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 | Rb14Si10O17 | data_[Rb56Si40O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.7304]
_cell_length_b [8.0002]
_cell_length_c [33.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb14Si10O17]
_chemical_formula_sum '[Rb56 Si40 O68]'
_cell_volume [3798.3654]
_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 0.0151 0.0426 0.5661 1
Rb Rb1 4 0.0535 0.5536 0.7575 1
Rb Rb2 4 0.0645 0.5987 0.3554 1
Rb Rb3 4 0.0937 0.1293 0.9671 1
Rb Rb4 4 0.1624 0.5550 0.6099 1
Rb Rb5 4 0.1935 0.0306 0.3715 1
Rb Rb6 4 0.2106 0.1367 0.7847 1
Rb Rb7 4 0.2914 0.0977 0.2123 1
Rb Rb8 4 0.2962 0.0521 0.6156 1
Rb Rb9 4 0.3414 0.5162 0.3918 1
Rb Rb10 4 0.3843 0.1323 0.0278 1
Rb Rb11 4 0.4388 0.6386 0.6393 1
Rb Rb12 4 0.4419 0.5098 0.9336 1
Rb Rb13 4 0.4474 0.5110 0.2419 1
Si Si14 4 0.0138 0.7069 0.1594 1
Si Si15 4 0.1134 0.1411 0.6737 1
Si Si16 4 0.1744 0.7292 0.0202 1
Si Si17 4 0.2242 0.6836 0.1987 1
Si Si18 4 0.2299 0.7441 0.4575 1
Si Si19 4 0.2404 0.0143 0.4925 1
Si Si20 4 0.2838 0.7275 0.7982 1
Si Si21 4 0.3431 0.7109 0.0237 1
Si Si22 4 0.3888 0.1046 0.3242 1
Si Si23 4 0.4916 0.7378 0.8460 1
O O24 4 0.0076 0.2270 0.8880 1
O O25 4 0.0234 0.0041 0.6602 1
O O26 4 0.0625 0.2378 0.8152 1
O O27 4 0.0951 0.2357 0.2095 1
O O28 4 0.1205 0.7235 0.6858 1
O O29 4 0.1319 0.2265 0.6321 1
O O30 4 0.2001 0.7092 0.3173 1
O O31 4 0.2077 0.0213 0.6959 1
O O32 4 0.2676 0.7232 0.2485 1
O O33 4 0.2934 0.7473 0.1714 1
O O34 4 0.2968 0.5207 0.8011 1
O O35 4 0.3606 0.1966 0.3630 1
O O36 4 0.3857 0.6856 0.3202 1
O O37 4 0.4140 0.2230 0.2890 1
O O38 4 0.4305 0.2030 0.1778 1
O O39 4 0.4781 0.5280 0.8423 1
O O40 4 0.4915 0.2066 0.1057 1
] | 1.49 | 0.3923 |
MP | Na2Co3O4 | data_[Na8Co12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8044]
_cell_length_b [6.2756]
_cell_length_c [5.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Co3O4]
_chemical_formula_sum '[Na8 Co12 O16]'
_cell_volume [468.3836]
_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 0.1192 0.1192 0.9756 1
Co Co1 8 0.1831 0.3785 0.5737 1
Co Co2 4 0.0000 0.4821 0.2500 1
O O3 8 0.0414 0.2864 0.5442 1
O O4 8 0.2301 0.3680 0.2692 1
] | 0.936 | 0.303 |
MP | V(CO3)2 | data_[V2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5710]
_cell_length_b [6.3015]
_cell_length_c [8.9219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V(CO3)2]
_chemical_formula_sum '[V2 C4 O12]'
_cell_volume [223.2362]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.5000 0.0000 0.0000 1
C C1 4 0.1817 0.2034 0.1922 1
O O2 4 0.1221 0.6740 0.4391 1
O O3 4 0.2032 0.2068 0.8268 1
O O4 4 0.4414 0.1444 0.1853 1
] | 1.592 | 0.406 |
MP | SrPrVO4 | data_[Sr2Pr2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.9125]
_cell_length_b [3.9125]
_cell_length_c [12.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [SrPrVO4]
_chemical_formula_sum '[Sr2 Pr2 V2 O8]'
_cell_volume [194.1664]
_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 0.0000 0.6456 1
Pr Pr1 2 0.0000 0.0000 0.3579 1
V V2 2 0.0000 0.0000 0.0030 1
O O3 4 0.0000 0.5000 0.4923 1
O O4 2 0.0000 0.0000 0.1746 1
O O5 2 0.0000 0.0000 0.8343 1
] | 0.034 | 0.0279 |
