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 | Eu6Mg7H26 | data_[Eu12Mg14H52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7871]
_cell_length_b [5.5344]
_cell_length_c [11.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Eu6Mg7H26]
_chemical_formula_sum '[Eu12 Mg14 H52]'
_cell_volume [879.6229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.1465 0.5000 0.9108 1
Eu Eu1 4 0.1482 0.0000 0.6535 1
Eu Eu2 4 0.1598 0.5000 0.4026 1
Mg Mg3 4 0.0000 0.2556 0.0000 1
Mg Mg4 4 0.0160 0.0000 0.2797 1
Mg Mg5 4 0.2226 0.0000 0.2118 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
H H7 8 0.0114 0.2827 0.1801 1
H H8 8 0.0356 0.2440 0.4265 1
H H9 8 0.2472 0.2608 0.6402 1
H H10 8 0.2480 0.2460 0.1205 1
H H11 4 0.0885 0.0000 0.0711 1
H H12 4 0.0973 0.5000 0.0826 1
H H13 4 0.1177 0.0000 0.8294 1
H H14 4 0.1279 0.5000 0.6787 1
H H15 4 0.1540 0.0000 0.4185 1
] | 0.427 | 0.1846 |
MP | Na2AlFeF7 | data_[Na32Al16Fe16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5785]
_cell_length_b [7.3550]
_cell_length_c [24.5029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2AlFeF7]
_chemical_formula_sum '[Na32 Al16 Fe16 F112]'
_cell_volume [2234.3673]
_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 0.1264 0.0095 0.3784 1
Na Na1 8 0.2475 0.4517 0.7474 1
Na Na2 4 0.0000 0.0000 0.0000 1
Na Na3 4 0.0000 0.2072 0.7500 1
Na Na4 4 0.0000 0.5000 0.0000 1
Na Na5 4 0.2500 0.2500 0.5000 1
Al Al6 8 0.1264 0.2347 0.6259 1
Al Al7 4 0.0000 0.2502 0.2500 1
Al Al8 4 0.2500 0.2500 0.0000 1
Fe Fe9 8 0.1224 0.4893 0.8723 1
Fe Fe10 8 0.1265 0.2631 0.1259 1
F F11 8 0.0080 0.2846 0.8598 1
F F12 8 0.0330 0.3190 0.4088 1
F F13 8 0.0765 0.4335 0.2900 1
F F14 8 0.0770 0.0734 0.2905 1
F F15 8 0.0772 0.0035 0.6109 1
F F16 8 0.0883 0.2799 0.5512 1
F F17 8 0.1052 0.2529 0.2074 1
F F18 8 0.1499 0.2803 0.0447 1
F F19 8 0.1655 0.1869 0.7004 1
F F20 8 0.1677 0.4042 0.9534 1
F F21 8 0.1724 0.0491 0.9695 1
F F22 8 0.1745 0.4678 0.6406 1
F F23 8 0.2145 0.2954 0.8387 1
F F24 8 0.2385 0.3108 0.3879 1
] | 3.364 | 0.5756 |
MP | CuH4Pb2(ClO2)2 | data_[Cu1H4Pb2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.9663]
_cell_length_b [5.9663]
_cell_length_c [5.5625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CuH4Pb2(ClO2)2]
_chemical_formula_sum '[Cu1 H4 Pb2 Cl2 O4]'
_cell_volume [198.0058]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0256 1
H H1 4 0.2932 0.2932 0.1210 1
Pb Pb2 2 0.0000 0.5000 0.7300 1
Cl Cl3 1 0.0000 0.0000 0.4902 1
Cl Cl4 1 0.5000 0.5000 0.4185 1
O O5 4 0.2336 0.2336 0.9683 1
] | 0.176 | 0.0985 |
MP | NaSi2O5 | data_[Na8Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [10.3597]
_cell_length_b [10.3597]
_cell_length_c [9.4084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaSi2O5]
_chemical_formula_sum '[Na8 Si16 O40]'
_cell_volume [1009.7310]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0967 0.1418 0.1317 1
Si Si1 8 0.1239 0.3103 0.7772 1
Si Si2 8 0.1452 0.8532 0.4992 1
O O3 8 0.0011 0.1634 0.4357 1
O O4 8 0.0287 0.6429 0.8067 1
O O5 8 0.0740 0.1756 0.8698 1
O O6 8 0.1659 0.7624 0.6353 1
O O7 8 0.1813 0.2451 0.6262 1
] | 0.423 | 0.1834 |
MP | Rb2LiAsO4 | data_[Rb8Li4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.9110]
_cell_length_b [12.0208]
_cell_length_c [8.0086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Rb2LiAsO4]
_chemical_formula_sum '[Rb8 Li4 As4 O16]'
_cell_volume [569.0490]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0608 0.1506 1
Rb Rb1 4 0.0000 0.3970 0.0030 1
Li Li2 4 0.0000 0.2040 0.7306 1
As As3 4 0.0000 0.3107 0.4446 1
O O4 8 0.2373 0.3557 0.3396 1
O O5 4 0.0000 0.1676 0.4761 1
O O6 4 0.0000 0.3660 0.6448 1
] | 3.553 | 0.5888 |
MP | CsK2ScCl6 | data_[Cs4K8Sc4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4651]
_cell_length_b [11.4651]
_cell_length_c [11.4651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2ScCl6]
_chemical_formula_sum '[Cs4 K8 Sc4 Cl24]'
_cell_volume [1507.0625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2178 1
] | 4.07 | 0.622 |
MP | Te2W | data_[Te6W3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.5567]
_cell_length_b [3.5567]
_cell_length_c [32.5885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Te2W]
_chemical_formula_sum '[Te6 W3]'
_cell_volume [357.0227]
_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
[
Te Te0 2 0.0000 0.0000 0.0557 1
Te Te1 2 0.3333 0.6667 0.1756 1
Te Te2 2 0.3333 0.6667 0.7130 1
W W3 2 0.0000 0.0000 0.2313 1
W W4 1 0.3333 0.6667 0.0000 1
] | 0.664 | 0.246 |
MP | VCdBiO5 | data_[V8Cd8Bi8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.4993]
_cell_length_b [5.5862]
_cell_length_c [11.8841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [VCdBiO5]
_chemical_formula_sum '[V8 Cd8 Bi8 O40]'
_cell_volume [962.5609]
_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
[
V V0 4 0.1541 0.2054 0.0644 1
V V1 4 0.1569 0.2266 0.7126 1
Cd Cd2 4 0.0438 0.7396 0.8881 1
Cd Cd3 4 0.0871 0.7148 0.2287 1
Bi Bi4 4 0.0872 0.7558 0.5299 1
Bi Bi5 4 0.1983 0.2284 0.3785 1
O O6 4 0.0643 0.4300 0.7172 1
O O7 4 0.0789 0.9822 0.3771 1
O O8 4 0.0827 0.9480 0.0674 1
O O9 4 0.0848 0.4817 0.3968 1
O O10 4 0.0992 0.4106 0.9814 1
O O11 4 0.1374 0.9685 0.7914 1
O O12 4 0.1581 0.3401 0.1979 1
O O13 4 0.1660 0.1247 0.5716 1
O O14 4 0.2348 0.6412 0.5127 1
O O15 4 0.2420 0.8666 0.2532 1
] | 2.663 | 0.5202 |
MP | MnAl2Sb2(PO4)6 | data_[Mn2Al4Sb4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1383]
_cell_length_b [8.5537]
_cell_length_c [8.6273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnAl2Sb2(PO4)6]
_chemical_formula_sum '[Mn2 Al4 Sb4 P12 O48]'
_cell_volume [895.7023]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.1419 0.0011 0.7104 1
Sb Sb2 4 0.3563 0.5008 0.7838 1
P P3 4 0.1001 0.1470 0.3592 1
P P4 4 0.2426 0.7111 0.5032 1
P P5 4 0.3901 0.1417 0.6488 1
O O6 4 0.0070 0.0705 0.2607 1
O O7 4 0.0935 0.1720 0.8461 1
O O8 4 0.1013 0.1060 0.5298 1
O O9 4 0.1614 0.6038 0.4145 1
O O10 4 0.1789 0.6838 0.1105 1
O O11 4 0.2050 0.0831 0.2746 1
O O12 4 0.2854 0.0767 0.7151 1
O O13 4 0.3189 0.6968 0.8910 1
O O14 4 0.3302 0.6075 0.5869 1
O O15 4 0.4015 0.1144 0.4714 1
O O16 4 0.4021 0.1787 0.1589 1
O O17 4 0.4890 0.0681 0.7366 1
] | 2.476 | 0.5033 |
MP | Li2Co3BiO8 | data_[Li6Co9Bi3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7957]
_cell_length_b [5.7957]
_cell_length_c [15.2344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Co3BiO8]
_chemical_formula_sum '[Li6 Co9 Bi3 O24]'
_cell_volume [443.1692]
_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 6 0.0000 0.0000 0.1192 1
Co Co1 9 0.0000 0.5000 0.0000 1
Bi Bi2 3 -0.0000 -0.0000 0.5000 1
O O3 18 0.0213 0.5106 0.2644 1
O O4 6 0.0000 0.0000 0.2666 1
] | 1.111 | 0.3344 |
MP | Ti2Tl3P5S18 | data_[Ti8Tl12P20S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [23.1932]
_cell_length_b [6.4202]
_cell_length_c [20.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ti2Tl3P5S18]
_chemical_formula_sum '[Ti8 Tl12 P20 S72]'
_cell_volume [2982.7801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1177 0.2589 0.8708 1
Ti Ti1 4 0.3823 0.2413 0.1289 1
Tl Tl2 4 0.1574 0.1254 0.6760 1
Tl Tl3 4 0.3413 0.3728 0.3228 1
Tl Tl4 4 0.4955 0.4397 0.4955 1
P P5 4 0.1227 0.4205 0.0147 1
P P6 4 0.2427 0.0998 0.8581 1
P P7 4 0.2574 0.3994 0.1421 1
P P8 4 0.3779 0.0771 0.9854 1
P P9 4 0.4998 0.2485 0.2500 1
S S10 4 0.0202 0.0734 0.8351 1
S S11 4 0.0716 0.4475 0.0747 1
S S12 4 0.0760 0.4289 0.7626 1
S S13 4 0.0970 0.4253 0.4243 1
S S14 4 0.1320 0.1188 0.9849 1
S S15 4 0.1615 0.0553 0.3365 1
S S16 4 0.2100 0.4380 0.5530 1
S S17 4 0.2142 0.4040 0.2110 1
S S18 4 0.2183 0.3913 0.8822 1
S S19 4 0.2816 0.1081 0.1180 1
S S20 4 0.2861 0.0961 0.7894 1
S S21 4 0.2898 0.0621 0.4472 1
S S22 4 0.3385 0.4449 0.6633 1
S S23 4 0.3662 0.3779 0.0146 1
S S24 4 0.4034 0.0760 0.5760 1
S S25 4 0.4238 0.0706 0.2375 1
S S26 4 0.4295 0.0439 0.9265 1
S S27 4 0.4797 0.4249 0.1647 1
] | 1.303 | 0.3652 |
MP | SrSe | data_[Sr4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3038]
_cell_length_b [6.3038]
_cell_length_c [6.3038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrSe]
_chemical_formula_sum '[Sr4 Se4]'
_cell_volume [250.5057]
_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
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
] | 2.231 | 0.4796 |
MP | KCr2FeO8 | data_[K2Cr4Fe2O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8922]
_cell_length_b [5.5577]
_cell_length_c [7.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KCr2FeO8]
_chemical_formula_sum '[K2 Cr4 Fe2 O16]'
_cell_volume [388.6530]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.1315 0.5000 0.2938 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
O O3 8 0.0269 0.2501 0.3193 1
O O4 4 0.1872 0.5000 0.1019 1
O O5 4 0.2223 0.0000 0.5632 1
] | 1.744 | 0.4253 |
MP | KRb2GaF6 | data_[K10Rb20Ga10F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.0158]
