6751 0.6909 0.1387 1
O O124 1 0.7926 0.2945 0.3664 1
O O125 1 0.7987 0.7731 0.3674 1
O O126 1 0.8077 0.5498 0.2732 1
O O127 1 0.8107 0.7879 0.8575 1
O O128 1 0.8123 0.0434 0.2474 1
O O129 1 0.8132 0.3095 0.8543 1
O O130 1 0.8279 0.5678 0.7513 1
O O131 1 0.8331 0.0603 0.7286 1
O O132 1 0.8517 0.6119 0.5221 1
O O133 1 0.8538 0.1190 0.5197 1
O O134 1 0.8660 0.1249 0.0053 1
O O135 1 0.8685 0.6236 0.0024 1
O O136 1 0.8697 0.8754 0.4902 1
O O137 1 0.8713 0.3840 0.4832 1
O O138 1 0.8768 0.8787 0.9853 1
O O139 1 0.8772 0.3871 0.9827 1
O O140 1 0.9079 0.8940 0.6392 1
O O141 1 0.9083 0.3875 0.6384 1
O O142 1 0.9266 0.9183 0.1376 1
O O143 1 0.9300 0.4168 0.1398 1
] | 0.378 | 0.1699 |
MP | BaLu2CoO5 | data_[Ba4Lu8Co4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1611]
_cell_length_b [5.6706]
_cell_length_c [7.0071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaLu2CoO5]
_chemical_formula_sum '[Ba4 Lu8 Co4 O20]'
_cell_volume [483.2104]
_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 0.1010 0.2500 0.5805 1
Lu Lu1 4 0.0743 0.7500 0.9024 1
Lu Lu2 4 0.2085 0.2500 0.1205 1
Co Co3 4 0.1522 0.7500 0.3086 1
O O4 8 0.0659 0.5006 0.1632 1
O O5 8 0.2248 0.5014 0.8651 1
O O6 4 0.1039 0.7500 0.5819 1
] | 1.309 | 0.3661 |
MP | Ti2CdO6 | data_[Ti4Cd2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9572]
_cell_length_b [6.0921]
_cell_length_c [6.4757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ti2CdO6]
_chemical_formula_sum '[Ti4 Cd2 O12]'
_cell_volume [234.0454]
_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 0.0020 0.3533 0.6606 1
Ti Ti1 2 0.4593 0.7783 0.0287 1
Cd Cd2 2 0.0882 0.3483 0.1665 1
O O3 2 0.0415 0.1427 0.4573 1
O O4 2 0.1456 0.7153 0.1289 1
O O5 2 0.2607 0.3891 0.8068 1
O O6 2 0.3173 0.8684 0.7546 1
O O7 2 0.3500 0.0900 0.1103 1
O O8 2 0.4812 0.5005 0.2226 1
] | 2.098 | 0.4658 |
MP | CsVP2O7 | data_[Cs4V4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2_1/c]
_cell_length_a [7.8404]
_cell_length_b [10.2026]
_cell_length_c [8.4880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsVP2O7]
_chemical_formula_sum '[Cs4 V4 P8 O28]'
_cell_volume [656.0138]
_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 0.1980 0.2030 0.0403 1
V V1 4 0.2408 0.6018 0.2589 1
P P2 4 0.1319 0.5955 0.8326 1
P P3 4 0.4253 0.6270 0.6827 1
O O4 4 0.0113 0.0046 0.7654 1
O O5 4 0.0941 0.7373 0.7698 1
O O6 4 0.1602 0.5840 0.0157 1
O O7 4 0.3161 0.5493 0.7949 1
O O8 4 0.3232 0.6010 0.5067 1
O O9 4 0.3899 0.0669 0.7710 1
O O10 4 0.4368 0.7284 0.2336 1
] | 1.885 | 0.4421 |
MP | AgBiSe2 | data_[Ag3Bi3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2002]
_cell_length_b [4.2002]
_cell_length_c [19.8938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [AgBiSe2]
_chemical_formula_sum '[Ag3 Bi3 Se6]'
_cell_volume [303.9446]
_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
[
Ag Ag0 3 0.0000 0.0000 0.0000 1
Bi Bi1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2542 1
] | 0.234 | 0.1213 |
MP | Sr3Ta6(Si2O13)2 | data_[Sr3Ta6Si4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.0351]
_cell_length_b [9.0351]
_cell_length_c [7.7419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Sr3Ta6(Si2O13)2]
_chemical_formula_sum '[Sr3 Ta6 Si4 O26]'
_cell_volume [547.3172]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.5970 0.5000 1
Ta Ta1 6 0.0000 0.2385 0.2460 1
Si Si2 4 0.3333 0.6667 0.2093 1
O O3 12 0.1770 0.4911 0.2912 1
O O4 6 0.0000 0.8146 0.2346 1
O O5 3 0.0000 0.2214 0.5000 1
O O6 3 0.0000 0.2793 0.0000 1
O O7 2 0.3333 0.6667 0.0000 1
] | 3.085 | 0.5549 |
MP | Mg2Cr3GaS8 | data_[Mg6Cr9Ga3S24]
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 [R-3m]
_cell_length_a [7.2455]
_cell_length_b [7.2455]
_cell_length_c [17.7809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg2Cr3GaS8]
_chemical_formula_sum '[Mg6 Cr9 Ga3 S24]'
_cell_volume [808.3876]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1245 1
Cr Cr1 9 0.0000 0.5000 0.0000 1
Ga Ga2 3 -0.0000 -0.0000 0.5000 1
S S3 18 0.0317 0.5159 0.2562 1
S S4 6 0.0000 0.0000 0.2634 1
] | 0.843 | 0.2848 |
MP | LiFe2(PO4)3 | data_[Li4Fe8P12O48]
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 [P2_1/c]
_cell_length_a [8.3656]
_cell_length_b [8.6300]
_cell_length_c [14.5181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe2(PO4)3]
_chemical_formula_sum '[Li4 Fe8 P12 O48]'
_cell_volume [857.4283]
_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 0.0064 0.2203 0.8097 1
Fe Fe1 4 0.1392 0.5344 0.8908 1
Fe Fe2 4 0.3651 0.5316 0.6104 1
P P3 4 0.0337 0.1079 0.1404 1