MP | Mn4Be3Si3TeO12 | data_[Mn8Be6Si6Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.5258]
_cell_length_b [8.5258]
_cell_length_c [8.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Mn4Be3Si3TeO12]
_chemical_formula_sum '[Mn8 Be6 Si6 Te2 O24]'
_cell_volume [619.7433]
_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 8 0.1880 0.1880 0.1880 1
Be Be1 6 0.0000 0.2500 0.5000 1
Si Si2 6 0.0000 0.5000 0.2500 1
Te Te3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0727 0.3554 0.6446 1
] | 3.177 | 0.5619 |
MP | MgAlH5 | data_[Mg4Al4H20]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [4.5077]
_cell_length_b [13.0120]
_cell_length_c [4.2732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [MgAlH5]
_chemical_formula_sum '[Mg4 Al4 H20]'
_cell_volume [250.6421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3207 0.2500 1
Al Al1 4 0.0000 0.0909 0.2500 1
H H2 8 0.1555 0.1947 0.4705 1
H H3 8 0.1909 0.5921 0.4704 1
H H4 4 0.1644 0.0000 0.5000 1
] | 3.421 | 0.5797 |
MP | BaB2F8 | data_[Ba2B4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7628]
_cell_length_b [5.1103]
_cell_length_c [4.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaB2F8]
_chemical_formula_sum '[Ba2 B4 F16]'
_cell_volume [293.6313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
B B1 4 0.1523 0.5000 0.7086 1
F F2 8 0.1156 0.2722 0.5326 1
F F3 4 0.1008 0.5000 0.9262 1
F F4 4 0.2295 0.0000 0.1491 1
] | 8.051 | 0.7941 |
MP | NaCa5ScZn5(SiO3)12 | data_[Na2Ca10Sc2Zn10Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.9862]
_cell_length_b [9.0121]
_cell_length_c [15.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaCa5ScZn5(SiO3)12]
_chemical_formula_sum '[Na2 Ca10 Sc2 Zn10 Si24 O72]'
_cell_volume [1381.7581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.6988 0.0000 1
Ca Ca1 4 0.0002 0.3029 0.1689 1
Ca Ca2 4 0.0019 0.7013 0.6648 1
Ca Ca3 2 0.0000 0.2989 0.5000 1
Sc Sc4 2 0.0000 0.0844 0.0000 1
Zn Zn5 4 0.0007 0.0948 0.6678 1
Zn Zn6 4 0.0010 0.8948 0.8325 1
Zn Zn7 2 0.0000 0.9088 0.5000 1
Si Si8 4 0.2092 0.4080 0.0053 1
Si Si9 4 0.2116 0.5895 0.8371 1
Si Si10 4 0.2128 0.4102 0.3378 1
Si Si11 4 0.2131 0.5939 0.5051 1
Si Si12 4 0.2133 0.5960 0.1705 1
Si Si13 4 0.2141 0.4054 0.6709 1
O O14 4 0.1166 0.0882 0.8000 1
O O15 4 0.1167 0.9100 0.2995 1
O O16 4 0.1176 0.0912 0.4647 1
O O17 4 0.1177 0.9120 0.6319 1
O O18 4 0.1185 0.0902 0.1311 1
O O19 4 0.1212 0.9135 0.9654 1
O O20 4 0.1319 0.2506 0.9759 1
O O21 4 0.1383 0.7504 0.4745 1
O O22 4 0.1387 0.2532 0.3068 1
O O23 4 0.1397 0.2491 0.6396 1
O O24 4 0.1401 0.7472 0.8059 1
O O25 4 0.1461 0.7562 0.1427 1
O O26 4 0.1493 0.4801 0.0845 1
O O27 4 0.1496 0.4828 0.4165 1
O O28 4 0.1497 0.4799 0.7485 1
O O29 4 0.1498 0.5219 0.2497 1
O O30 4 0.1498 0.5183 0.5831 1
O O31 4 0.1499 0.5127 0.9144 1
] | 4.136 | 0.626 |
MP | NaCeTiNbO6F | data_[Na4Ce4Ti4Nb4O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2500]
_cell_length_b [7.6120]
_cell_length_c [10.3679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaCeTiNbO6F]
_chemical_formula_sum '[Na4 Ce4 Ti4 Nb4 O24 F4]'
_cell_volume [572.1704]
_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 0.2500 0.2500 0.2500 1