_cell_length_b [14.0158]
_cell_length_c [9.0135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KRb2GaF6]
_chemical_formula_sum '[K10 Rb20 Ga10 F60]'
_cell_volume [1770.6333]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.1060 0.7879 0.2728 1
K K1 8 0.0888 0.2675 0.0000 1
Rb Rb2 4 0.0000 0.5000 0.2500 1
K K3 2 0.0000 0.0000 0.5000 1
Ga Ga4 8 0.0954 0.3036 0.5000 1
Ga Ga5 2 0.0000 0.0000 0.0000 1
F F6 16 0.0962 0.3004 0.2836 1
F F7 8 0.0364 0.6541 0.5000 1
F F8 8 0.0515 0.1731 0.5000 1
F F9 8 0.0642 0.8772 0.0000 1
F F10 8 0.0674 0.6381 0.0000 1
F F11 8 0.2266 0.2575 0.5000 1
F F12 4 0.0000 0.0000 0.2134 1
] | 5.776 | 0.7094 |
MP | GeF2 | data_[Ge4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9713]
_cell_length_b [5.2396]
_cell_length_c [8.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [GeF2]
_chemical_formula_sum '[Ge4 F8]'
_cell_volume [214.7916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.2261 0.0253 0.1240 1
F F1 4 0.0344 0.6270 0.5307 1
F F2 4 0.0946 0.2538 0.2853 1
] | 4.06 | 0.6214 |
MP | S2N2Cl | data_[S16N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9558]
_cell_length_b [7.0598]
_cell_length_c [14.0696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [S2N2Cl]
_chemical_formula_sum '[S16 N16 Cl8]'
_cell_volume [924.8262]
_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
[
S S0 4 0.0540 0.1355 0.2104 1
S S1 4 0.2658 0.5367 0.6491 1
S S2 4 0.3331 0.1970 0.5704 1
S S3 4 0.3455 0.2426 0.2716 1
N N4 4 0.1126 0.5407 0.6638 1
N N5 4 0.1928 0.2423 0.2873 1
N N6 4 0.2626 0.0982 0.0548 1
N N7 4 0.3453 0.1178 0.6795 1
Cl Cl8 4 0.0432 0.6665 0.9149 1
Cl Cl9 4 0.4346 0.7486 0.9125 1
] | 2.604 | 0.515 |
MP | Zn3Fe2(SeO3)6 | data_[Zn6Fe4Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
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 [12.7224]
_cell_length_b [8.5300]
_cell_length_c [7.8083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3Fe2(SeO3)6]
_chemical_formula_sum '[Zn6 Fe4 Se12 O36]'
_cell_volume [841.8077]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3770 0.6016 0.6161 1
Zn Zn1 2 0.5000 0.0000 0.5000 1
Fe Fe2 4 0.1712 0.0050 0.8580 1
Se Se3 4 0.0452 0.1959 0.1338 1
Se Se4 4 0.2212 0.5999 0.9412 1
Se Se5 4 0.3954 0.1794 0.8164 1
O O6 4 0.0474 0.6097 0.2463 1
O O7 4 0.1156 0.0307 0.0850 1
O O8 4 0.1318 0.2285 0.8008 1
O O9 4 0.2474 0.5206 0.1429 1
O O10 4 0.2479 0.6993 0.4829 1
O O11 4 0.3233 0.0874 0.9659 1
O O12 4 0.3363 0.5422 0.8581 1
O O13 4 0.4760 0.0284 0.7591 1
O O14 4 0.4990 0.2395 0.4544 1
] | 2.471 | 0.5029 |
MP | HoZr6(PO4)9 | data_[Ho2Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.9421]
_cell_length_b [8.9421]
_cell_length_c [22.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [HoZr6(PO4)9]
_chemical_formula_sum '[Ho2 Zr12 P18 O72]'
_cell_volume [1585.2648]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.1489 1
Zr Zr2 4 0.3333 0.6667 0.5299 1
Zr Zr3 4 0.3333 0.6667 0.8129 1
P P4 12 0.0566 0.3738 0.4214 1
P P5 6 0.0000 0.2917 0.7500 1
O O6 12 0.0124 0.1780 0.4231 1
O O7 12 0.0318 0.2045 0.6960 1
O O8 12 0.1149 0.4893 0.0755 1
O O9 12 0.1504 0.4584 0.3646 1
O O10 12 0.1586 0.4678 0.7600 1
O O11 12 0.1714 0.4580 0.4749 1
] | 3.743 | 0.6015 |
MP | AlWO4 | data_[Al2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3819]
_cell_length_b [6.4387]
_cell_length_c [3.0901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [AlWO4]
_chemical_formula_sum '[Al2 W2 O8]'
_cell_volume [126.9767]
_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 0.0000 0.5000 0.0000 1
W W1 2 0.0000 0.0000 0.5000 1
O O2 4 0.0000 0.2054 0.0000 1
O O3 4 0.1941 0.5000 0.5000 1
] | 2.98 | 0.5466 |
MP | Te(HO)6 | data_[Te2H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.5491]
_cell_length_b [5.5491]
_cell_length_c [8.9497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Te(HO)6]
_chemical_formula_sum '[Te2 H12 O12]'
_cell_volume [275.5881]
_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
[
Te Te0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0987 0.3034 0.5000 1
H H2 4 0.0000 0.0000 0.3157 1
O O3 8 0.2349 0.2611 0.0000 1
O O4 4 0.0000 0.0000 0.2088 1
] | 1.573 | 0.4035 |
MP | CaC2 | data_[Ca2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4072]
_cell_length_b [5.9043]
_cell_length_c [3.8973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca2 C4]'
_cell_volume [101.4160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
C C1 4 0.1133 0.4355 0.0000 1
] | 2.864 | 0.5373 |
MP | Ba3TiO5 | data_[Ba12Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4175]
_cell_length_b [7.4175]
_cell_length_c [12.0051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3TiO5]
_chemical_formula_sum '[Ba12 Ti4 O20]'
_cell_volume [660.5101]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1814 0.3186 0.0000 1
Ba Ba1 4 0.0000 0.0000 0.2500 1
Ti Ti2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1383 0.3617 0.6572 1
O O4 4 0.0000 0.0000 0.0000 1
] | 2.483 | 0.504 |
MP | TlW3Br7 | data_[Tl8W24Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnnn]
_cell_length_a [14.1294]
_cell_length_b [14.4146]
_cell_length_c [14.4510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [48]
_chemical_formula_structural [TlW3Br7]
_chemical_formula_sum '[Tl8 W24 Br56]'
_cell_volume [2943.2413]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2500 0.2500 0.2500 1
Tl Tl1 2 0.0000 0.5000 0.0000 1
Tl Tl2 2 0.0000 0.5000 0.5000 1
W W3 8 0.1275 0.2096 0.7203 1
W W4 8 0.2087 0.2816 0.8696 1
W W5 8 0.2195 0.3701 0.7087 1
Br Br6 8 0.0438 0.1562 0.3216 1
Br Br7 8 0.0558 0.3618 0.7977 1
Br Br8 8 0.1174 0.1208 0.8813 1
Br Br9 8 0.1385 0.2971 0.5588 1
Br Br10 8 0.1530 0.3265 0.0390 1
Br Br11 8 0.1746 0.4602 0.3473 1
Br Br12 8 0.1991 0.0588 0.6422 1
] | 2.334 | 0.4898 |
MP | LiNiSnO4 | data_[Li1Ni1Sn1O4]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1871]
_cell_length_b [3.0450]
_cell_length_c [5.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiNiSnO4]
_chemical_formula_sum '[Li1 Ni1 Sn1 O4]'
_cell_volume [80.3480]
_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 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.5000 0.5000 0.0000 1
Sn Sn2 1 0.5000 0.0000 0.5000 1
O O3 2 0.2715 0.5000 0.2679 1
O O4 2 0.3009 0.0000 0.7979 1
] | 0.303 | 0.1458 |
MP | K2NiPb(NO2)6 | data_[K8Ni4Pb4N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3]
_cell_length_a [10.7033]
_cell_length_b [10.7033]
_cell_length_c [10.7033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [202]
_chemical_formula_structural [K2NiPb(NO2)6]
_chemical_formula_sum '[K8 Ni4 Pb4 N24 O48]'
_cell_volume [1226.1830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
N N3 24 0.0000 0.0000 0.1953 1
O O4 48 0.0000 0.1008 0.2563 1
] | 1.799 | 0.432 |
MP | CeZr3O8 | data_[Ce2Zr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7071]
_cell_length_b [7.3878]
_cell_length_c [10.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CeZr3O8]
_chemical_formula_sum '[Ce2 Zr6 O16]'
_cell_volume [294.3814]
_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
[
Ce Ce0 2 0.5000 0.0000 0.5020 1
Zr Zr1 4 0.0000 0.2446 0.2499 1
Zr Zr2 2 0.5000 0.0000 0.9975 1
O O3 4 0.5000 0.2396 0.1034 1
O O4 4 0.5000 0.2416 0.8468 1
O O5 2 0.0000 0.0000 0.1521 1
O O6 2 0.0000 0.0000 0.3877 1
O O7 2 0.0000 0.0000 0.6543 1
O O8 2 0.0000 0.0000 0.9062 1
] | 2.187 | 0.4751 |
MP | CaPbI4 | data_[Ca1Pb1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3710]
_cell_length_b [4.5950]
_cell_length_c [8.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaPbI4]
_chemical_formula_sum '[Ca1 Pb1 I4]'
_cell_volume [271.7287]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.5000 0.5000 1
Pb Pb1 1 0.0000 0.0000 0.0000 1
I I2 2 0.2414 0.0000 0.3421 1
I I3 2 0.2479 0.5000 0.8235 1
] | 2.916 | 0.5415 |
MP | LiTi(Si2O5)2 | data_[Li2Ti2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.0172]
_cell_length_b [5.2667]
_cell_length_c [11.5715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiTi(Si2O5)2]
_chemical_formula_sum '[Li2 Ti2 Si8 O20]'
_cell_volume [456.1262]
_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 0.2544 0.2500 1
Ti Ti1 2 0.0000 0.2477 0.7500 1
Si Si2 4 0.2987 0.0381 0.1511 1
Si Si3 4 0.2992 0.4638 0.5000 1
O O4 4 0.1514 0.4926 0.8617 1
O O5 4 0.1533 0.0002 0.7180 1
O O6 4 0.2711 0.3281 0.0966 1
O O7 4 0.2713 0.1740 0.5420 1
O O8 2 0.5000 0.0034 0.2500 1
O O9 2 0.5000 0.5000 0.0000 1
] | 0.392 | 0.1742 |
MP | Rb2Ga2B2O7 | data_[Rb8Ga8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9275]
_cell_length_b [7.8672]
_cell_length_c [12.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Ga2B2O7]
_chemical_formula_sum '[Rb8 Ga8 B8 O28]'
_cell_volume [827.5254]
_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 0.0533 0.6255 0.6514 1
Rb Rb1 4 0.4670 0.1279 0.3730 1
Ga Ga2 4 0.1544 0.1215 0.6143 1