P P4 4 0.2660 0.6169 0.1537 1
P P5 4 0.4562 0.2435 0.9909 1
O O6 4 0.0259 0.2281 0.6791 1
O O7 4 0.0899 0.5122 0.7322 1
O O8 4 0.1148 0.5913 0.1806 1
O O9 4 0.1718 0.1055 0.1019 1
O O10 4 0.1832 0.5649 0.4589 1
O O11 4 0.1889 0.5600 0.0355 1
O O12 4 0.2525 0.1820 0.4257 1
O O13 4 0.2921 0.7016 0.6613 1
O O14 4 0.3793 0.6404 0.9391 1
O O15 4 0.4576 0.5236 0.2347 1
O O16 4 0.4595 0.1658 0.8942 1
O O17 4 0.4795 0.1288 0.0808 1
] | 0.02 | 0.0183 |
MP | La4Se3O4 | data_[La8Se6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.5580]
_cell_length_b [4.1181]
_cell_length_c [13.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [La4Se3O4]
_chemical_formula_sum '[La8 Se6 O8]'
_cell_volume [469.0171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2382 0.0000 0.6849 1
La La1 2 0.0000 0.0000 0.0018 1
La La2 2 0.5000 0.0000 0.0164 1
Se Se3 4 0.3511 0.0000 0.3570 1
Se Se4 2 0.0000 0.0000 0.3142 1
O O5 4 0.2444 0.0000 0.0902 1
O O6 2 0.0000 0.0000 0.5884 1
O O7 2 0.5000 0.0000 0.6138 1
] | 1.326 | 0.3686 |
MP | SrCa2I6 | data_[Sr1Ca2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [7.9606]
_cell_length_b [7.9606]
_cell_length_c [7.3302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [SrCa2I6]
_chemical_formula_sum '[Sr1 Ca2 I6]'
_cell_volume [402.2902]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.3333 0.6667 0.5000 1
I I2 6 0.0000 0.3466 0.2565 1
] | 3.736 | 0.601 |
MP | Li2Mo(PO4)2 | data_[Li4Mo2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0094]
_cell_length_b [8.7494]
_cell_length_c [6.9250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mo(PO4)2]
_chemical_formula_sum '[Li4 Mo2 P4 O16]'
_cell_volume [301.8817]
_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 0.2495 0.4928 0.2618 1
Li Li1 2 0.2504 0.1368 0.9040 1
Mo Mo2 2 0.2403 0.4997 0.7390 1
P P3 2 0.2121 0.8235 0.0205 1
P P4 2 0.2971 0.1803 0.4822 1
O O5 2 0.0028 0.6240 0.5521 1
O O6 2 0.0580 0.8451 0.2049 1
O O7 2 0.0970 0.9238 0.8552 1
O O8 2 0.1875 0.6483 0.9766 1
O O9 2 0.2915 0.3580 0.4990 1
O O10 2 0.4328 0.1103 0.6661 1
O O11 2 0.4332 0.1390 0.2950 1
O O12 2 0.4813 0.3627 0.9302 1
] | 1.758 | 0.4271 |
MP | Co(MoO6)3 | data_[Co4Mo12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1863]
_cell_length_b [19.9648]
_cell_length_c [7.7733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co(MoO6)3]
_chemical_formula_sum '[Co4 Mo12 O72]'
_cell_volume [1659.3088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2208 0.0103 0.2404 1
Mo Mo1 4 0.2165 0.7312 0.6360 1
Mo Mo2 4 0.3758 0.6417 0.4139 1
Mo Mo3 4 0.4650 0.2362 0.2727 1
O O4 4 0.0334 0.2131 0.5500 1
O O5 4 0.0814 0.6948 0.0135 1
O O6 4 0.1063 0.0721 0.1404 1
O O7 4 0.1080 0.6697 0.6027 1
O O8 4 0.1231 0.5316 0.5504 1
O O9 4 0.1686 0.5236 0.9183 1
O O10 4 0.2314 0.7398 0.3675 1
O O11 4 0.2415 0.5946 0.3463 1
O O12 4 0.2497 0.1656 0.7605 1
O O13 4 0.2758 0.0474 0.0711 1
O O14 4 0.3093 0.0521 0.4411 1
O O15 4 0.3387 0.1725 0.6944 1
O O16 4 0.3387 0.5492 0.8363 1
O O17 4 0.3454 0.1810 0.2445 1
O O18 4 0.3661 0.6796 0.6545 1
O O19 4 0.3770 0.6817 0.1798 1
O O20 4 0.4946 0.2354 0.0280 1
O O21 4 0.4965 0.5854 0.4742 1
] | 0.072 | 0.05 |
MP | Mg30NbCoO32 | data_[Mg30Nb1Co1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5518]
_cell_length_b [8.5518]
_cell_length_c [8.5825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbCoO32]
_chemical_formula_sum '[Mg30 Nb1 Co1 O32]'
_cell_volume [627.6731]
_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
[
Mg Mg0 8 0.0000 0.2468 0.2483 1
Mg Mg1 8 0.2465 0.5000 0.2538 1
Mg Mg2 4 0.2416 0.2416 0.0000 1
Mg Mg3 4 0.2486 0.2486 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.5000 0.5000 0.0000 1
Co Co9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2508 0.2508 0.2488 1
O O11 4 0.0000 0.2518 0.5000 1
O O12 4 0.0000 0.2624 0.0000 1
O O13 4 0.0000 0.5000 0.2512 1
O O14 4 0.2491 0.5000 0.0000 1
O O15 4 0.2497 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2616 1
O O17 2 0.5000 0.5000 0.2594 1
] | 0.349 | 0.1609 |
MP | CoAg(CO)4 | data_[Co8Ag8C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9806]
_cell_length_b [17.9404]
_cell_length_c [6.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoAg(CO)4]
_chemical_formula_sum '[Co8 Ag8 C32 O32]'
_cell_volume [1369.5252]
_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
[
Co Co0 4 0.0000 0.2969 0.5000 1
Co Co1 4 0.2290 0.0000 0.7185 1
Ag Ag2 8 0.1117 0.4157 0.4055 1
C C3 8 0.0746 0.3270 0.7397 1
C C4 8 0.1000 0.2369 0.4013 1
C C5 8 0.1511 0.0788 0.7894 1
C C6 4 0.1613 0.5000 0.0722 1