Ce Ce1 4 0.0000 0.0000 0.0000 1
Ti Ti2 4 0.2500 0.2500 0.7500 1
Nb Nb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2063 0.0595 0.6226 1
O O5 4 0.0000 0.2500 0.4340 1
O O6 4 0.0000 0.2500 0.8284 1
F F7 4 0.0000 0.2500 0.1297 1
] | 0.2 | 0.1082 |
MP | Tl3VO4 | data_[Tl6V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.0201]
_cell_length_b [8.4833]
_cell_length_c [6.6292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Tl3VO4]
_chemical_formula_sum '[Tl6 V2 O8]'
_cell_volume [338.5514]
_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
[
Tl Tl0 4 0.0000 0.2311 0.4798 1
Tl Tl1 2 0.0000 0.0000 0.9431 1
V V2 2 0.0000 0.5000 0.9895 1
O O3 4 0.0000 0.3304 0.8416 1
O O4 4 0.2443 0.5000 0.1369 1
] | 2.595 | 0.5142 |
MP | Rb3Sb2Br9 | data_[Rb3Sb2Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [8.0506]
_cell_length_b [8.0506]
_cell_length_c [9.7762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Rb3Sb2Br9]
_chemical_formula_sum '[Rb3 Sb2 Br9]'
_cell_volume [548.7281]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.3302 1
Rb Rb1 1 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.3333 0.6667 0.8120 1
Br Br3 6 0.1722 0.3443 0.6612 1
Br Br4 3 0.0000 0.5000 0.0000 1
] | 1.905 | 0.4445 |
MP | Li2InBi | data_[Li4In2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4291]
_cell_length_b [11.6461]
_cell_length_c [16.4984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2InBi]
_chemical_formula_sum '[Li4 In2 Bi2]'
_cell_volume [2196.0205]
_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 0.2423 0.5000 0.5000 1
In In1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.001 | 0.0017 |
MP | KCd(PO3)3 | data_[K2Cd2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.9020]
_cell_length_b [6.9020]
_cell_length_c [10.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [KCd(PO3)3]
_chemical_formula_sum '[K2 Cd2 P6 O18]'
_cell_volume [426.6052]
_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
Cd Cd1 2 0.6667 0.3333 0.0000 1
P P2 6 0.0623 0.4417 0.7500 1
O O3 12 0.3927 0.0547 0.6249 1
O O4 6 0.1428 0.4377 0.2500 1
] | 4.13 | 0.6256 |
MP | ZrI4 | data_[Zr6I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.9401]
_cell_length_b [8.8520]
_cell_length_c [18.5483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ZrI4]
_chemical_formula_sum '[Zr6 I24]'
_cell_volume [1431.9813]
_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
[
Zr Zr0 4 0.1897 0.1212 0.5825 1
Zr Zr1 2 0.0000 0.3897 0.7500 1
I I2 4 0.0655 0.1168 0.4242 1
I I3 4 0.0720 0.3408 0.9086 1
I I4 4 0.2199 0.1261 0.7415 1
I I5 4 0.2360 0.4109 0.2585 1
I I6 4 0.3795 0.3578 0.5722 1
I I7 4 0.3968 0.1086 0.0924 1
] | 2.021 | 0.4575 |
MP | MoSe2 | data_[Mo4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3269]
_cell_length_b [3.3269]
_cell_length_c [40.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MoSe2]
_chemical_formula_sum '[Mo4 Se8]'
_cell_volume [392.0815]
_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
[
Mo Mo0 2 0.3333 0.6667 0.0944 1
Mo Mo1 2 0.3333 0.6667 0.7167 1
Se Se2 2 0.3333 0.6667 0.3242 1
Se Se3 2 0.3333 0.6667 0.9465 1
Se Se4 2 0.3333 0.6667 0.2424 1
Se Se5 2 0.3333 0.6667 0.8647 1