Ga Ga3 4 0.3147 0.5690 0.3666 1
B B4 4 0.1849 0.6294 0.9392 1
B B5 4 0.3455 0.0922 0.0870 1
O O6 4 0.0449 0.7142 0.9186 1
O O7 4 0.1763 0.5342 0.2293 1
O O8 4 0.2128 0.0277 0.4908 1
O O9 4 0.2607 0.0677 0.9766 1
O O10 4 0.2839 0.1931 0.1584 1
O O11 4 0.3091 0.7015 0.9057 1
O O12 4 0.4838 0.0089 0.1341 1
] | 3.889 | 0.6109 |
MP | ZnH3CNO3 | data_[Zn4H12C4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [Pna2_1]
_cell_length_a [9.2907]
_cell_length_b [7.7278]
_cell_length_c [5.5856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [ZnH3CNO3]
_chemical_formula_sum '[Zn4 H12 C4 N4 O12]'
_cell_volume [401.0278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1447 0.8344 0.7088 1
H H1 4 0.0377 0.3525 0.9841 1
H H2 4 0.0794 0.7265 0.2862 1
H H3 4 0.1215 0.5558 0.4500 1
C C4 4 0.1235 0.1418 0.4435 1
N N5 4 0.0691 0.6723 0.4532 1
O O6 4 0.0120 0.8989 0.9692 1
O O7 4 0.1582 0.2787 0.3226 1
O O8 4 0.2211 0.0470 0.5425 1
] | 3.683 | 0.5976 |
MP | SrSbSe2F | data_[Sr2Sb2Se4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1240]
_cell_length_b [4.1240]
_cell_length_c [14.7574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrSbSe2F]
_chemical_formula_sum '[Sr2 Sb2 Se4 F2]'
_cell_volume [250.9851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.4017 1
Sb Sb1 2 0.0000 0.5000 0.8629 1
Se Se2 2 0.0000 0.5000 0.1126 1
Se Se3 2 0.0000 0.5000 0.6897 1
F F4 2 0.0000 0.0000 0.5000 1
] | 0.12 | 0.074 |
MP | Li3Cr(Si2O5)3 | data_[Li24Cr8Si48O120]
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 [Cmce]
_cell_length_a [14.1182]
_cell_length_b [17.1194]
_cell_length_c [10.1678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3Cr(Si2O5)3]
_chemical_formula_sum '[Li24 Cr8 Si48 O120]'
_cell_volume [2457.4984]
_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 0.0000 0.0707 0.7622 1
Li Li1 8 0.2411 0.5000 0.5000 1
Li Li2 8 0.2500 0.2377 0.2500 1
Cr Cr3 8 0.2500 0.0894 0.7500 1
Si Si4 16 0.1107 0.1872 0.9555 1
Si Si5 16 0.1113 0.1305 0.4872 1
Si Si6 16 0.1151 0.4267 0.6974 1
O O7 16 0.1167 0.2245 0.5152 1
O O8 16 0.1447 0.1337 0.0799 1
O O9 16 0.1462 0.3809 0.8328 1
O O10 16 0.1623 0.4901 0.3318 1
O O11 16 0.1732 0.1786 0.8253 1
O O12 16 0.1743 0.4208 0.0840 1
O O13 8 0.0000 0.0574 0.2037 1
O O14 8 0.0000 0.1035 0.5061 1
O O15 8 0.0000 0.1616 0.9176 1
] | 3.786 | 0.6043 |
MP | CsMgAs(H6O5)2 | data_[Cs4Mg4As4H48O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.2764]
_cell_length_b [10.2764]
_cell_length_c [10.2764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CsMgAs(H6O5)2]
_chemical_formula_sum '[Cs4 Mg4 As4 H48 O40]'
_cell_volume [1085.2362]
_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 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
As As2 4 0.2500 0.2500 0.7500 1
H H3 48 0.0566 0.0566 0.7391 1
O O4 24 0.0000 0.0000 0.2047 1
O O5 16 0.1529 0.3471 0.8471 1
] | 4.29 | 0.635 |
MP | ZrTe7SeCl6 | data_[Zr4Te28Se4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7779]
_cell_length_b [11.9851]
_cell_length_c [15.6793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZrTe7SeCl6]
_chemical_formula_sum '[Zr4 Te28 Se4 Cl24]'
_cell_volume [2076.0249]
_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 0.2059 0.7148 0.0990 1
Te Te1 4 0.1258 0.1605 0.8019 1
Te Te2 4 0.1553 0.2130 0.1631 1
Te Te3 4 0.1973 0.1490 0.4490 1
Te Te4 4 0.2683 0.5148 0.8511 1
Te Te5 4 0.3466 0.0501 0.8574 1
Te Te6 4 0.3531 0.0631 0.0357 1
Te Te7 4 0.3782 0.1321 0.2686 1
Se Se8 4 0.4066 0.2278 0.5348 1
Cl Cl9 4 0.0705 0.6177 0.9587 1
Cl Cl10 4 0.0732 0.6211 0.5701 1
Cl Cl11 4 0.0864 0.6392 0.1915 1
Cl Cl12 4 0.3135 0.7054 0.5023 1
Cl Cl13 4 0.3336 0.5409 0.1338 1
Cl Cl14 4 0.3586 0.6990 0.7355 1
] | 1.031 | 0.3205 |
MP | CrBr3 | data_[Cr6Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.4461]
_cell_length_b [6.4461]
_cell_length_c [20.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CrBr3]
_chemical_formula_sum '[Cr6 Br18]'
_cell_volume [737.1584]
_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
[
Cr Cr0 6 0.0000 0.0000 0.3334 1
Br Br1 18 0.0002 0.6416 0.9299 1
] | 1.276 | 0.361 |
MP | TmNiBi | data_[Tm4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.4267]
_cell_length_b [6.4267]
_cell_length_c [6.4267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmNiBi]
_chemical_formula_sum '[Tm4 Ni4 Bi4]'
_cell_volume [265.4406]
_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
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
] | 0.149 | 0.087 |
MP | LiMg30BO32 | data_[Li1Mg30B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.4477]
_cell_length_b [8.4477]
_cell_length_c [8.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg30BO32]
_chemical_formula_sum '[Li1 Mg30 B1 O32]'
_cell_volume [607.9752]
_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 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2469 0.2471 1
Mg Mg2 8 0.2541 0.5000 0.2506 1
Mg Mg3 4 0.2492 0.2492 0.5000 1
Mg Mg4 4 0.2492 0.2492 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
B B9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2507 0.2507 0.2484 1
O O11 4 0.0000 0.2519 0.5000 1
O O12 4 0.0000 0.2620 0.0000 1
O O13 4 0.0000 0.5000 0.2447 1
O O14 4 0.2497 0.5000 0.5000 1
O O15 4 0.2932 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2545 1
O O17 2 0.5000 0.5000 0.2530 1
] | 4.209 | 0.6303 |
MP | K4LiIO6 | data_[K32Li8I8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.1354]
_cell_length_b [11.4577]
_cell_length_c [13.4823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [K4LiIO6]
_chemical_formula_sum '[K32 Li8 I8 O48]'
_cell_volume [1565.6697]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0643 0.5560 0.8907 1
K K1 8 0.1172 0.5937 0.3090 1
K K2 8 0.1649 0.0222 0.0619 1
K K3 8 0.2064 0.1904 0.6901 1
Li Li4 8 0.1989 0.7479 0.4904 1
I I5 8 0.0456 0.2456 0.3985 1
O O6 8 0.0291 0.6667 0.4918 1
O O7 8 0.0329 0.6502 0.6955 1
O O8 8 0.1097 0.1463 0.2949 1
O O9 8 0.1134 0.6514 0.0946 1
O O10 8 0.1393 0.1488 0.4938 1
O O11 8 0.2021 0.1584 0.8954 1
] | 2.312 | 0.4877 |
MP | LiVBO4 | data_[Li4V4B4O16]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.3234]
_cell_length_b [4.8522]
_cell_length_c [8.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiVBO4]
_chemical_formula_sum '[Li4 V4 B4 O16]'
_cell_volume [317.1442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0107 0.3278 0.3751 1
Li Li1 2 0.5076 0.1889 0.7660 1
V V2 2 0.2580 0.3153 0.1354 1
V V3 2 0.7574 0.1800 0.5242 1
B B4 2 0.1320 0.1904 0.7534 1
B B5 2 0.6346 0.3054 0.1551 1
O O6 2 0.1231 0.3035 0.9189 1
O O7 2 0.1531 0.1105 0.2644 1
O O8 2 0.2726 0.3192 0.7001 1
O O9 2 0.4768 0.2172 0.1946 1
O O10 2 0.6330 0.3946 0.6274 1
O O11 2 0.6541 0.1565 0.0041 1
O O12 2 0.7733 0.2229 0.3048 1
O O13 2 0.9750 0.2693 0.6225 1
] | 1.452 | 0.387 |
MP | H4N2O3 | data_[H16N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3759]
_cell_length_b [5.6934]
_cell_length_c [6.9985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H4N2O3]
_chemical_formula_sum '[H16 N8 O12]'
_cell_volume [333.7383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0160 0.6035 0.8193 1
H H1 8 0.2145 0.5048 0.6251 1
N N2 4 0.0889 0.7500 0.8154 1
N N3 4 0.1645 0.7500 0.0055 1
O O4 8 0.2301 0.0431 0.4903 1
O O5 4 0.0761 0.7500 0.1516 1
] | 5.044 | 0.6753 |
MP | MnH8C2S2(NO2)2 | data_[Mn2H16C4S4N4O8]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0683]
_cell_length_b [9.2096]
_cell_length_c [7.6560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1097]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH8C2S2(NO2)2]
_chemical_formula_sum '[Mn2 H16 C4 S4 N4 O8]'
_cell_volume [519.2564]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.5000 0.0000 0.0000 1
H H1 4 0.1713 0.6215 0.4554 1
H H2 4 0.2508 0.5570 0.6612 1
H H3 4 0.2983 0.5389 0.1066 1
H H4 4 0.3733 0.6965 0.1735 1
C C5 4 0.2245 0.2151 0.3607 1
S S6 4 0.0958 0.0709 0.3178 1
N N7 4 0.3189 0.1814 0.8945 1
O O8 4 0.2848 0.6174 0.5735 1
O O9 4 0.3938 0.5931 0.2096 1
] | 3.361 | 0.5754 |
MP | Cs5Ti6AgSe27 | data_[Cs10Ti12Ag2Se54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [14.1171]
_cell_length_b [14.1171]
_cell_length_c [14.0896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Cs5Ti6AgSe27]
_chemical_formula_sum '[Cs10 Ti12 Ag2 Se54]'
_cell_volume [2431.7488]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0312 0.6537 0.2529 1
Cs Cs1 2 0.3333 0.6667 0.0834 1
Cs Cs2 2 0.3333 0.6667 0.4497 1
Ti Ti3 6 0.0143 0.3259 0.1338 1
Ti Ti4 6 0.0160 0.3376 0.3930 1
Ag Ag5 2 0.0000 0.0000 0.0066 1
Se Se6 6 0.0127 0.4740 0.5199 1
Se Se7 6 0.0747 0.1907 0.3881 1
Se Se8 6 0.0951 0.2017 0.1177 1
Se Se9 6 0.1091 0.3096 0.7647 1
Se Se10 6 0.1250 0.5254 0.8985 1
Se Se11 6 0.1343 0.4620 0.2603 1
Se Se12 6 0.1489 0.3303 0.5091 1
Se Se13 6 0.1550 0.3507 0.0093 1
Se Se14 6 0.1786 0.4782 0.6759 1
] | 0.59 | 0.2283 |