C C7 4 0.1987 0.0000 0.4402 1
O O8 8 0.0992 0.1288 0.8408 1
O O9 8 0.1243 0.3359 0.9037 1
O O10 8 0.1616 0.1959 0.3334 1
O O11 4 0.1035 0.5000 0.9140 1
O O12 4 0.1654 0.0000 0.2629 1
] | 2.542 | 0.5094 |
MP | K3CrC5N6O | data_[K12Cr4C20N24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [13.8483]
_cell_length_b [10.5727]
_cell_length_c [8.6673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [K3CrC5N6O]
_chemical_formula_sum '[K12 Cr4 C20 N24 O4]'
_cell_volume [1269.0153]
_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 0.2492 0.7270 0.7499 1
K K1 4 0.2504 0.2309 0.4998 1
K K2 2 0.0000 0.0000 0.5009 1
K K3 2 0.5000 0.0000 0.2492 1
Cr Cr4 2 0.0000 0.0000 0.9997 1
Cr Cr5 2 0.5000 0.0000 0.7502 1
C C6 4 0.0981 0.0577 0.1672 1
C C7 4 0.0983 0.0579 0.8326 1
C C8 4 0.4012 0.5583 0.0833 1
C C9 4 0.4012 0.5583 0.4166 1
C C10 4 0.4351 0.1768 0.7502 1
N N11 4 0.0562 0.6561 0.4998 1
N N12 4 0.1533 0.0887 0.2633 1
N N13 4 0.1535 0.0902 0.7372 1
N N14 4 0.3451 0.5914 0.9904 1
N N15 4 0.3455 0.5925 0.5096 1
N N16 4 0.3955 0.2251 0.2503 1
O O17 4 0.0989 0.7417 0.9998 1
] | 0.741 | 0.2634 |
MP | NaYCl4 | data_[Na2Y2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6840]
_cell_length_b [6.7696]
_cell_length_c [7.0693]
_cell_angle_alpha [89.3902]
_cell_angle_beta [87.8162]
_cell_angle_gamma [78.4650]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaYCl4]
_chemical_formula_sum '[Na2 Y2 Cl8]'
_cell_volume [313.1806]
_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 0.2317 0.1974 0.5355 1
Y Y1 2 0.2111 0.7005 0.9451 1
Cl Cl2 2 0.0470 0.5034 0.2413 1
Cl Cl3 2 0.0956 0.0021 0.2057 1
Cl Cl4 2 0.3877 0.7929 0.6345 1
Cl Cl5 2 0.4332 0.3138 0.8818 1
] | 4.61 | 0.6529 |
MP | NpH16C4N8ClO6 | data_[Np4H64C16N32Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6438]
_cell_length_b [12.2284]
_cell_length_c [11.7959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NpH16C4N8ClO6]
_chemical_formula_sum '[Np4 H64 C16 N32 Cl4 O24]'
_cell_volume [1516.4460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Np Np0 4 0.0000 0.2203 0.7500 1
H H1 8 0.0714 0.4191 0.1065 1
H H2 8 0.0806 0.0931 0.0071 1
H H3 8 0.1137 0.3487 0.9871 1
H H4 8 0.1303 0.4138 0.3580 1
H H5 8 0.1716 0.0084 0.8354 1
H H6 8 0.1868 0.1721 0.1059 1
H H7 8 0.2387 0.1142 0.2942 1
H H8 8 0.2474 0.3321 0.4400 1
C C9 8 0.0718 0.3343 0.4935 1
C C10 8 0.1202 0.0295 0.1677 1
N N11 8 0.0496 0.3659 0.0397 1
N N12 8 0.1356 0.1022 0.0854 1
N N13 8 0.1584 0.3650 0.4276 1
N N14 8 0.1788 0.0496 0.2755 1
Cl Cl15 4 0.0000 0.4568 0.7500 1
O O16 8 0.0526 0.0560 0.6438 1
O O17 8 0.1047 0.2769 0.5837 1
O O18 8 0.1580 0.2201 0.8423 1
] | 0.429 | 0.1852 |
MP | Ho3Se3N | data_[Ho24Se24N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5906]
_cell_length_b [10.1334]
_cell_length_c [12.5611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7307]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho3Se3N]
_chemical_formula_sum '[Ho24 Se24 N8]'
_cell_volume [1360.7451]
_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
[
Ho Ho0 8 0.0746 0.1374 0.6226 1
Ho Ho1 8 0.1800 0.4282 0.8871 1
Ho Ho2 8 0.1805 0.1592 0.3827 1
Se Se3 8 0.0727 0.1468 0.1268 1
Se Se4 8 0.0807 0.4155 0.6403 1
Se Se5 8 0.1741 0.1331 0.8719 1
N N6 8 0.2424 0.1327 0.5760 1
] | 1.521 | 0.3965 |
MP | Cs2NaBiCl6 | data_[Cs8Na4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0597]
_cell_length_b [11.0597]
_cell_length_c [11.0597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaBiCl6]
_chemical_formula_sum '[Cs8 Na4 Bi4 Cl24]'
_cell_volume [1352.7911]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2464 1
] | 3.713 | 0.5995 |
MP | Nd2P3H5WO9 | data_[Nd8P12H20W4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8591]
_cell_length_b [8.8124]
_cell_length_c [13.5471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2P3H5WO9]
_chemical_formula_sum '[Nd8 P12 H20 W4 O36]'
_cell_volume [1060.5006]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0783 0.7001 0.9586 1
Nd Nd1 4 0.3120 0.5396 0.7514 1
P P2 4 0.0329 0.0866 0.8328 1
P P3 4 0.2689 0.1982 0.5790 1
P P4 4 0.4385 0.7492 0.5610 1
H H5 4 0.1507 0.1831 0.8427 1
H H6 4 0.2594 0.2288 0.9840 1
H H7 4 0.2614 0.0177 0.7825 1
H H8 4 0.4899 0.0223 0.2136 1
H H9 4 0.4970 0.1057 0.9426 1
W W10 4 0.4025 0.6252 0.3392 1
O O11 4 0.0630 0.6655 0.6155 1
O O12 4 0.0712 0.5688 0.7915 1
O O13 4 0.0950 0.5644 0.3907 1
O O14 4 0.1596 0.0606 0.5405 1
O O15 4 0.2029 0.1901 0.1361 1
O O16 4 0.3288 0.7264 0.6141 1
O O17 4 0.3341 0.7065 0.9385 1
O O18 4 0.4307 0.1435 0.3821 1