] | 1.401 | 0.3797 |
MP | SbTe(SeF3)2 | data_[Sb8Te8Se16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.6387]
_cell_length_b [12.6804]
_cell_length_c [15.1100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SbTe(SeF3)2]
_chemical_formula_sum '[Sb8 Te8 Se16 F48]'
_cell_volume [1846.7801]
_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
[
Sb Sb0 4 0.0990 0.7595 0.6387 1
Sb Sb1 4 0.2402 0.9514 0.3836 1
Te Te2 4 0.1068 0.4062 0.9517 1
Te Te3 4 0.1796 0.5000 0.3071 1
Se Se4 4 0.0262 0.1029 0.5964 1
Se Se5 4 0.0647 0.6033 0.0480 1
Se Se6 4 0.1588 0.1043 0.1601 1
Se Se7 4 0.1723 0.6712 0.8252 1
F F8 4 0.0020 0.8311 0.7359 1
F F9 4 0.0425 0.7422 0.0768 1
F F10 4 0.0488 0.4033 0.2507 1
F F11 4 0.0534 0.2037 0.1074 1
F F12 4 0.0870 0.1388 0.8701 1
F F13 4 0.0970 0.4559 0.4216 1
F F14 4 0.0997 0.1541 0.2665 1
F F15 4 0.1588 0.9218 0.9046 1
F F16 4 0.2277 0.0147 0.7489 1
F F17 4 0.2376 0.4903 0.6845 1
F F18 4 0.2393 0.0671 0.0254 1
F F19 4 0.2484 0.2931 0.9867 1
] | 1.447 | 0.3863 |
MP | Na3La5Cl18 | data_[Na3La5Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [7.6049]
_cell_length_b [7.6049]
_cell_length_c [13.2404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Na3La5Cl18]
_chemical_formula_sum '[Na3 La5 Cl18]'
_cell_volume [663.1697]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.6667 0.3333 0.3701 1
Na Na1 1 0.0000 0.0000 0.5000 1
La La2 2 0.0000 0.0000 0.1653 1
La La3 2 0.3333 0.6667 0.3328 1
La La4 1 0.3333 0.6667 0.0000 1
Cl Cl5 6 0.0588 0.6394 0.1642 1
Cl Cl6 6 0.2799 0.0245 0.3260 1
Cl Cl7 3 0.0482 0.6218 0.5000 1
Cl Cl8 3 0.2746 0.0281 0.0000 1
] | 3.677 | 0.5972 |
MP | Li6PS5I | data_[Li24P4S20I4]
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
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6269]
_cell_length_b [7.2920]
_cell_length_c [12.3979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li6PS5I]
_chemical_formula_sum '[Li24 P4 S20 I4]'
_cell_volume [1076.1698]
_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 0.0086 0.2842 0.6114 1
Li Li1 4 0.0145 0.4335 0.3468 1
Li Li2 4 0.0158 0.0376 0.3659 1
Li Li3 4 0.1916 0.4779 0.1107 1
Li Li4 4 0.2184 0.0067 0.6186 1
Li Li5 4 0.2887 0.2598 0.4414 1
P P6 4 0.2526 0.2547 0.8791 1
S S7 4 0.0798 0.2582 0.8208 1
S S8 4 0.1267 0.2504 0.5010 1
S S9 4 0.3077 0.2556 0.0554 1
S S10 4 0.3099 0.4838 0.8183 1
S S11 4 0.3108 0.0188 0.8254 1
I I12 4 0.0048 0.2628 0.1329 1
] | 2.533 | 0.5086 |
MP | Li5Cl3O | data_[Li20Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.0445]
_cell_length_b [7.0445]
_cell_length_c [11.8157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Li5Cl3O]
_chemical_formula_sum '[Li20 Cl12 O4]'
_cell_volume [586.3503]
_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 16 0.1426 0.3574 0.3404 1
Li Li1 4 0.0000 0.0000 0.0000 1
Cl Cl2 8 0.2085 0.2915 0.0000 1
Cl Cl3 4 0.0000 0.0000 0.2500 1
O O4 4 0.0000 0.5000 0.2500 1
] | 3.446 | 0.5814 |
MP | K3SO4F | data_[K12S4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [I4/mcm]
_cell_length_a [7.3900]
_cell_length_b [7.3900]
_cell_length_c [11.0643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3SO4F]
_chemical_formula_sum '[K12 S4 O16 F4]'