MP | Na4Sn3S8 | data_[Na16Sn12S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.4381]
_cell_length_b [7.4335]
_cell_length_c [17.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4Sn3S8]
_chemical_formula_sum '[Na16 Sn12 S32]'
_cell_volume [1513.0298]
_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 0.1407 0.3735 0.6641 1
Na Na1 8 0.2369 0.3350 0.8761 1
Sn Sn2 8 0.1013 0.1665 0.4676 1
Sn Sn3 4 0.0000 0.0834 0.2500 1
S S4 8 0.0196 0.3183 0.3503 1
S S5 8 0.0201 0.1512 0.9270 1
S S6 8 0.1829 0.0703 0.7527 1
S S7 8 0.2025 0.4688 0.5157 1
] | 1.651 | 0.4137 |
MP | K2LiTlCl6 | data_[K8Li4Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.3610]
_cell_length_b [10.3610]
_cell_length_c [10.3610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiTlCl6]
_chemical_formula_sum '[K8 Li4 Tl4 Cl24]'
_cell_volume [1112.2483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2522 1
] | 1.58 | 0.4044 |
MP | LaBr3 | data_[La2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.1271]
_cell_length_b [8.1271]
_cell_length_c [4.5122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [LaBr3]
_chemical_formula_sum '[La2 Br6]'
_cell_volume [258.0997]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.2500 1
Br Br1 6 0.0869 0.3891 0.7500 1
] | 2.927 | 0.5424 |
MP | LiSbP2O7 | data_[Li8Sb8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.3000]
_cell_length_b [17.2230]
_cell_length_c [8.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiSbP2O7]
_chemical_formula_sum '[Li8 Sb8 P16 O56]'
_cell_volume [1198.3776]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1828 0.7439 0.6297 1
Li Li1 4 0.2000 0.7531 0.0745 1
Sb Sb2 4 0.0128 0.3880 0.7667 1
Sb Sb3 4 0.0142 0.1176 0.2653 1
P P4 4 0.0838 0.8187 0.3713 1
P P5 4 0.0922 0.3083 0.3598 1
P P6 4 0.0930 0.5757 0.6647 1
P P7 4 0.1212 0.0808 0.6581 1
O O8 4 0.0019 0.9834 0.1407 1
O O9 4 0.0035 0.2992 0.5167 1
O O10 4 0.0164 0.5712 0.4999 1
O O11 4 0.0443 0.3895 0.2796 1
O O12 4 0.0474 0.2441 0.2352 1
O O13 4 0.0492 0.7319 0.3949 1
O O14 4 0.0768 0.1377 0.8112 1
O O15 4 0.1245 0.8522 0.5392 1
O O16 4 0.1331 0.1366 0.5124 1
O O17 4 0.1377 0.4975 0.7343 1
O O18 4 0.2100 0.5520 0.2075 1
O O19 4 0.2162 0.8317 0.2476 1
O O20 4 0.2249 0.8117 0.8765 1
O O21 4 0.2384 0.6329 0.6701 1
] | 3.641 | 0.5948 |
MP | KSiO3 | data_[K16Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.7984]
_cell_length_b [10.0885]
_cell_length_c [11.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KSiO3]
_chemical_formula_sum '[K16 Si16 O48]'
_cell_volume [1340.4447]
_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 8 0.0000 0.1784 0.9685 1
K K1 8 0.2500 0.2360 0.2500 1
Si Si2 8 0.0000 0.0088 0.6840 1
Si Si3 8 0.1959 0.0000 0.5000 1
O O4 16 0.1107 0.0478 0.3907 1
O O5 16 0.2197 0.1200 0.9656 1
O O6 8 0.0000 0.0446 0.1804 1
O O7 8 0.0000 0.1668 0.7096 1
] | 0.213 | 0.1133 |
MP | Y2Ge2O7 | data_[Y8Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8475]
_cell_length_b [6.8690]
_cell_length_c [12.4064]
_cell_angle_alpha [93.8519]
_cell_angle_beta [92.9679]
_cell_angle_gamma [92.6161]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y2Ge2O7]
_chemical_formula_sum '[Y8 Ge8 O28]'
_cell_volume [580.7274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0456 0.3319 0.1126 1
Y Y1 2 0.1110 0.0808 0.3564 1
Y Y2 2 0.3147 0.8316 0.1189 1
Y Y3 2 0.3663 0.2300 0.6307 1
Ge Ge4 2 0.1447 0.6142 0.3777 1
Ge Ge5 2 0.1685 0.1470 0.8864 1
Ge Ge6 2 0.3899 0.7351 0.6028 1
Ge Ge7 2 0.4860 0.6677 0.8362 1
O O8 2 0.0010 0.3363 0.9176 1
O O9 2 0.0081 0.0203 0.1833 1
O O10 2 0.0386 0.2250 0.5823 1
O O11 2 0.0704 0.3958 0.3033 1
O O12 2 0.2251 0.9190 0.6225 1
O O13 2 0.2446 0.0965 0.0182 1
O O14 2 0.2915 0.7168 0.9185 1
O O15 2 0.2936 0.7868 0.3113 1
O O16 2 0.2957 0.5596 0.4930 1
O O17 2 0.3411 0.4922 0.1174 1
O O18 2 0.3664 0.2113 0.8123 1
O O19 2 0.3909 0.5539 0.7006 1
O O20 2 0.3974 0.1635 0.4510 1
O O21 2 0.3994 0.1312 0.2233 1
] | 3.743 | 0.6015 |
MP | LiAgF4 | data_[Li4Ag4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0622]
_cell_length_b [6.2948]
_cell_length_c [4.9902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAgF4]
_chemical_formula_sum '[Li4 Ag4 F16]'
_cell_volume [319.4807]
_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 0.1574 0.7500 1
Ag Ag1 4 0.2500 0.2500 0.5000 1
F F2 8 0.1101 0.1017 0.1815 1
F F3 8 0.1294 0.3504 0.6772 1
] | 1.339 | 0.3706 |
MP | Cs3Cu2Cl5 | data_[Cs12Cu8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4783]
_cell_length_b [10.6363]
_cell_length_c [13.3029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3Cu2Cl5]
_chemical_formula_sum '[Cs12 Cu8 Cl20]'
_cell_volume [1341.1170]
_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 0.0387 0.5132 0.6790 1
Cs Cs1 4 0.1073 0.2500 0.9540 1
Cu Cu2 4 0.2077 0.2500 0.5490 1
Cu Cu3 4 0.2351 0.7500 0.8628 1
Cl Cl4 8 0.1853 0.5668 0.9409 1
Cl Cl5 4 0.0235 0.7500 0.4892 1
Cl Cl6 4 0.1792 0.2500 0.2069 1
Cl Cl7 4 0.1969 0.7500 0.2027 1
] | 2.307 | 0.4872 |
MP | Li7CuAs4ClO14 | data_[Li28Cu4As16Cl4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.2520]
_cell_length_b [8.4937]
_cell_length_c [15.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li7CuAs4ClO14]
_chemical_formula_sum '[Li28 Cu4 As16 Cl4 O56]'
_cell_volume [1313.7894]
_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 0.0357 0.0751 0.5046 1
Li Li1 4 0.0915 0.2911 0.1774 1
Li Li2 4 0.2038 0.2099 0.6806 1
Li Li3 4 0.2210 0.0894 0.3416 1
Li Li4 4 0.2638 0.2403 0.9957 1
Li Li5 4 0.3507 0.2309 0.5265 1
Li Li6 4 0.4248 0.0593 0.1914 1
Cu Cu7 4 0.2165 0.4957 0.3401 1
As As8 4 0.0167 0.1861 0.8449 1
As As9 4 0.0737 0.4457 0.5171 1
As As10 4 0.3859 0.4842 0.1702 1
As As11 4 0.4292 0.1916 0.8428 1
Cl Cl12 4 0.2010 0.0744 0.1154 1
O O13 4 0.0072 0.4509 0.0966 1
O O14 4 0.0123 0.0347 0.7589 1
O O15 4 0.0651 0.3355 0.7788 1
O O16 4 0.0897 0.2980 0.3187 1
O O17 4 0.1287 0.0906 0.9168 1
O O18 4 0.1482 0.2686 0.5405 1
O O19 4 0.1694 0.4383 0.9575 1
O O20 4 0.2441 0.4436 0.2178 1
O O21 4 0.3274 0.0826 0.7718 1
O O22 4 0.3729 0.2733 0.3897 1
O O23 4 0.3747 0.3663 0.8807 1
O O24 4 0.3960 0.3211 0.6446 1
O O25 4 0.4069 0.3569 0.0871 1
O O26 4 0.4255 0.0825 0.9450 1
] | 0.387 | 0.1727 |
MP | Nd4MnS7 | data_[Nd8Mn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8530]
_cell_length_b [9.8530]
_cell_length_c [6.9954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd4MnS7]
_chemical_formula_sum '[Nd8 Mn2 S14]'
_cell_volume [588.1357]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.1642 0.7865 0.2674 1
Nd Nd1 2 0.3333 0.6667 0.8140 1
Mn Mn2 2 0.0000 0.0000 0.4946 1
S S3 6 0.0738 0.5180 0.0309 1
S S4 6 0.1117 0.8669 0.6637 1
S S5 2 0.3333 0.6667 0.4325 1
] | 0.133 | 0.0799 |
MP | LiFeF4 | data_[Li8Fe8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.2159]
_cell_length_b [10.2159]
_cell_length_c [6.0040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li8 Fe8 F32]'
_cell_volume [626.6108]
_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 0.0626 0.7500 0.6250 1
Fe Fe1 8 0.0357 0.2500 0.1250 1
F F2 16 0.0681 0.1736 0.4106 1
F F3 16 0.1076 0.6592 0.2841 1
] | 3.053 | 0.5524 |
MP | LiSm(WO4)2 | data_[Li2Sm2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2895]
_cell_length_b [5.2895]
_cell_length_c [11.3663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [LiSm(WO4)2]
_chemical_formula_sum '[Li2 Sm2 W4 O16]'
_cell_volume [318.0175]
_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
Sm Sm1 2 0.0000 0.5000 0.2500 1
W W2 2 0.0000 0.0000 0.5000 1
W W3 2 0.0000 0.5000 0.7500 1
O O4 8 0.1552 0.2434 0.4113 1
O O5 8 0.1589 0.7468 0.8359 1
] | 4.154 | 0.6271 |
MP | GeCN2 | data_[Ge3C3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5876]
_cell_length_b [3.5876]
_cell_length_c [14.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [GeCN2]
_chemical_formula_sum '[Ge3 C3 N6]'
_cell_volume [164.5861]
_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
[
Ge Ge0 3 -0.0000 -0.0000 0.0000 1
C C1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.4161 1
] | 1.047 | 0.3233 |
MP | Si3NCl9 | data_[Si6N2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8389]
_cell_length_b [8.8786]
_cell_length_c [14.6184]
_cell_angle_alpha [93.0785]
_cell_angle_beta [99.7704]
_cell_angle_gamma [112.1782]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3NCl9]
_chemical_formula_sum '[Si6 N2 Cl18]'
_cell_volume [803.2622]
_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
[
Si Si0 1 0.1709 0.9374 0.2487 1
Si Si1 1 0.2224 0.4596 0.7901 1
Si Si2 1 0.7953 0.6280 0.1469 1
Si Si3 1 0.8608 0.2207 0.6366 1
Si Si4 1 0.9545 0.1158 0.8289 1
Si Si5 1 0.9962 0.6394 0.3513 1
N N6 1 0.0099 0.2663 0.7526 1
N N7 1 0.9900 0.7342 0.2486 1
Cl Cl8 1 0.0146 0.0925 0.2313 1
Cl Cl9 1 0.0498 0.2196 0.5428 1
Cl Cl10 1 0.1603 0.2024 0.9563 1
Cl Cl11 1 0.1633 0.5847 0.8960 1
Cl Cl12 1 0.2538 0.6014 0.6834 1
Cl Cl13 1 0.2794 0.6119 0.3932 1