O O19 4 0.4394 0.1674 0.6417 1
] | 2.488 | 0.5045 |
MP | Cs3BS3 | data_[Cs12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8647]
_cell_length_b [6.7432]
_cell_length_c [13.8429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3BS3]
_chemical_formula_sum '[Cs12 B4 S12]'
_cell_volume [988.7125]
_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 0.0319 0.2140 0.3577 1
Cs Cs1 4 0.2539 0.6484 0.4913 1
Cs Cs2 4 0.4035 0.0523 0.3024 1
B B3 4 0.2351 0.1270 0.6262 1
S S4 4 0.0955 0.2135 0.1185 1
S S5 4 0.2794 0.5566 0.2271 1
S S6 4 0.3338 0.1546 0.5350 1
] | 2.545 | 0.5097 |
MP | FeS2 | data_[Fe4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.4038]
_cell_length_b [5.4038]
_cell_length_c [5.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe4 S8]'
_cell_volume [157.7976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1171 0.6171 0.8829 1
] | 0.457 | 0.1932 |
MP | H6PbCBr3N | data_[H24Pb4C4Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5870]
_cell_length_b [8.5914]
_cell_length_c [12.2077]
_cell_angle_alpha [89.4309]
_cell_angle_beta [89.5225]
_cell_angle_gamma [89.9237]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H6PbCBr3N]
_chemical_formula_sum '[H24 Pb4 C4 Br12 N4]'
_cell_volume [900.5397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0251 0.3826 0.7048 1
H H1 1 0.0463 0.6019 0.3855 1
H H2 1 0.0690 0.4095 0.3865 1
H H3 1 0.0799 0.5853 0.7023 1
H H4 1 0.1095 0.4782 0.8840 1
H H5 1 0.1172 0.5097 0.2028 1
H H6 1 0.3783 0.0247 0.2069 1
H H7 1 0.3794 0.0361 0.7073 1
H H8 1 0.4194 0.9175 0.8873 1
H H9 1 0.4253 0.9162 0.3910 1
H H10 1 0.4623 0.1065 0.3856 1
H H11 1 0.4641 0.1045 0.8888 1
H H12 1 0.5191 0.8818 0.7053 1
H H13 1 0.5297 0.8812 0.2070 1
H H14 1 0.5790 0.0854 0.2030 1
H H15 1 0.5841 0.0819 0.7038 1
H H16 1 0.6056 0.9670 0.8866 1
H H17 1 0.6091 0.9817 0.3859 1
H H18 1 0.8775 0.5298 0.7067 1
H H19 1 0.8905 0.4898 0.3885 1
H H20 1 0.9245 0.4164 0.8898 1
H H21 1 0.9296 0.6041 0.2064 1
H H22 1 0.9407 0.3959 0.2051 1
H H23 1 0.9649 0.6060 0.8858 1
Pb Pb24 1 0.0017 0.0003 0.0069 1
Pb Pb25 1 0.5006 0.5012 0.0070 1
Pb Pb26 1 0.5020 0.5005 0.5070 1
Pb Pb27 1 0.9970 0.0009 0.5070 1
C C28 1 0.4955 0.0001 0.7338 1
C C29 1 0.4962 0.9976 0.2339 1
C C30 1 0.9952 0.4992 0.7330 1
C C31 1 0.9971 0.5022 0.2331 1
Br Br32 1 0.0003 0.9999 0.7498 1
Br Br33 1 0.2264 0.2723 0.5019 1
Br Br34 1 0.2296 0.7281 0.0019 1
Br Br35 1 0.2712 0.7717 0.5024 1
Br Br36 1 0.2777 0.2307 0.0030 1
Br Br37 1 0.4990 0.5006 0.7497 1
Br Br38 1 0.5006 0.4996 0.2497 1
Br Br39 1 0.7263 0.2268 0.5040 1
Br Br40 1 0.7312 0.7770 0.0026 1
Br Br41 1 0.7730 0.7259 0.5037 1
Br Br42 1 0.7747 0.2729 0.0037 1
Br Br43 1 0.9993 0.9999 0.2498 1
N N44 1 0.0005 0.5005 0.3551 1
N N45 1 0.4973 0.9981 0.8557 1
N N46 1 0.4991 0.0008 0.3560 1
N N47 1 0.9991 0.5005 0.8550 1
] | 2.517 | 0.5071 |
MP | H9BrO4 | data_[H36Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0467]
_cell_length_b [7.3734]
_cell_length_c [11.5878]
_cell_angle_alpha [89.8889]
_cell_angle_beta [89.0679]
_cell_angle_gamma [68.3172]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H9BrO4]
_chemical_formula_sum '[H36 Br4 O16]'
_cell_volume [559.3979]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0185 0.1482 0.6874 1
H H1 1 0.0249 0.9444 0.5068 1
H H2 1 0.0745 0.9647 0.2667 1
H H3 1 0.0757 0.5188 0.7419 1
H H4 1 0.1096 0.1789 0.0044 1
H H5 1 0.1283 0.4640 0.1582 1
H H6 1 0.1635 0.6596 0.4414 1
H H7 1 0.1837 0.9675 0.7573 1
H H8 1 0.1972 0.4881 0.3317 1
H H9 1 0.2044 0.1574 0.2516 1
H H10 1 0.3291 0.9810 0.3350 1
H H11 1 0.3534 0.4349 0.4486 1
H H12 1 0.3652 0.7070 0.0347 1
H H13 1 0.3683 0.3563 0.8155 1
H H14 1 0.3815 0.6716 0.7536 1
H H15 1 0.3849 0.3759 0.6782 1
H H16 1 0.4480 0.8021 0.6656 1
H H17 1 0.4967 0.8405 0.0244 1
H H18 1 0.5009 0.1554 0.5242 1
H H19 1 0.5655 0.1993 0.1608 1
H H20 1 0.6205 0.6193 0.1748 1
H H21 1 0.6264 0.2947 0.5342 1
H H22 1 0.6361 0.3338 0.2440 1
H H23 1 0.6399 0.6311 0.3119 1
H H24 1 0.6427 0.5581 0.9469 1
H H25 1 0.6788 0.9747 0.8267 1
H H26 1 0.8024 0.0441 0.2538 1
H H27 1 0.8082 0.4956 0.8313 1
H H28 1 0.8225 0.7967 0.7429 1
H H29 1 0.8330 0.3317 0.9424 1
H H30 1 0.8835 0.8222 0.5035 1
H H31 1 0.9035 0.5074 0.6574 1
H H32 1 0.9062 0.0034 0.7630 1
H H33 1 0.9469 0.4608 0.2382 1
H H34 1 0.9645 0.8484 0.1831 1
H H35 1 0.9737 0.0517 0.0012 1
Br Br36 1 0.0473 0.7128 0.0116 1
Br Br37 1 0.4502 0.1497 0.9784 1
Br Br38 1 0.5537 0.8416 0.4792 1
Br Br39 1 0.9419 0.2862 0.5123 1
O O40 1 0.0266 0.8107 0.5178 1
O O41 1 0.0387 0.0737 0.7613 1
O O42 1 0.1008 0.4113 0.2324 1