_cell_volume [604.2479]
_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 0.1930 0.3070 0.0000 1
K K1 4 0.0000 0.0000 0.2500 1
S S2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1163 0.3837 0.3288 1
F F4 4 0.0000 0.0000 0.0000 1
] | 5.23 | 0.6844 |
MP | RbFe5O8 | data_[Rb4Fe20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0184]
_cell_length_b [10.3018]
_cell_length_c [10.5167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbFe5O8]
_chemical_formula_sum '[Rb4 Fe20 O32]'
_cell_volume [814.7040]
_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 0.2507 0.5131 0.5354 1
Fe Fe1 4 0.0675 0.6473 0.8557 1
Fe Fe2 4 0.1373 0.1389 0.4032 1
Fe Fe3 4 0.2530 0.6233 0.2080 1
Fe Fe4 4 0.3605 0.1923 0.7408 1
Fe Fe5 4 0.4613 0.6477 0.9803 1
O O6 4 0.0407 0.5142 0.2119 1
O O7 4 0.0596 0.6880 0.0391 1
O O8 4 0.1405 0.2482 0.7577 1
O O9 4 0.2638 0.7432 0.3528 1
O O10 4 0.3184 0.0036 0.4240 1
O O11 4 0.3386 0.2266 0.5552 1
O O12 4 0.4052 0.0198 0.7865 1
O O13 4 0.4390 0.7119 0.1448 1
] | 1.436 | 0.3847 |
MP | Li5CrS4 | data_[Li10Cr2S8]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7358]
_cell_length_b [6.7714]
_cell_length_c [13.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li5CrS4]
_chemical_formula_sum '[Li10 Cr2 S8]'
_cell_volume [331.1499]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2150 0.8225 1
Li Li1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.5000 0.5000 1
S S3 4 0.0000 0.2428 0.0000 1
S S4 4 0.0000 0.5000 0.3020 1
] | 0.998 | 0.3145 |
MP | Eu(DyS2)2 | data_[Eu4Dy8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.8959]
_cell_length_b [3.9708]
_cell_length_c [14.2921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Eu(DyS2)2]
_chemical_formula_sum '[Eu4 Dy8 S16]'
_cell_volume [675.1083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2429 0.7500 0.3374 1
Dy Dy1 4 0.0697 0.7500 0.1100 1
Dy Dy2 4 0.0807 0.7500 0.6005 1
S S3 4 0.0211 0.2500 0.7158 1
S S4 4 0.0864 0.7500 0.9196 1
S S5 4 0.1337 0.2500 0.4718 1
S S6 4 0.2082 0.2500 0.1789 1
] | 0.112 | 0.0702 |
MP | Si | data_[Si40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [10.2215]
_cell_length_b [10.2215]
_cell_length_c [10.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si40]'
_cell_volume [939.9864]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 12 0.0000 0.3802 0.1873 1
Si Si1 12 0.2094 0.4188 0.3124 1
Si Si2 6 0.0000 0.2422 0.0000 1
Si Si3 6 0.1323 0.2646 0.5000 1
Si Si4 4 0.3333 0.6667 0.6123 1
] | 1.129 | 0.3374 |
MP | NaErCu2F8 | data_[Na2Er2Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [5.4275]
_cell_length_b [5.4275]
_cell_length_c [10.3167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [NaErCu2F8]
_chemical_formula_sum '[Na2 Er2 Cu4 F16]'
_cell_volume [303.9071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Er Er1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.5000 0.2500 1
F F3 16 0.1673 0.3079 0.1207 1
] | 0.731 | 0.2612 |
MP | C2SNOF | data_[C8S4N4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7156]
_cell_length_b [6.0509]
_cell_length_c [6.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [C2SNOF]
_chemical_formula_sum '[C8 S4 N4 O4 F4]'