Cl Cl14 1 0.3586 0.9564 0.1517 1
Cl Cl15 1 0.3811 0.0216 0.3751 1
Cl Cl16 1 0.4885 0.5640 0.1675 1
Cl Cl17 1 0.5127 0.4421 0.8285 1
Cl Cl18 1 0.6215 0.9910 0.6164 1
Cl Cl19 1 0.6527 0.0489 0.8567 1
Cl Cl20 1 0.7085 0.3756 0.6067 1
Cl Cl21 1 0.7617 0.4077 0.3295 1
Cl Cl22 1 0.8218 0.7747 0.0427 1
Cl Cl23 1 0.8394 0.4260 0.0975 1
Cl Cl24 1 0.9356 0.7641 0.4572 1
Cl Cl25 1 0.9992 0.9144 0.7789 1
] | 5.246 | 0.6852 |
MP | NbCo(PbO3)2 | data_[Nb4Co4Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0445]
_cell_length_b [8.0445]
_cell_length_c [8.0445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbCo(PbO3)2]
_chemical_formula_sum '[Nb4 Co4 Pb8 O24]'
_cell_volume [520.5877]
_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
[
Nb Nb0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.0000 0.5000 1
Pb Pb2 8 0.2500 0.2500 0.2500 1
O O3 24 0.0000 0.0000 0.2506 1
] | 1.23 | 0.3538 |
MP | K2TcH9 | data_[K6Tc3H27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tc 1.9000 1.3500 0.7417
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.6046]
_cell_length_b [9.6046]
_cell_length_c [5.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [K2TcH9]
_chemical_formula_sum '[K6 Tc3 H27]'
_cell_volume [447.1080]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.2621 0.5000 1
K K1 3 0.0000 0.5885 0.0000 1
Tc Tc2 2 0.3333 0.6667 0.5000 1
Tc Tc3 1 0.0000 0.0000 0.0000 1
H H4 12 0.2252 0.5336 0.2818 1
H H5 6 0.0000 0.8733 0.2115 1
H H6 6 0.1458 0.6319 0.5000 1
H H7 3 0.0000 0.1724 0.0000 1
] | 4.945 | 0.6704 |
MP | Li7NbS6 | data_[Li14Nb2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.1913]
_cell_length_b [7.2563]
_cell_length_c [12.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li7NbS6]
_chemical_formula_sum '[Li14 Nb2 S12]'
_cell_volume [537.7015]
_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 0.1261 0.2661 0.0187 1
Li Li1 2 0.1851 0.0928 0.7992 1
Li Li2 2 0.3746 0.4081 0.4548 1
Li Li3 2 0.4782 0.4820 0.2668 1
Li Li4 2 0.4945 0.0843 0.1856 1
Li Li5 2 0.6584 0.0226 0.9821 1
Li Li6 2 0.8658 0.3678 0.1681 1
Nb Nb7 2 0.9915 0.2464 0.4955 1
S S8 2 0.2478 0.2306 0.2485 1
S S9 2 0.3724 0.2442 0.6346 1
S S10 2 0.4652 0.2631 0.0065 1
S S11 2 0.8324 0.2606 0.6104 1
S S12 2 0.8659 0.0172 0.8732 1
S S13 2 0.8842 0.4971 0.3619 1
] | 2.174 | 0.4737 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0883]
_cell_length_b [8.5358]
_cell_length_c [4.7360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [326.9772]
_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 0.1105 0.0041 0.0616 1
Fe Fe1 4 0.0645 0.6562 0.9597 1
P P2 4 0.2415 0.8319 0.5503 1
O O3 4 0.0917 0.4240 0.1125 1
O O4 4 0.0966 0.9187 0.6914 1
O O5 4 0.2109 0.8128 0.2277 1
O O6 4 0.2416 0.1688 0.1885 1
] | 3.547 | 0.5884 |
MP | Li4V5Fe3O16 | data_[Li4V5Fe3O16]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9010]
_cell_length_b [5.9517]
_cell_length_c [9.5457]
_cell_angle_alpha [89.3907]
_cell_angle_beta [89.1866]
_cell_angle_gamma [60.5564]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V5Fe3O16]
_chemical_formula_sum '[Li4 V5 Fe3 O16]'
_cell_volume [291.9246]
_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 0.0009 0.0071 0.4948 1
Li Li1 1 0.0066 0.9994 0.9947 1
Li Li2 1 0.3269 0.3299 0.3920 1
Li Li3 1 0.6582 0.6683 0.8967 1
V V4 1 0.1682 0.6576 0.7101 1
V V5 1 0.1706 0.1789 0.7197 1
V V6 1 0.3330 0.3343 0.9900 1
V V7 1 0.3465 0.8219 0.2211 1
V V8 1 0.6667 0.6671 0.4908 1
Fe Fe9 1 0.6657 0.1669 0.7128 1
Fe Fe10 1 0.8293 0.3402 0.2118 1
Fe Fe11 1 0.8310 0.8329 0.2106 1
O O12 1 0.0082 0.0073 0.8058 1
O O13 1 0.0143 0.9959 0.3054 1
O O14 1 0.0344 0.4743 0.8434 1
O O15 1 0.1718 0.6666 0.0974 1
O O16 1 0.1759 0.1741 0.0945 1
O O17 1 0.3322 0.3147 0.6025 1
O O18 1 0.3487 0.8227 0.5947 1
O O19 1 0.4724 0.4758 0.8460 1
O O20 1 0.4726 0.0403 0.8438 1
O O21 1 0.5094 0.5262 0.3441 1
O O22 1 0.5145 0.9583 0.3429 1
O O23 1 0.6460 0.6789 0.1044 1
O O24 1 0.6690 0.1701 0.0971 1
O O25 1 0.8385 0.3345 0.5962 1
O O26 1 0.8406 0.8296 0.5981 1
O O27 1 0.9478 0.5256 0.3464 1
] | 0.659 | 0.2449 |
MP | KAs3(PbO3)4 | data_[K2As6Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3304]
_cell_length_b [10.3304]
_cell_length_c [7.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KAs3(PbO3)4]
_chemical_formula_sum '[K2 As6 Pb8 O24]'
_cell_volume [695.5452]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.9845 1
As As1 6 0.0163 0.6257 0.7538 1
Pb Pb2 6 0.0002 0.2602 0.7499 1
Pb Pb3 2 0.3333 0.6667 0.4829 1
O O4 6 0.0851 0.7403 0.5697 1
O O5 6 0.0881 0.7474 0.9306 1
O O6 6 0.0964 0.5124 0.7465 1
O O7 6 0.1752 0.4792 0.2604 1
] | 3.473 | 0.5833 |
MP | AlNiAg2F7 | data_[Al4Ni4Ag8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2848]
_cell_length_b [10.1893]
_cell_length_c [7.6878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [AlNiAg2F7]
_chemical_formula_sum '[Al4 Ni4 Ag8 F28]'
_cell_volume [570.6429]
_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 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
Ag Ag3 4 0.2500 0.2500 0.7500 1
F F4 16 0.1791 0.1121 0.4281 1
F F5 8 0.0000 0.0842 0.7112 1
F F6 4 0.0000 0.2500 0.1399 1
] | 1.97 | 0.4518 |
MP | Li5CuSO2 | data_[Li5Cu1S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8633]
_cell_length_b [3.8633]
_cell_length_c [7.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li5CuSO2]
_chemical_formula_sum '[Li5 Cu1 S1 O2]'
_cell_volume [115.6761]
_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 4 0.0000 0.5000 0.2776 1
Li Li1 1 0.0000 0.0000 0.5000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
S S3 1 0.5000 0.5000 0.5000 1
O O4 2 0.0000 0.0000 0.2351 1
] | 2.543 | 0.5095 |
MP | KBP2PbO8 | data_[K4B4P8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0652]
_cell_length_b [10.1976]
_cell_length_c [8.7731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0624]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KBP2PbO8]
_chemical_formula_sum '[K4 B4 P8 Pb4 O32]'
_cell_volume [754.6720]
_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 0.3057 0.0708 0.2459 1
B B1 4 0.3760 0.3600 0.5002 1
P P2 4 0.0519 0.3299 0.2585 1
P P3 4 0.4436 0.4230 0.2347 1
Pb Pb4 4 0.2168 0.3093 0.7815 1
O O5 4 0.0078 0.2327 0.0954 1
O O6 4 0.0422 0.4710 0.1983 1
O O7 4 0.1223 0.0811 0.8209 1
O O8 4 0.2289 0.2833 0.4011 1
O O9 4 0.3608 0.3022 0.1150 1
O O10 4 0.3609 0.4479 0.6233 1
O O11 4 0.4042 0.4444 0.3846 1
O O12 4 0.4538 0.1975 0.8405 1
] | 4.598 | 0.6522 |
MP | Li8MnO5F | data_[Li16Mn2O10F2]
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 [5.5280]
_cell_length_b [5.5816]
_cell_length_c [10.9977]
_cell_angle_alpha [89.5412]
_cell_angle_beta [89.5910]
_cell_angle_gamma [61.8557]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8MnO5F]
_chemical_formula_sum '[Li16 Mn2 O10 F2]'
_cell_volume [299.2003]
_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 0.0185 0.2908 0.2722 1
Li Li1 1 0.0226 0.6194 0.1222 1
Li Li2 1 0.2880 0.6868 0.2735 1
Li Li3 1 0.3154 0.9734 0.7716 1
Li Li4 1 0.3288 0.3343 0.9235 1
Li Li5 1 0.3374 0.3275 0.4123 1
Li Li6 1 0.3593 0.0190 0.1236 1
Li Li7 1 0.3857 0.6311 0.6228 1
Li Li8 1 0.6130 0.3684 0.1220 1
Li Li9 1 0.6445 0.9793 0.6216 1
Li Li10 1 0.6647 0.6687 0.4237 1
Li Li11 1 0.6652 0.6666 0.9123 1
Li Li12 1 0.6884 0.0251 0.2714 1
Li Li13 1 0.7094 0.3119 0.7732 1
Li Li14 1 0.9772 0.3841 0.6225 1
Li Li15 1 0.9787 0.7137 0.7716 1
Mn Mn16 1 0.0116 0.9972 0.4820 1
Mn Mn17 1 0.9934 0.0065 0.9818 1
O O18 1 0.0003 0.0006 0.1758 1
O O19 1 0.0040 0.0030 0.6754 1
O O20 1 0.0120 0.6719 0.9463 1
O O21 1 0.3243 0.6637 0.4504 1
O O22 1 0.3311 0.9889 0.9481 1
O O23 1 0.3315 0.3338 0.2139 1
O O24 1 0.6664 0.3297 0.9492 1
O O25 1 0.6685 0.6664 0.7137 1
O O26 1 0.6785 0.0016 0.4457 1
O O27 1 0.9812 0.3373 0.4480 1
F F28 1 0.3363 0.3303 0.7108 1
F F29 1 0.6640 0.6692 0.2105 1
] | 0.744 | 0.264 |
MP | KSiPCO7 | data_[K2Si2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0973]
_cell_length_b [6.0088]
_cell_length_c [10.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KSiPCO7]
_chemical_formula_sum '[K2 Si2 P2 C2 O14]'
_cell_volume [309.6183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2488 0.6324 0.7902 1
Si Si1 2 0.2329 0.7221 0.3544 1
P P2 2 0.2646 0.2254 0.4477 1
C C3 2 0.2874 0.7565 0.1341 1
O O4 2 0.0575 0.2250 0.5549 1
O O5 2 0.0585 0.7343 0.1962 1
O O6 2 0.2303 0.0246 0.3545 1
O O7 2 0.2324 0.4250 0.3527 1
O O8 2 0.3195 0.7988 0.0166 1
O O9 2 0.4533 0.7227 0.4926 1
O O10 2 0.4776 0.7353 0.2284 1
] | 5.33 | 0.6892 |
MP | Li3PWCO7 | data_[Li6P2W2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1124]
_cell_length_b [6.6712]
_cell_length_c [9.2790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3PWCO7]
_chemical_formula_sum '[Li6 P2 W2 C2 O14]'
_cell_volume [314.7603]
_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 0.1818 0.0373 0.2568 1
Li Li1 2 0.3248 0.7500 0.8862 1