O O43 1 0.2453 0.0144 0.2644 1
O O44 1 0.2680 0.5423 0.3929 1
O O45 1 0.3193 0.4474 0.7502 1
O O46 1 0.3990 0.7982 0.7463 1
O O47 1 0.4852 0.2928 0.5414 1
O O48 1 0.5079 0.7040 0.0405 1
O O49 1 0.6132 0.2079 0.2399 1
O O50 1 0.6910 0.5453 0.2437 1
O O51 1 0.7305 0.4473 0.8925 1
O O52 1 0.7681 0.9438 0.7569 1
O O53 1 0.9212 0.5647 0.7322 1
O O54 1 0.9430 0.9202 0.2591 1
O O55 1 0.9673 0.1858 0.0175 1
] | 4.683 | 0.6568 |
MP | LaPaO4 | data_[La1Pa1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pa 1.5000 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8794]
_cell_length_b [3.8794]
_cell_length_c [5.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LaPaO4]
_chemical_formula_sum '[La1 Pa1 O4]'
_cell_volume [85.0706]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.5000 0.5000 0.5000 1
O O2 4 0.0000 0.5000 0.2725 1
] | 2.33 | 0.4894 |
MP | CaSO4 | data_[Ca4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4313]
_cell_length_b [6.9873]
_cell_length_c [8.1886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSO4]
_chemical_formula_sum '[Ca4 S4 O16]'
_cell_volume [296.9127]
_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 0.1901 0.1543 0.2836 1
S S1 4 0.3086 0.6608 0.1968 1
O O2 4 0.1310 0.6695 0.6206 1
O O3 4 0.1914 0.5103 0.2476 1
O O4 4 0.3341 0.5987 0.0354 1
O O5 4 0.4258 0.2081 0.1265 1
] | 5.968 | 0.7177 |
MP | CsSO2F | data_[Cs4S4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2360]
_cell_length_b [6.7815]
_cell_length_c [8.1510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsSO2F]
_chemical_formula_sum '[Cs4 S4 O8 F4]'
_cell_volume [455.2467]
_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 0.1450 0.7500 0.6164 1
S S1 4 0.0660 0.7500 0.1372 1
O O2 8 0.0965 0.5693 0.2345 1
F F3 4 0.2454 0.7500 0.0095 1
] | 4.411 | 0.6419 |
MP | Rb2MoO8 | data_[Rb8Mo4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0893]
_cell_length_b [8.7951]
_cell_length_c [13.6325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2MoO8]
_chemical_formula_sum '[Rb8 Mo4 O32]'
_cell_volume [762.7213]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0083 0.0191 0.7689 1
Rb Rb1 4 0.3445 0.1885 0.5929 1
Mo Mo2 4 0.3208 0.7208 0.5845 1
O O3 4 0.0820 0.6980 0.1093 1
O O4 4 0.1510 0.7452 0.4217 1
O O5 4 0.2036 0.5108 0.5774 1
O O6 4 0.2855 0.6268 0.1836 1
O O7 4 0.2886 0.6218 0.9718 1
O O8 4 0.3578 0.5517 0.6895 1
O O9 4 0.3676 0.2398 0.3406 1
O O10 4 0.4262 0.1430 0.9271 1
] | 1.91 | 0.445 |
MP | Na2SeO3 | data_[Na8Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9625]
_cell_length_b [10.1249]
_cell_length_c [7.0217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2SeO3]
_chemical_formula_sum '[Na8 Se4 O12]'
_cell_volume [352.8020]
_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 0.2432 0.7432 0.5928 1
Na Na1 4 0.2621 0.0861 0.6480 1
Se Se2 4 0.2168 0.0858 0.1904 1
O O3 4 0.1288 0.6007 0.3344 1
O O4 4 0.2464 0.5563 0.8291 1
O O5 4 0.2796 0.2116 0.3543 1
] | 4.223 | 0.6311 |
MP | Mn3Fe2Sb3O16 | data_[Mn6Fe4Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5859]
_cell_length_b [6.0295]
_cell_length_c [9.1379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3Fe2Sb3O16]
_chemical_formula_sum '[Mn6 Fe4 Sb6 O32]'
_cell_volume [583.2139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0860 0.2522 0.7103 1
Mn Mn1 2 0.1698 0.0000 0.2140 1
Fe Fe2 2 0.1563 0.5000 0.9906 1
Fe Fe3 2 0.3261 0.0000 0.4985 1
Sb Sb4 4 0.4179 0.2474 0.2115 1
Sb Sb5 2 0.3346 0.5000 0.7118 1
O O6 4 0.0816 0.2475 0.1045 1
O O7 4 0.2353 0.2806 0.8350 1
O O8 4 0.2627 0.2164 0.3350 1
O O9 4 0.4178 0.2511 0.6043 1
O O10 2 0.0068 0.0000 0.8141 1
O O11 2 0.0245 0.5000 0.8269 1
O O12 2 0.1630 0.5000 0.6006 1
O O13 2 0.1636 0.0000 0.6053 1
O O14 2 0.3345 0.5000 0.0950 1
O O15 2 0.3470 0.0000 0.0876 1
O O16 2 0.4811 0.0000 0.3442 1
O O17 2 0.4900 0.5000 0.3260 1
] | 0.397 | 0.1757 |
MP | Li3VOF5 | data_[Li6V2O2F10]
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 [Pc]
_cell_length_a [5.0676]
_cell_length_b [5.2545]
_cell_length_c [9.2309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3VOF5]
_chemical_formula_sum '[Li6 V2 O2 F10]'
_cell_volume [206.2829]
_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 0.2894 0.2891 0.2797 1
Li Li1 2 0.5213 0.2547 0.0132 1
Li Li2 2 0.7532 0.2103 0.7606 1
V V3 2 0.0259 0.2491 0.5028 1
O O4 2 0.3563 0.3979 0.5457 1
F F5 2 0.0795 0.3291 0.7253 1
F F6 2 0.2245 0.0878 0.0742 1
F F7 2 0.6312 0.0464 0.4313 1
F F8 2 0.7218 0.4697 0.9068 1
F F9 2 0.8959 0.1586 0.2613 1
] | 2.791 | 0.5312 |