P P2 2 0.2695 0.7500 0.6094 1
W W3 2 0.3461 0.2500 0.6756 1
C C4 2 0.1593 0.2500 0.9597 1
O O5 4 0.4064 0.5701 0.6977 1
O O6 2 0.0255 0.2500 0.8280 1
O O7 2 0.0257 0.2500 0.3731 1
O O8 2 0.0382 0.2500 0.0754 1
O O9 2 0.3162 0.7500 0.4484 1
O O10 2 0.4096 0.2500 0.9658 1
] | 0.958 | 0.3071 |
MP | Ta2Hg3S(O2F5)2 | data_[Ta16Hg24S8O32F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
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 [Fdd2]
_cell_length_a [16.0059]
_cell_length_b [18.7048]
_cell_length_c [9.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ta2Hg3S(O2F5)2]
_chemical_formula_sum '[Ta16 Hg24 S8 O32 F80]'
_cell_volume [2843.9564]
_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
[
Ta Ta0 16 0.0612 0.3070 0.9915 1
Hg Hg1 16 0.1155 0.0993 0.2133 1
Hg Hg2 8 0.0000 0.0000 0.2522 1
S S3 8 0.0000 0.0000 0.8538 1
O O4 16 0.0410 0.4463 0.4429 1
O O5 16 0.0617 0.0356 0.7563 1
F F6 16 0.0433 0.2049 0.0013 1
F F7 16 0.0566 0.1822 0.4795 1
F F8 16 0.0633 0.3123 0.1938 1
F F9 16 0.0755 0.3051 0.7922 1
F F10 16 0.0765 0.4084 0.9853 1
] | 2.465 | 0.5023 |
MP | PrMnO3 | data_[Pr4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9096]
_cell_length_b [7.7170]
_cell_length_c [5.5218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrMnO3]
_chemical_formula_sum '[Pr4 Mn4 O12]'
_cell_volume [251.8162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0683 0.2500 0.9853 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1866 0.5467 0.2155 1
O O3 4 0.0243 0.7500 0.5924 1
] | 0.057 | 0.0417 |
MP | MgAl10O16 | data_[Mg3Al30O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7191]
_cell_length_b [5.7191]
_cell_length_c [27.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgAl10O16]
_chemical_formula_sum '[Mg3 Al30 O48]'
_cell_volume [775.6314]
_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 3 0.0000 0.0000 0.1900 1
Al Al1 9 0.0107 0.5054 0.7459 1
Al Al2 9 0.1679 0.3358 0.5865 1
Al Al3 3 0.0000 0.0000 0.3082 1
Al Al4 3 0.0000 0.0000 0.5022 1
Al Al5 3 0.0000 0.0000 0.6902 1
Al Al6 3 0.0000 0.0000 0.8107 1
O O7 9 0.0014 0.5007 0.3802 1
O O8 9 0.0030 0.5015 0.6192 1
O O9 9 0.0250 0.5125 0.1242 1
O O10 9 0.1870 0.3741 0.2116 1
O O11 3 0.0000 0.0000 0.1173 1
O O12 3 0.0000 0.0000 0.3770 1
O O13 3 0.0000 0.0000 0.6246 1
O O14 3 0.0000 0.0000 0.8774 1
] | 4.493 | 0.6465 |
MP | Al2VCl8 | data_[Al8V4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.7559]
_cell_length_b [8.1518]
_cell_length_c [11.6981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2VCl8]
_chemical_formula_sum '[Al8 V4 Cl32]'
_cell_volume [1323.7228]
_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 8 0.0842 0.2426 0.0303 1
V V1 4 0.0000 0.0021 0.7500 1
Cl Cl2 8 0.0619 0.2193 0.6775 1
Cl Cl3 8 0.0807 0.2238 0.2137 1
Cl Cl4 8 0.1475 0.0231 0.0116 1
Cl Cl5 8 0.1541 0.4618 0.0508 1
] | 0.842 | 0.2846 |
MP | Li2Cu2P4O13 | data_[Li4Cu4P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7208]
_cell_length_b [8.4616]
_cell_length_c [11.7768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Cu2P4O13]
_chemical_formula_sum '[Li4 Cu4 P8 O26]'
_cell_volume [468.0542]
_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 0.0110 0.5620 0.3837 1
Cu Cu1 4 0.0173 0.5242 0.1274 1
P P2 2 0.2914 0.7500 0.7459 1
P P3 2 0.3727 0.2500 0.4738 1
P P4 2 0.4157 0.7500 0.9883 1
P P5 2 0.4526 0.7500 0.2905 1
O O6 4 0.1260 0.5957 0.7461 1
O O7 4 0.2147 0.0969 0.4782 1
O O8 4 0.2253 0.5982 0.9940 1
O O9 4 0.3127 0.5973 0.2417 1
O O10 2 0.2254 0.2500 0.6947 1
O O11 2 0.3155 0.2500 0.9323 1
O O12 2 0.3591 0.7500 0.4269 1
O O13 2 0.4715 0.7500 0.6432 1
O O14 2 0.4821 0.2500 0.1410 1
] | 0.22 | 0.116 |
MP | In2Cl3 | data_[In64Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7734]
_cell_length_b [25.4381]
_cell_length_c [14.7434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [In2Cl3]
_chemical_formula_sum '[In64 Cl96]'
_cell_volume [4790.5907]
_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
[
In In0 8 0.0783 0.5544 0.3790 1
In In1 8 0.0797 0.1549 0.3271 1
In In2 8 0.0812 0.1613 0.8585 1
In In3 8 0.0854 0.5296 0.8650 1
In In4 8 0.2319 0.6589 0.6075 1
In In5 8 0.2428 0.1637 0.5795 1
In In6 8 0.2471 0.0051 0.6124 1
In In7 4 0.0773 0.7500 0.3719 1
In In8 4 0.0892 0.7500 0.8690 1
Cl Cl9 8 0.0163 0.6766 0.4806 1
Cl Cl10 8 0.0841 0.5530 0.6257 1
Cl Cl11 8 0.0907 0.5638 0.0994 1
Cl Cl12 8 0.1033 0.6518 0.8597 1
Cl Cl13 8 0.1343 0.6769 0.2657 1
Cl Cl14 8 0.1607 0.0694 0.7254 1
Cl Cl15 8 0.1626 0.0556 0.4835 1
Cl Cl16 8 0.1674 0.0441 0.2412 1
Cl Cl17 8 0.1782 0.0598 0.9942 1
Cl Cl18 4 0.0582 0.7500 0.0421 1
Cl Cl19 4 0.1040 0.7500 0.6914 1
Cl Cl20 4 0.1050 0.2500 0.7053 1
Cl Cl21 4 0.1065 0.2500 0.1649 1
Cl Cl22 4 0.2120 0.2500 0.4005 1
Cl Cl23 4 0.2438 0.2500 0.9522 1
] | 2.508 | 0.5063 |
MP | Rb2V4O9 | data_[Rb4V8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [5.7807]
_cell_length_b [5.7807]
_cell_length_c [15.2436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [Rb2V4O9]
_chemical_formula_sum '[Rb4 V8 O18]'
_cell_volume [509.3802]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2440 0.7348 0.0000 1
V V1 8 0.1489 0.7132 0.2996 1
O O2 8 0.1828 0.3784 0.2868 1
O O3 8 0.2279 0.2298 0.0976 1
O O4 2 0.0000 0.0000 0.2500 1
] | 0.096 | 0.0624 |
MP | Rb4BaV6O18 | data_[Rb24Ba6V36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [14.0182]
_cell_length_b [14.0182]
_cell_length_c [19.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Rb4BaV6O18]
_chemical_formula_sum '[Rb24 Ba6 V36 O108]'
_cell_volume [3400.8443]
_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 18 0.0829 0.3356 0.8325 1
Rb Rb1 6 0.0000 0.0000 0.4996 1
Ba Ba2 6 0.0000 0.0000 0.2674 1
V V3 18 0.0635 0.2549 0.6423 1
V V4 18 0.1456 0.4211 0.0235 1
O O5 18 0.0002 0.3447 0.0042 1
O O6 18 0.0350 0.1495 0.3766 1
O O7 18 0.1052 0.2153 0.2086 1
O O8 18 0.1668 0.0229 0.5981 1
O O9 18 0.1722 0.3526 0.0920 1
O O10 18 0.2075 0.4265 0.4556 1
] | 3.065 | 0.5533 |
MP | Bi4Se3N2 | data_[Bi8Se6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6207]
_cell_length_b [3.9780]
_cell_length_c [9.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi4Se3N2]
_chemical_formula_sum '[Bi8 Se6 N4]'
_cell_volume [455.9831]
_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
[
Bi Bi0 4 0.1271 0.0000 0.4180 1
Bi Bi1 4 0.1834 0.5000 0.1194 1
Se Se2 4 0.1439 0.5000 0.7227 1
Se Se3 2 0.0000 0.0000 0.0000 1
N N4 4 0.1909 0.5000 0.3636 1
] | 0.448 | 0.1906 |
MP | ErC8N4Cl7 | data_[Er2C16N8Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [8.9463]
_cell_length_b [13.8522]
_cell_length_c [8.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [ErC8N4Cl7]
_chemical_formula_sum '[Er2 C16 N8 Cl14]'
_cell_volume [1052.3093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.6383 1
C C1 4 0.0792 0.3271 0.3427 1
C C2 4 0.1767 0.3439 0.6185 1
C C3 4 0.2142 0.5354 0.9442 1
C C4 4 0.2307 0.1759 0.8814 1
N N5 4 0.1390 0.3426 0.4675 1
N N6 4 0.2284 0.6041 0.0424 1
Cl Cl7 4 0.1174 0.8913 0.8305 1
Cl Cl8 4 0.1380 0.8826 0.3558 1
Cl Cl9 4 0.2317 0.1095 0.6006 1
Cl Cl10 2 0.0000 0.5000 0.9089 1
] | 0.991 | 0.3132 |
MP | Pr3CuGeSe7 | data_[Pr6Cu2Ge2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7055]
_cell_length_b [10.7055]
_cell_length_c [6.1819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr3CuGeSe7]
_chemical_formula_sum '[Pr6 Cu2 Ge2 Se14]'
_cell_volume [613.5687]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.1304 0.3554 0.7485 1
Cu Cu1 2 0.0000 0.0000 0.2170 1
Ge Ge2 2 0.3333 0.6667 0.3321 1
Se Se3 6 0.0941 0.2557 0.2301 1
Se Se4 6 0.0989 0.5796 0.4894 1
Se Se5 2 0.3333 0.6667 0.9504 1
] | 1.219 | 0.3521 |
MP | LuSc(BO3)2 | data_[Lu3Sc3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.8563]
_cell_length_b [4.8563]
_cell_length_c [15.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LuSc(BO3)2]
_chemical_formula_sum '[Lu3 Sc3 B6 O18]'
_cell_volume [323.1334]
_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
[
Lu Lu0 3 -0.0000 0.0000 0.5000 1
Sc Sc1 3 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.2533 1
O O3 18 0.0114 0.2912 0.7480 1
] | 4.463 | 0.6448 |
MP | Na7Sn12 | data_[Na28Sn48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5220]
_cell_length_b [13.7669]
_cell_length_c [17.9890]
_cell_angle_alpha [89.6990]
_cell_angle_beta [89.9387]
_cell_angle_gamma [89.9094]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na7Sn12]
_chemical_formula_sum '[Na28 Sn48]'
_cell_volume [2358.1226]
_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 2 0.1399 0.0852 0.5100 1
Na Na1 2 0.1494 0.4211 0.9919 1
Na Na2 2 0.1768 0.7639 0.5222 1
Na Na3 2 0.1830 0.4049 0.5124 1
Na Na4 2 0.1837 0.0964 0.9876 1
Na Na5 2 0.1851 0.7281 0.9792 1
Na Na6 2 0.2674 0.4124 0.7213 1
Na Na7 2 0.2678 0.0892 0.7801 1
Na Na8 2 0.2680 0.7487 0.7509 1
Na Na9 2 0.4011 0.9322 0.4475 1
Na Na10 2 0.4441 0.2256 0.4185 1
Na Na11 2 0.4447 0.6024 0.4245 1
Na Na12 2 0.4454 0.8972 0.0751 1
Na Na13 2 0.4464 0.2813 0.0776 1
Sn Sn14 2 0.0574 0.5839 0.6582 1
Sn Sn15 2 0.0575 0.9159 0.8421 1
Sn Sn16 2 0.0582 0.9218 0.6750 1
Sn Sn17 2 0.0620 0.5752 0.8262 1
Sn Sn18 2 0.0625 0.2434 0.6661 1
Sn Sn19 2 0.0628 0.2587 0.8351 1
Sn Sn20 2 0.0997 0.9113 0.1109 1
Sn Sn21 2 0.1008 0.5882 0.3906 1
Sn Sn22 2 0.1053 0.2566 0.1214 1
Sn Sn23 2 0.1074 0.2442 0.3799 1
Sn Sn24 2 0.1153 0.9172 0.3733 1
Sn Sn25 2 0.1240 0.5826 0.1243 1
Sn Sn26 2 0.2831 0.5837 0.2601 1
Sn Sn27 2 0.2850 0.9159 0.2401 1
Sn Sn28 2 0.2894 0.2513 0.2502 1
Sn Sn29 2 0.3499 0.9589 0.6271 1
Sn Sn30 2 0.3506 0.9115 0.8992 1
Sn Sn31 2 0.3508 0.5881 0.5997 1
Sn Sn32 2 0.3560 0.2009 0.6159 1
Sn Sn33 2 0.3589 0.5378 0.8769 1
Sn Sn34 2 0.3603 0.3032 0.8845 1
Sn Sn35 2 0.4751 0.7493 0.2501 1
Sn Sn36 2 0.4765 0.0811 0.2385 1
Sn Sn37 2 0.4788 0.4204 0.2617 1
] | 0.323 | 0.1524 |
MP | LiMnF3 | data_[Li8Mn8F24]
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 [C2/c]
_cell_length_a [9.9408]
_cell_length_b [9.2458]
_cell_length_c [5.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [504.3195]
_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 0.1937 0.4113 0.7942 1
Mn Mn1 4 0.0000 0.0957 0.7500 1
Mn Mn2 4 0.0000 0.2973 0.2500 1
F F3 8 0.1078 0.0899 0.1259 1
F F4 8 0.1137 0.2530 0.6039 1
F F5 8 0.1375 0.4244 0.1018 1
] | 3.629 | 0.594 |
MP | BaYF5 | data_[Ba4Y4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [4.4802]
_cell_length_b [16.3785]
_cell_length_c [5.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaYF5]
_chemical_formula_sum '[Ba4 Y4 F20]'
_cell_volume [439.0865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.3275 0.2500 1
Y Y1 4 0.0000 0.0734 0.2500 1
F F2 8 0.0120 0.1832 0.0118 1
F F3 8 0.2265 0.9656 0.0917 1
F F4 4 0.0000 0.3826 0.7500 1
] | 7.265 | 0.7678 |
MP | Zn2B2PbO6 | data_[Zn8B8Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [5.0338]
_cell_length_b [11.5230]
_cell_length_c [10.7412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Zn2B2PbO6]
_chemical_formula_sum '[Zn8 B8 Pb4 O24]'
_cell_volume [623.0356]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.1812 0.5007 0.1504 1
B B1 8 0.1937 0.6017 0.4159 1
Pb Pb2 4 0.2500 0.2500 0.4406 1
O O3 8 0.0780 0.1246 0.0894 1
O O4 8 0.1604 0.6235 0.0225 1
O O5 8 0.1819 0.5532 0.8131 1
] | 3.473 | 0.5833 |
MP | Sm2CdSe4 | data_[Sm8Cd4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7744]
_cell_length_b [8.7744]
_cell_length_c [9.1675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sm2CdSe4]
_chemical_formula_sum '[Sm8 Cd4 Se16]'
_cell_volume [705.8169]
_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
[
Sm Sm0 8 0.1353 0.7500 0.6250 1
Cd Cd1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0685 0.6926 0.9369 1
] | 1.045 | 0.3229 |
MP | Fe3OF5 | data_[Fe12O4F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3224]
_cell_length_b [6.8597]
_cell_length_c [7.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe3OF5]
_chemical_formula_sum '[Fe12 O4 F20]'
_cell_volume [448.8615]
_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 2 0.0007 0.0000 0.4954 1
Fe Fe1 2 0.0046 0.0000 0.9976 1
Fe Fe2 2 0.1588 0.5000 0.6502 1
Fe Fe3 2 0.1649 0.5000 0.1760 1
Fe Fe4 2 0.3257 0.0000 0.8547 1
Fe Fe5 2 0.3440 0.0000 0.3176 1
O O6 2 0.0790 0.5000 0.3892 1
O O7 2 0.2302 0.0000 0.0286 1
F F8 4 0.1746 0.1980 0.6763 1
F F9 4 0.3373 0.3008 0.3346 1
F F10 4 0.4905 0.1961 0.9868 1
F F11 2 0.1038 0.0000 0.3012 1
F F12 2 0.2551 0.5000 0.9482 1
F F13 2 0.3872 0.5000 0.6913 1
F F14 2 0.4413 0.0000 0.6545 1
] | 1.314 | 0.3668 |
MP | In2Bi4Pb4S13 | data_[In8Bi16Pb16S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [21.7953]
_cell_length_b [27.0573]
_cell_length_c [4.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [In2Bi4Pb4S13]
_chemical_formula_sum '[In8 Bi16 Pb16 S52]'
_cell_volume [2383.7988]
_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 0.2253 0.1626 0.0000 1
In In1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.5000 0.0000 1
Bi Bi3 4 0.0231 0.3444 0.0000 1
Bi Bi4 4 0.1168 0.5848 0.5000 1
Bi Bi5 4 0.1411 0.8909 0.0000 1
Bi Bi6 4 0.1542 0.0246 0.5000 1
Pb Pb7 4 0.0362 0.1599 0.5000 1
Pb Pb8 4 0.1252 0.7504 0.5000 1
Pb Pb9 4 0.1728 0.2785 0.5000 1
Pb Pb10 4 0.1840 0.4310 0.5000 1
S S11 4 0.0071 0.4303 0.5000 1
S S12 4 0.0262 0.2788 0.5000 1
S S13 4 0.0605 0.8133 0.0000 1
S S14 4 0.0636 0.9530 0.5000 1
S S15 4 0.0804 0.0697 0.0000 1
S S16 4 0.1071 0.6563 0.0000 1
S S17 4 0.1167 0.5086 0.0000 1
S S18 4 0.1206 0.2009 0.0000 1
S S19 4 0.1497 0.3590 0.0000 1
S S20 4 0.2075 0.8527 0.5000 1
S S21 4 0.2225 0.9763 0.0000 1
S S22 4 0.2269 0.7456 0.0000 1
S S23 4 0.2450 0.1081 0.5000 1
] | 1.2 | 0.3491 |
MP | NaIO3 | data_[Na4I4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5662]
_cell_length_b [7.4213]
_cell_length_c [8.6000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaIO3]
_chemical_formula_sum '[Na4 I4 O12]'
_cell_volume [355.2514]
_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 0.0029 0.5139 0.9961 1
I I1 4 0.0248 0.9957 0.7516 1
O O2 4 0.0990 0.8464 0.9136 1
O O3 4 0.1115 0.8590 0.5842 1
O O4 4 0.1970 0.4772 0.7464 1
] | 3.396 | 0.5779 |
MP | GaCuCl4 | data_[Ga2Cu2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-42c]
_cell_length_a [5.5790]
_cell_length_b [5.5790]
_cell_length_c [10.2314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [112]
_chemical_formula_structural [GaCuCl4]
_chemical_formula_sum '[Ga2 Cu2 Cl8]'
_cell_volume [318.4505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.5000 0.7500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2282 0.2676 0.6254 1
] | 1.817 | 0.4342 |
MP | Li2Mn2Fe(PO4)3 | data_[Li8Mn8Fe4P12O48]
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
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 [C2]
_cell_length_a [14.7194]
_cell_length_b [8.9577]
_cell_length_c [8.3073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Mn2Fe(PO4)3]
_chemical_formula_sum '[Li8 Mn8 Fe4 P12 O48]'
_cell_volume [945.7303]
_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 0.2035 0.5506 0.9020 1
Li Li1 2 0.0000 0.1601 0.5000 1
Li Li2 2 0.0000 0.8627 0.0000 1
Mn Mn3 4 0.0946 0.2502 0.9051 1
Mn Mn4 4 0.1025 0.7497 0.3938 1
Fe Fe5 4 0.2462 0.2486 0.7417 1
P P6 4 0.1474 0.8974 0.8074 1
P P7 4 0.1542 0.0927 0.3197 1
P P8 2 0.0000 0.4597 0.5000 1
P P9 2 0.0000 0.5627 0.0000 1
O O10 4 0.0436 0.8630 0.7987 1
O O11 4 0.0468 0.1425 0.2893 1
O O12 4 0.0547 0.5576 0.4232 1
O O13 4 0.0655 0.4719 0.9398 1
O O14 4 0.0836 0.6731 0.1513 1
O O15 4 0.0866 0.3527 0.6478 1
O O16 4 0.1498 0.8293 0.6405 1
O O17 4 0.1644 0.9157 0.3218 1
O O18 4 0.1708 0.0696 0.8138 1
O O19 4 0.1725 0.1352 0.1589 1
O O20 4 0.2371 0.8335 0.0002 1
O O21 4 0.2384 0.1555 0.5107 1
] | 0.824 | 0.2809 |
MP | K2Na2NbW3O10 | data_[K16Na16Nb8W24O80]
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
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5850]
_cell_length_b [11.7420]
_cell_length_c [17.5684]
_cell_angle_alpha [70.8376]
_cell_angle_beta [70.8098]
_cell_angle_gamma [89.6801]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Na2NbW3O10]
_chemical_formula_sum '[K16 Na16 Nb8 W24 O80]'
_cell_volume [2117.9340]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0602 0.2977 0.8773 1
K K1 1 0.1970 0.9401 0.1133 1
K K2 1 0.1984 0.4435 0.1080 1
K K3 1 0.3008 0.5588 0.3948 1
K K4 1 0.3028 0.0652 0.3899 1
K K5 1 0.3122 0.5794 0.8785 1
K K6 1 0.4460 0.2036 0.1095 1
K K7 1 0.4508 0.7041 0.1099 1
K K8 1 0.5504 0.2906 0.3922 1
K K9 1 0.5583 0.2950 0.8828 1
K K10 1 0.6976 0.4409 0.1111 1
K K11 1 0.6991 0.9359 0.1114 1
K K12 1 0.8007 0.0628 0.3894 1
K K13 1 0.8085 0.0706 0.8794 1
K K14 1 0.9464 0.2061 0.1095 1
K K15 1 0.9466 0.7015 0.1101 1
Na Na16 1 0.0455 0.7865 0.8997 1
Na Na17 1 0.0528 0.2859 0.4024 1
Na Na18 1 0.0537 0.7855 0.4014 1
Na Na19 1 0.1875 0.4326 0.6040 1
Na Na20 1 0.1938 0.9406 0.5986 1
Na Na21 1 0.2987 0.0639 0.8984 1
Na Na22 1 0.4418 0.7173 0.6017 1
Na Na23 1 0.4433 0.2147 0.6009 1
Na Na24 1 0.5530 0.7885 0.4039 1
Na Na25 1 0.5532 0.7826 0.8964 1
Na Na26 1 0.6954 0.4337 0.6020 1
Na Na27 1 0.6978 0.9261 0.6009 1
Na Na28 1 0.7995 0.5659 0.8991 1
Na Na29 1 0.8012 0.5568 0.4020 1
Na Na30 1 0.9354 0.2108 0.6032 1
Na Na31 1 0.9474 0.7173 0.5962 1
Nb Nb32 1 0.1353 0.6020 0.7423 1
Nb Nb33 1 0.1592 0.0787 0.7472 1
Nb Nb34 1 0.4021 0.4187 0.7419 1
Nb Nb35 1 0.4230 0.9311 0.7467 1
Nb Nb36 1 0.6238 0.0786 0.7449 1
Nb Nb37 1 0.6774 0.5850 0.7447 1
Nb Nb38 1 0.8753 0.4265 0.7436 1
Nb Nb39 1 0.8922 0.9047 0.7441 1
W W40 1 0.1348 0.1063 0.2496 1
W W41 1 0.1458 0.5981 0.2522 1
W W42 1 0.2349 0.2447 0.5084 1
W W43 1 0.2358 0.7481 0.5061 1
W W44 1 0.2503 0.2549 0.9928 1
W W45 1 0.2515 0.7571 0.9936 1
W W46 1 0.3975 0.8991 0.2575 1
W W47 1 0.3984 0.3947 0.2520 1
W W48 1 0.4862 0.4976 0.5071 1
W W49 1 0.4886 0.9945 0.5083 1