MP | Ho2PbS4 | data_[Ho8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0225]
_cell_length_b [3.9817]
_cell_length_c [14.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ho2PbS4]
_chemical_formula_sum '[Ho8 Pb4 S16]'
_cell_volume [686.7133]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0669 0.7500 0.1107 1
Ho Ho1 4 0.0811 0.7500 0.6004 1
Pb Pb2 4 0.2411 0.7500 0.3372 1
S S3 4 0.0233 0.2500 0.7155 1
S S4 4 0.0856 0.7500 0.9226 1
S S5 4 0.1295 0.2500 0.4732 1
S S6 4 0.2073 0.2500 0.1725 1
] | 2.25 | 0.4815 |
MP | TcB | data_[Tc2B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [14.7608]
_cell_length_b [14.7608]
_cell_length_c [15.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [TcB]
_chemical_formula_sum '[Tc2 B2]'
_cell_volume [2933.6950]
_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
[
Tc Tc0 2 0.3333 0.6667 0.5056 1
B B1 2 0.3333 0.6667 0.6194 1
] | 1.376 | 0.3761 |
MP | LiCr(SiO3)2 | data_[Li8Cr8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2816]
_cell_length_b [18.1707]
_cell_length_c [8.7493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiCr(SiO3)2]
_chemical_formula_sum '[Li8 Cr8 Si16 O48]'
_cell_volume [839.6781]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1275 0.6232 0.0094 1
Cr Cr1 8 0.1252 0.6248 0.6547 1
Si Si2 8 0.0500 0.2257 0.1591 1
Si Si3 8 0.2053 0.5267 0.3377 1
O O4 8 0.0437 0.1907 0.9905 1
O O5 8 0.0474 0.1828 0.6661 1
O O6 8 0.0851 0.0527 0.2075 1
O O7 8 0.1786 0.6961 0.2300 1
O O8 8 0.2022 0.0651 0.8324 1
O O9 8 0.2096 0.0644 0.4962 1
] | 3.193 | 0.5631 |
MP | Ba2NaMg | data_[Ba4Na2Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.6460]
_cell_length_b [15.0245]
_cell_length_c [20.7469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2NaMg]
_chemical_formula_sum '[Ba4 Na2 Mg2]'
_cell_volume [4565.3256]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2591 0.0000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Mg Mg2 2 0.0000 0.5000 0.0000 1
] | 0.133 | 0.0799 |
MP | La7Cr2BO17 | data_[La28Cr8B4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0827]
_cell_length_b [18.3121]
_cell_length_c [13.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La7Cr2BO17]
_chemical_formula_sum '[La28 Cr8 B4 O68]'
_cell_volume [1658.0879]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1859 0.6552 0.4260 1
La La1 4 0.2004 0.7239 0.1788 1
La La2 4 0.2030 0.5193 0.2107 1
La La3 4 0.2201 0.6301 0.9368 1
La La4 4 0.2887 0.0534 0.0138 1
La La5 4 0.2888 0.2269 0.5957 1
La La6 4 0.3057 0.1076 0.3026 1
Cr Cr7 4 0.2203 0.5636 0.6830 1
Cr Cr8 4 0.2887 0.1970 0.8354 1
B B9 4 0.2509 0.0695 0.5010 1
O O10 4 0.0129 0.5308 0.7038 1
O O11 4 0.0502 0.6319 0.2421 1
O O12 4 0.0997 0.7311 0.9921 1
O O13 4 0.1085 0.1727 0.7175 1
O O14 4 0.1316 0.5633 0.5473 1
O O15 4 0.1624 0.0797 0.5728 1
O O16 4 0.1663 0.2374 0.9081 1
O O17 4 0.1945 0.0168 0.4223 1
O O18 4 0.2025 0.1449 0.1198 1
O O19 4 0.2932 0.6426 0.7491 1
O O20 4 0.3202 0.6097 0.1249 1
O O21 4 0.3651 0.5427 0.4046 1
O O22 4 0.3705 0.7404 0.3728 1
O O23 4 0.4019 0.1210 0.5016 1
O O24 4 0.4134 0.0025 0.2243 1
O O25 4 0.4326 0.2391 0.2987 1
O O26 4 0.4409 0.1301 0.9122 1
] | 1.277 | 0.3612 |
MP | P2IrClF6 | data_[P16Ir8Cl8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
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 [10.7388]
_cell_length_b [10.4536]
_cell_length_c [15.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2IrClF6]
_chemical_formula_sum '[P16 Ir8 Cl8 F48]'
_cell_volume [1474.8433]
_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 4 0.2512 0.1411 0.9529 1
P P1 4 0.2519 0.6026 0.9455 1
P P2 4 0.2520 0.5985 0.7400 1
P P3 4 0.2696 0.1388 0.7563 1
Ir Ir4 4 0.1297 0.5110 0.7988 1
Ir Ir5 4 0.1347 0.2276 0.8042 1
Cl Cl6 4 0.0077 0.1287 0.3563 1
Cl Cl7 4 0.0151 0.1350 0.1555 1
F F8 4 0.1633 0.1106 0.0059 1
F F9 4 0.1688 0.6307 0.6231 1
F F10 4 0.1722 0.6282 0.0050 1
F F11 4 0.2028 0.1187 0.6389 1
F F12 4 0.3291 0.7356 0.9614 1
F F13 4 0.3371 0.0118 0.9746 1
F F14 4 0.3380 0.7270 0.7838 1
F F15 4 0.3413 0.0038 0.7960 1
F F16 4 0.3774 0.2222 0.0419 1
F F17 4 0.3793 0.5167 0.7454 1
F F18 4 0.3876 0.5272 0.0325 1
F F19 4 0.4127 0.2128 0.7806 1
] | 1.045 | 0.3229 |
MP | InS | data_[In4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.7537]
_cell_length_b [10.7253]
_cell_length_c [4.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [InS]
_chemical_formula_sum '[In4 S4]'
_cell_volume [204.4718]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1256 0.1200 0.0000 1
S S1 4 0.0399 0.6541 0.0000 1
] | 1.351 | 0.3724 |