W W50 1 0.4988 0.0024 0.9960 1
W W51 1 0.5003 0.5018 0.9943 1
W W52 1 0.6359 0.1046 0.2496 1
W W53 1 0.6567 0.5999 0.2577 1
W W54 1 0.7354 0.2470 0.5059 1
W W55 1 0.7386 0.7431 0.5058 1
W W56 1 0.7482 0.7515 0.9951 1
W W57 1 0.7516 0.2545 0.9935 1
W W58 1 0.8950 0.8931 0.2592 1
W W59 1 0.9067 0.3885 0.2569 1
W W60 1 0.9857 0.4959 0.5045 1
W W61 1 0.9867 0.9969 0.5037 1
W W62 1 0.9990 0.0009 0.9964 1
W W63 1 0.9998 0.5045 0.9948 1
O O64 1 0.0432 0.9336 0.2769 1
O O65 1 0.0497 0.5999 0.3686 1
O O66 1 0.0531 0.9489 0.7443 1
O O67 1 0.0535 0.4667 0.7326 1
O O68 1 0.0566 0.4357 0.2715 1
O O69 1 0.0573 0.0977 0.3703 1
O O70 1 0.0642 0.6042 0.8550 1
O O71 1 0.0688 0.0852 0.8557 1
O O72 1 0.0997 0.1107 0.5268 1
O O73 1 0.1007 0.6141 0.5241 1
O O74 1 0.1135 0.3732 0.4998 1
O O75 1 0.1191 0.8792 0.4902 1
O O76 1 0.1239 0.6302 0.9978 1
O O77 1 0.1247 0.1241 0.9999 1
O O78 1 0.1310 0.3856 0.9818 1
O O79 1 0.1317 0.8856 0.9808 1
O O80 1 0.1587 0.7328 0.6416 1
O O81 1 0.1661 0.2074 0.6473 1
O O82 1 0.1759 0.7029 0.1343 1
O O83 1 0.1816 0.2049 0.1308 1
O O84 1 0.2906 0.0373 0.2470 1
O O85 1 0.2954 0.2977 0.3715 1
O O86 1 0.2966 0.7884 0.3703 1
O O87 1 0.2998 0.5497 0.7347 1
O O88 1 0.3040 0.5477 0.2509 1
O O89 1 0.3211 0.3010 0.8505 1
O O90 1 0.3285 0.8178 0.8542 1
O O91 1 0.3291 0.0780 0.7462 1
O O92 1 0.3495 0.6113 0.5282 1
O O93 1 0.3524 0.1116 0.5254 1
O O94 1 0.3664 0.3747 0.4989 1
O O95 1 0.3687 0.8716 0.4995 1
O O96 1 0.3705 0.1249 0.0003 1
O O97 1 0.3766 0.6303 0.9975 1
O O98 1 0.3800 0.8860 0.9835 1
O O99 1 0.3811 0.3843 0.9809 1
O O100 1 0.4143 0.3842 0.6441 1
O O101 1 0.4253 0.4203 0.1306 1
O O102 1 0.4256 0.9026 0.6461 1
O O103 1 0.4355 0.9226 0.1337 1
O O104 1 0.5462 0.4684 0.2540 1
O O105 1 0.5484 0.9274 0.2732 1
O O106 1 0.5554 0.6030 0.3713 1
O O107 1 0.5568 0.0724 0.3730 1
O O108 1 0.5574 0.0890 0.8542 1
O O109 1 0.5685 0.4587 0.7341 1
O O110 1 0.5790 0.5851 0.8543 1
O O111 1 0.5946 0.9066 0.7470 1
O O112 1 0.5992 0.6118 0.5282 1
O O113 1 0.6021 0.1115 0.5262 1
O O114 1 0.6175 0.8716 0.4984 1
O O115 1 0.6200 0.3822 0.4952 1
O O116 1 0.6228 0.6239 0.0000 1
O O117 1 0.6229 0.1235 0.0023 1
O O118 1 0.6295 0.8823 0.9805 1
O O119 1 0.6318 0.3834 0.9851 1
O O120 1 0.6584 0.2148 0.6441 1
O O121 1 0.6837 0.6952 0.1348 1
O O122 1 0.6839 0.7082 0.6425 1
O O123 1 0.6870 0.2012 0.1308 1
O O124 1 0.7946 0.0360 0.2458 1
O O125 1 0.7951 0.2909 0.3718 1
O O126 1 0.7957 0.7742 0.3692 1
O O127 1 0.8046 0.0432 0.7350 1
O O128 1 0.8100 0.7900 0.8534 1
O O129 1 0.8101 0.5505 0.2666 1
O O130 1 0.8119 0.3062 0.8524 1
O O131 1 0.8494 0.5974 0.7454 1
O O132 1 0.8515 0.1116 0.5241 1
O O133 1 0.8532 0.6102 0.5213 1
O O134 1 0.8703 0.3782 0.4901 1
O O135 1 0.8729 0.6266 0.9979 1
O O136 1 0.8733 0.1258 0.9996 1
O O137 1 0.8734 0.8740 0.4894 1
O O138 1 0.8818 0.3876 0.9790 1
O O139 1 0.8828 0.8806 0.9810 1
O O140 1 0.9033 0.3895 0.6435 1
O O141 1 0.9134 0.8819 0.6408 1
O O142 1 0.9310 0.4307 0.1325 1
O O143 1 0.9345 0.9200 0.1342 1
] | 0.12 | 0.074 |
MP | Al2Bi7Ru(BrCl4)2 | data_[Al8Bi28Ru4Br8Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0559]
_cell_length_b [18.4556]
_cell_length_c [15.1599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2Bi7Ru(BrCl4)2]
_chemical_formula_sum '[Al8 Bi28 Ru4 Br8 Cl32]'
_cell_volume [2643.3457]
_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 0.3221 0.1310 0.6547 1
Al Al1 4 0.3584 0.6791 0.0567 1
Bi Bi2 4 0.0141 0.6819 0.3578 1
Bi Bi3 4 0.0570 0.1285 0.3549 1
Bi Bi4 4 0.0880 0.5299 0.7762 1
Bi Bi5 4 0.1443 0.0956 0.9705 1
Bi Bi6 4 0.1875 0.5576 0.3123 1
Bi Bi7 4 0.2116 0.5710 0.5767 1
Bi Bi8 4 0.2631 0.0948 0.2373 1
Ru Ru9 4 0.0108 0.0336 0.0892 1
Br Br10 4 0.0766 0.6947 0.6451 1
Br Br11 4 0.4291 0.0397 0.0875 1
Cl Cl12 4 0.1390 0.6483 0.9839 1
Cl Cl13 4 0.2042 0.0402 0.5761 1
Cl Cl14 4 0.2490 0.1517 0.7716 1
Cl Cl15 4 0.2717 0.2264 0.5653 1
Cl Cl16 4 0.3874 0.7174 0.4974 1
Cl Cl17 4 0.3977 0.6870 0.2053 1
Cl Cl18 4 0.4543 0.6078 0.7942 1
Cl Cl19 4 0.5000 0.0976 0.4616 1
] | 1.185 | 0.3466 |
MP | SiAs2 | data_[Si8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [10.3510]
_cell_length_b [15.2222]
_cell_length_c [3.6935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [SiAs2]
_chemical_formula_sum '[Si8 As16]'
_cell_volume [581.9652]
_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
[
Si Si0 4 0.0830 0.8526 0.5000 1
Si Si1 4 0.2002 0.2349 0.0000 1
As As2 4 0.0553 0.1102 0.0000 1
As As3 4 0.1088 0.3841 0.0000 1
As As4 4 0.1571 0.7043 0.5000 1
As As5 4 0.2378 0.4538 0.5000 1
] | 0.889 | 0.2939 |
MP | K4Rb2Co2O5 | data_[K8Rb4Co4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.8020]
_cell_length_b [6.8020]
_cell_length_c [11.8773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K4Rb2Co2O5]
_chemical_formula_sum '[K8 Rb4 Co4 O10]'
_cell_volume [549.5285]
_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 0.0000 0.0000 0.2210 1
K K1 4 0.0000 0.5000 0.2500 1
Rb Rb2 4 0.1864 0.8136 0.5000 1
Co Co3 4 0.2043 0.7957 0.0000 1
O O4 8 0.2166 0.2166 0.3598 1
O O5 2 0.0000 0.0000 0.0000 1
] | 1.094 | 0.3315 |
MP | LiFe2OF5 | data_[Li3Fe6O3F15]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [5.2223]
_cell_length_b [5.2223]
_cell_length_c [13.7267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [LiFe2OF5]
_chemical_formula_sum '[Li3 Fe6 O3 F15]'
_cell_volume [324.2083]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.3107 0.6431 0.0047 1
Fe Fe1 3 0.0024 0.0191 0.1621 1
Fe Fe2 3 0.6495 0.3133 0.8288 1
O O3 3 0.3324 0.0168 0.7598 1
F F4 3 0.3194 0.3006 0.5755 1
F F5 3 0.3326 0.0138 0.4238 1
F F6 3 0.3336 0.3190 0.9124 1
F F7 3 0.3337 0.0165 0.0894 1
F F8 3 0.3452 0.3104 0.2436 1
] | 2.495 | 0.5051 |
MP | ErSBr | data_[Er2S2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [10.6436]
_cell_length_b [13.5922]
_cell_length_c [34.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [ErSBr]
_chemical_formula_sum '[Er2 S2 Br2]'
_cell_volume [4953.3336]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.5000 0.5000 0.1161 1
S S1 2 0.5000 0.5000 0.0498 1
Br Br2 2 0.5000 0.5000 0.3283 1
] | 0.029 | 0.0246 |
MP | Cs2NaCoF6 | data_[Cs12Na6Co6F36]
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
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2780]
_cell_length_b [6.2780]
_cell_length_c [30.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2NaCoF6]
_chemical_formula_sum '[Cs12 Na6 Co6 F36]'
_cell_volume [1042.0382]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1278 1
Cs Cs1 6 0.0000 0.0000 0.2835 1
Na Na2 6 0.0000 0.0000 0.4044 1
Co Co3 3 -0.0000 -0.0000 0.5000 1
Co Co4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0467 0.5234 0.7019 1
F F6 18 0.0554 0.5277 0.1298 1
] | 2.801 | 0.532 |
MP | CdIn2SeS3 | data_[Cd4In8Se4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.8785]
_cell_length_b [7.9353]
_cell_length_c [11.1809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CdIn2SeS3]
_chemical_formula_sum '[Cd4 In8 Se4 S12]'
_cell_volume [699.0101]
_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
[
Cd Cd0 2 0.0000 0.0000 0.8765 1
Cd Cd1 2 0.0000 0.5000 0.1164 1
In In2 4 0.0000 0.2503 0.5035 1
In In3 4 0.2439 0.5000 0.7501 1
Se Se4 4 0.0000 0.2336 0.2587 1
S S5 4 0.0000 0.2690 0.7407 1
S S6 4 0.2286 0.0000 0.4898 1
S S7 4 0.2291 0.5000 0.5107 1
] | 1.283 | 0.3621 |
MP | BaMg30NiO32 | data_[Ba1Mg30Ni1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6554]
_cell_length_b [8.6554]
_cell_length_c [8.6335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30NiO32]
_chemical_formula_sum '[Ba1 Mg30 Ni1 O32]'
_cell_volume [646.7898]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2576 0.2424 1
Mg Mg2 8 0.2508 0.5000 0.2488 1
Mg Mg3 4 0.2498 0.2498 0.0000 1
Mg Mg4 4 0.2575 0.2575 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Ni Ni9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2493 0.2493 0.2502 1
O O11 4 0.0000 0.2575 0.0000 1
O O12 4 0.0000 0.2788 0.5000 1
O O13 4 0.0000 0.5000 0.2445 1
O O14 4 0.2516 0.5000 0.0000 1
O O15 4 0.2558 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2215 1
O O17 2 0.5000 0.5000 0.2484 1
] | 3.078 | 0.5543 |
MP | ThUH8(C2O5)4 | data_[Th2U2H16C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [8.6816]
_cell_length_b [10.9276]
_cell_length_c [9.6120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [ThUH8(C2O5)4]
_chemical_formula_sum '[Th2 U2 H16 C16 O40]'
_cell_volume [911.8774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.0000 0.0000 1
U U1 2 0.0000 0.5000 0.5000 1
H H2 8 0.0757 0.2143 0.4527 1
H H3 8 0.0760 0.2871 0.9529 1
C C4 8 0.2087 0.4441 0.7813 1
C C5 8 0.2116 0.0555 0.2838 1
O O6 8 0.0958 0.4009 0.7153 1
O O7 8 0.0980 0.0998 0.2201 1
O O8 8 0.2324 0.4058 0.3982 1
O O9 8 0.2384 0.0956 0.8963 1
O O10 4 0.0000 0.2354 0.0000 1
O O11 4 0.0000 0.2659 0.5000 1
] | 0.155 | 0.0896 |
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