MP | MnH6SO7 | data_[Mn8H48S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.2106]
_cell_length_b [10.2195]
_cell_length_c [12.0862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MnH6SO7]
_chemical_formula_sum '[Mn8 H48 S8 O56]'
_cell_volume [1261.1639]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0887 0.6981 0.7257 1
H H1 8 0.0021 0.1052 0.5660 1
H H2 8 0.0253 0.0785 0.2767 1
H H3 8 0.1155 0.1943 0.6105 1
H H4 8 0.1393 0.1618 0.3281 1
H H5 8 0.2054 0.6519 0.5222 1
H H6 8 0.2271 0.6921 0.0306 1
S S7 8 0.1685 0.5004 0.3500 1
O O8 8 0.0194 0.1784 0.6152 1
O O9 8 0.0249 0.0263 0.8336 1
O O10 8 0.0422 0.1490 0.3315 1
O O11 8 0.1942 0.6398 0.3158 1
O O12 8 0.2073 0.0155 0.9674 1
O O13 8 0.2184 0.7268 0.5740 1
O O14 8 0.2452 0.0883 0.7778 1
] | 3.786 | 0.6043 |
MP | V30Cu34O95 | data_[V90Cu102O285]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.9588]
_cell_length_b [12.9588]
_cell_length_c [36.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [V30Cu34O95]
_chemical_formula_sum '[V90 Cu102 O285]'
_cell_volume [5281.0149]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 18 0.0173 0.1491 0.0636 1
V V1 18 0.0184 0.1541 0.2656 1
V V2 18 0.0185 0.1540 0.6655 1
V V3 18 0.0186 0.1541 0.4656 1
V V4 18 0.0191 0.1557 0.8663 1
Cu Cu5 18 0.0396 0.2785 0.3810 1
Cu Cu6 18 0.0400 0.2768 0.9810 1
Cu Cu7 18 0.0401 0.2773 0.1807 1
Cu Cu8 18 0.0410 0.2790 0.7809 1
Cu Cu9 18 0.0413 0.2795 0.5809 1
Cu Cu10 6 0.0000 0.0000 0.1995 1
Cu Cu11 6 0.0000 0.0000 0.4001 1
O O12 18 0.0174 0.1287 0.9594 1
O O13 18 0.0176 0.1259 0.7613 1
O O14 18 0.0177 0.1262 0.3610 1
O O15 18 0.0177 0.1263 0.5610 1
O O16 18 0.0180 0.1252 0.1616 1
O O17 18 0.0339 0.2663 0.6367 1
O O18 18 0.0341 0.2658 0.0364 1
O O19 18 0.0343 0.2668 0.8367 1
O O20 18 0.0344 0.2667 0.2368 1
O O21 18 0.0345 0.2665 0.4366 1
O O22 18 0.0868 0.8507 0.8987 1
O O23 18 0.0886 0.8508 0.6989 1
O O24 18 0.0886 0.8510 0.2989 1
O O25 18 0.0886 0.8508 0.4989 1
O O26 18 0.0897 0.8522 0.0994 1
O O27 6 0.0000 0.0000 0.1003 1
O O28 6 0.0000 0.0000 0.3000 1
O O29 3 0.0000 -0.0000 0.5000 1
] | 0.038 | 0.0304 |
MP | Mg9(FeN4)2 | data_[Mg18Fe4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9853]
_cell_length_b [4.3341]
_cell_length_c [7.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg9(FeN4)2]
_chemical_formula_sum '[Mg18 Fe4 N16]'
_cell_volume [462.6430]
_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 0.0421 0.0000 0.2132 1
Mg Mg1 4 0.0907 0.5000 0.9554 1
Mg Mg2 4 0.1671 0.0000 0.7418 1
Mg Mg3 4 0.1702 0.5000 0.4310 1
Mg Mg4 2 0.0000 0.5000 0.5000 1
Fe Fe5 4 0.2106 0.0000 0.1979 1
N N6 4 0.0363 0.5000 0.2503 1
N N7 4 0.1082 0.0000 0.9854 1
N N8 4 0.1700 0.5000 0.7392 1
N N9 4 0.1789 0.0000 0.4204 1
] | 0.021 | 0.019 |
MP | Nd4Re2O11 | data_[Nd16Re8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [12.8231]
_cell_length_b [12.8231]
_cell_length_c [5.6597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Nd4Re2O11]
_chemical_formula_sum '[Nd16 Re8 O44]'
_cell_volume [930.6465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0565 0.3613 0.6800 1
Nd Nd1 8 0.0652 0.8682 0.2481 1
Re Re2 8 0.1637 0.2739 0.1807 1
O O3 8 0.0544 0.3990 0.2640 1
O O4 8 0.0584 0.2199 0.9569 1
O O5 8 0.0918 0.2052 0.4423 1
O O6 8 0.1216 0.7061 0.4611 1
O O7 8 0.1588 0.7524 0.9450 1
O O8 2 0.0000 0.0000 0.0000 1
O O9 2 0.0000 0.0000 0.5000 1
] | 0.449 | 0.1909 |
MP | Al2O3 | data_[Al32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1925]
_cell_length_b [7.4418]
_cell_length_c [21.2882]
_cell_angle_alpha [81.4807]
_cell_angle_beta [87.2854]
_cell_angle_gamma [65.4414]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al32 O48]'
_cell_volume [882.3380]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0395 0.3343 0.1093 1
Al Al1 1 0.1360 0.6192 0.5671 1
Al Al2 1 0.1595 0.0426 0.7814 1
Al Al3 1 0.1615 0.2479 0.6234 1
Al Al4 1 0.2298 0.5854 0.4000 1
Al Al5 1 0.2600 0.1240 0.9098 1
Al Al6 1 0.2807 0.5275 0.9431 1
Al Al7 1 0.3085 0.9614 0.3227 1
Al Al8 1 0.3088 0.9457 0.5179 1
Al Al9 1 0.3958 0.7558 0.2066 1
Al Al10 1 0.4000 0.5878 0.7974 1
Al Al11 1 0.4776 0.0977 0.1805 1
Al Al12 1 0.4790 0.1085 0.4159 1
Al Al13 1 0.4799 0.4795 0.0912 1
Al Al14 1 0.5569 0.8195 0.0604 1
Al Al15 1 0.5574 0.7988 0.6967 1
Al Al16 1 0.5910 0.4786 0.6006 1
Al Al17 1 0.6740 0.0957 0.5840 1
Al Al18 1 0.6993 0.9137 0.8314 1
Al Al19 1 0.7196 0.6070 0.3841 1
Al Al20 1 0.7442 0.3053 0.7168 1
Al Al21 1 0.7672 0.2678 0.8653 1
Al Al22 1 0.7677 0.3275 0.2318 1
Al Al23 1 0.7971 0.4728 0.9833 1
Al Al24 1 0.8277 0.8382 0.4830 1
Al Al25 1 0.8418 0.9368 0.9522 1
Al Al26 1 0.8558 0.9116 0.2974 1
Al Al27 1 0.8761 0.4000 0.5045 1
Al Al28 1 0.9275 0.1165 0.4083 1
Al Al29 1 0.9770 0.6447 0.1946 1
Al Al30 1 0.9918 0.4768 0.7744 1
Al Al31 1 0.9975 0.8929 0.0947 1
O O32 1 0.0467 0.7547 0.9070 1
O O33 1 0.0470 0.3149 0.8495 1
O O34 1 0.0683 0.2546 0.7180 1
O O35 1 0.1165 0.1653 0.5481 1
O O36 1 0.1171 0.3772 0.9697 1
O O37 1 0.1217 0.7453 0.2424 1
O O38 1 0.1273 0.6243 0.4798 1
O O39 1 0.2422 0.0143 0.4302 1
O O40 1 0.2737 0.4636 0.7628 1
O O41 1 0.2992 0.7449 0.0734 1
O O42 1 0.3085 0.8231 0.7473 1
O O43 1 0.3175 0.4090 0.6195 1
O O44 1 0.3224 0.9984 0.2378 1
O O45 1 0.3514 0.2974 0.1133 1
O O46 1 0.3675 0.7173 0.5648 1
O O47 1 0.3831 0.9740 0.8401 1
O O48 1 0.4049 0.7110 0.3604 1
O O49 1 0.4174 0.3500 0.3900 1
O O50 1 0.4390 0.8768 0.9726 1
O O51 1 0.4667 0.0147 0.6393 1
O O52 1 0.4878 0.4960 0.8802 1
O O53 1 0.5089 0.8913 0.1389 1
O O54 1 0.5178 0.4488 0.0028 1
O O55 1 0.5199 0.5030 0.1785 1
O O56 1 0.5374 0.0328 0.5033 1
O O57 1 0.5611 0.0006 0.3408 1
O O58 1 0.5969 0.1082 0.8973 1
O O59 1 0.6263 0.5629 0.6742 1
O O60 1 0.6449 0.3281 0.5353 1
O O61 1 0.6768 0.7512 0.9442 1
O O62 1 0.6946 0.6754 0.4642 1
O O63 1 0.7041 0.4322 0.7849 1
O O64 1 0.7054 0.6784 0.2489 1
O O65 1 0.7094 0.1097 0.2257 1
O O66 1 0.7582 0.4847 0.2927 1
O O67 1 0.7710 0.1915 0.6497 1
O O68 1 0.7749 0.5374 0.0664 1
O O69 1 0.7766 0.7530 0.7659 1
O O70 1 0.7866 0.9097 0.0351 1
O O71 1 0.8581 0.0683 0.7996 1
O O72 1 0.8839 0.3574 0.4211 1
O O73 1 0.9043 0.8638 0.5648 1
O O74 1 0.9069 0.4908 0.5799 1
O O75 1 0.9531 0.6880 0.3556 1
O O76 1 0.9619 0.1237 0.9390 1
O O77 1 0.9698 0.1388 0.0978 1
O O78 1 0.9819 0.0785 0.3231 1
O O79 1 0.9974 0.3884 0.1894 1
] | 1.385 | 0.3774 |
MP | P2PdPbO7 | data_[P8Pd4Pb4O28]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6692]
_cell_length_b [6.1343]
_cell_length_c [7.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P2PdPbO7]
_chemical_formula_sum '[P8 Pd4 Pb4 O28]'
_cell_volume [627.6787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0877 0.7500 0.3223 1
P P1 4 0.1218 0.2500 0.7160 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
Pb Pb3 4 0.2428 0.2500 0.2595 1
O O4 8 0.0948 0.5373 0.2088 1
O O5 8 0.1193 0.0400 0.8340 1
O O6 4 0.0231 0.2500 0.5963 1
O O7 4 0.1601 0.7500 0.4722 1
O O8 4 0.2084 0.2500 0.5919 1
] | 0.329 | 0.1544 |
MP | C | data_[C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3792]
_cell_length_b [4.3792]
_cell_length_c [2.5147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [C]
_chemical_formula_sum '[C8]'
_cell_volume [48.2250]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 8 0.1803 0.1803 0.0000 1
] | 2.243 | 0.4808 |
MP | Ti3Mn3(SbO8)2 | data_[Ti3Mn3Sb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9542]
_cell_length_b [5.9873]
_cell_length_c [9.3580]
_cell_angle_alpha [90.2913]
_cell_angle_beta [90.9204]
_cell_angle_gamma [119.2612]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Mn3(SbO8)2]
_chemical_formula_sum '[Ti3 Mn3 Sb2 O16]'
_cell_volume [290.9688]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.1725 0.8485 0.7101 1
Ti Ti1 1 0.3361 0.1683 0.2109 1
Ti Ti2 1 0.8371 0.6620 0.2138 1
Mn Mn3 1 0.1676 0.3451 0.7123 1
Mn Mn4 1 0.6637 0.8336 0.7074 1
Mn Mn5 1 0.8317 0.1670 0.2051 1
Sb Sb6 1 0.3345 0.6576 0.9869 1
Sb Sb7 1 0.6705 0.3378 0.4898 1
O O8 1 0.0004 0.0078 0.8025 1
O O9 1 0.0006 0.0035 0.3001 1
O O10 1 0.0406 0.5178 0.8355 1
O O11 1 0.1730 0.8215 0.1059 1
O O12 1 0.1839 0.3411 0.1020 1
O O13 1 0.3305 0.6603 0.6097 1
O O14 1 0.3406 0.1708 0.6049 1
O O15 1 0.4584 0.4953 0.8409 1
O O16 1 0.4648 0.9486 0.8427 1
O O17 1 0.5114 0.0494 0.3441 1
O O18 1 0.5214 0.4803 0.3389 1
O O19 1 0.6592 0.8129 0.0997 1
O O20 1 0.6653 0.3299 0.1063 1
O O21 1 0.8371 0.6628 0.6043 1
O O22 1 0.8442 0.1850 0.5990 1
O O23 1 0.9552 0.4933 0.3429 1
] | 0.612 | 0.2337 |
MP | AlTeI7 | data_[Al2Te2I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.7589]
_cell_length_b [7.4803]
_cell_length_c [16.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [AlTeI7]
_chemical_formula_sum '[Al2 Te2 I14]'
_cell_volume [946.9064]
_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 0.2883 0.0044 0.1544 1
Te Te1 2 0.0018 0.4023 0.0017 1
I I2 2 0.1082 0.3844 0.3887 1
I I3 2 0.3138 0.3352 0.6618 1
I I4 2 0.3528 0.1260 0.0211 1
I I5 2 0.5100 0.1430 0.2788 1
I I6 2 0.7283 0.3933 0.5329 1
I I7 2 0.7845 0.1695 0.8903 1
I I8 2 0.9745 0.1198 0.1548 1
] | 1.885 | 0.4421 |
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