_cell_volume [429.6718]
_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
[
C C0 4 0.0812 0.2500 0.9337 1
C C1 4 0.2486 0.2500 0.6535 1
S S2 4 0.0964 0.2500 0.6574 1
N N3 4 0.0678 0.2500 0.1248 1
O O4 4 0.1841 0.7500 0.3019 1
F F5 4 0.2201 0.7500 0.9364 1
] | 4.329 | 0.6372 |
MP | Gd3NbO7 | data_[Gd12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5915]
_cell_length_b [10.7106]
_cell_length_c [7.6197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Gd3NbO7]
_chemical_formula_sum '[Gd12 Nb4 O28]'
_cell_volume [619.5528]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2326 0.2324 0.7465 1
Gd Gd1 4 0.0232 0.5000 0.5000 1
Nb Nb2 4 0.0028 0.0000 0.5000 1
O O3 8 0.1873 0.1263 0.4627 1
O O4 8 0.2028 0.1228 0.0279 1
O O5 4 0.0000 0.0662 0.7500 1
O O6 4 0.0000 0.3625 0.7500 1
O O7 4 0.0000 0.3712 0.2500 1
] | 2.282 | 0.4847 |
MP | Bi2O3 | data_[Bi64O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9951]
_cell_length_b [9.0475]
_cell_length_c [37.2263]
_cell_angle_alpha [94.5192]
_cell_angle_beta [94.5421]
_cell_angle_gamma [109.4426]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi64 O96]'
_cell_volume [2829.9676]
_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
[
Bi Bi0 1 0.0095 0.7143 0.0606 1
Bi Bi1 1 0.0102 0.8590 0.8976 1
Bi Bi2 1 0.0146 0.1880 0.8382 1
Bi Bi3 1 0.0314 0.2255 0.6316 1
Bi Bi4 1 0.0318 0.3410 0.7338 1
Bi Bi5 1 0.0507 0.5551 0.5721 1
Bi Bi6 1 0.1464 0.9769 0.7627 1
Bi Bi7 1 0.1681 0.3082 0.4991 1
Bi Bi8 1 0.1752 0.8454 0.6602 1
Bi Bi9 1 0.1778 0.6656 0.8272 1
Bi Bi10 1 0.1797 0.5129 0.3389 1
Bi Bi11 1 0.1962 1.0000 0.5672 1
Bi Bi12 1 0.1981 0.2010 0.4002 1
Bi Bi13 1 0.2044 0.9029 0.4639 1
Bi Bi14 1 0.2065 0.3696 0.2401 1
Bi Bi15 1 0.2100 0.0689 0.3033 1
Bi Bi16 1 0.2188 0.5466 0.1282 1
Bi Bi17 1 0.2257 0.3996 0.0317 1
Bi Bi18 1 0.2402 0.7560 0.9752 1
Bi Bi19 1 0.3375 0.1792 0.1605 1
Bi Bi20 1 0.3608 0.0537 0.0593 1
Bi Bi21 1 0.3707 0.5088 0.9024 1
Bi Bi22 1 0.3757 0.8935 0.2301 1
Bi Bi23 1 0.3802 0.7128 0.7384 1
Bi Bi24 1 0.3993 0.4014 0.8002 1
Bi Bi25 1 0.4022 0.1042 0.8648 1
Bi Bi26 1 0.4063 0.5696 0.6400 1
Bi Bi27 1 0.4103 0.2691 0.7033 1
Bi Bi28 1 0.4203 0.2183 0.9663 1
Bi Bi29 1 0.4271 0.7427 0.5295 1
Bi Bi30 1 0.4436 0.9479 0.3724 1
Bi Bi31 1 0.4464 0.6264 0.4327 1
Bi Bi32 1 0.5397 0.3781 0.5611 1
Bi Bi33 1 0.5641 0.7069 0.3003 1
Bi Bi34 1 0.5682 0.2442 0.4609 1
Bi Bi35 1 0.5717 0.5974 0.1997 1
Bi Bi36 1 0.5764 0.0930 0.6305 1
Bi Bi37 1 0.5835 0.9264 0.1366 1
Bi Bi38 1 0.5917 0.7698 0.0399 1
Bi Bi39 1 0.5940 0.4076 0.3660 1
Bi Bi40 1 0.6075 0.4653 0.1034 1
Bi Bi41 1 0.6159 0.3105 0.2665 1
Bi Bi42 1 0.6259 0.9351 0.9302 1
Bi Bi43 1 0.6436 0.1488 0.7726 1
Bi Bi44 1 0.6460 0.8283 0.8329 1
Bi Bi45 1 0.7613 0.4423 0.8611 1
Bi Bi46 1 0.7643 0.6053 0.9652 1
Bi Bi47 1 0.7647 0.9075 0.7003 1
Bi Bi48 1 0.7734 0.7987 0.5997 1
Bi Bi49 1 0.7788 0.2891 0.0320 1
Bi Bi50 1 0.7813 0.1191 0.5373 1
Bi Bi51 1 0.7943 0.6087 0.7660 1
Bi Bi52 1 0.8094 0.6651 0.5001 1
Bi Bi53 1 0.8135 0.9851 0.4376 1
Bi Bi54 1 0.8158 0.5106 0.6668 1
Bi Bi55 1 0.8308 0.0245 0.2314 1
Bi Bi56 1 0.8321 0.1414 0.3338 1
Bi Bi57 1 0.8530 0.3500 0.1714 1
Bi Bi58 1 0.9452 0.7760 0.3624 1
Bi Bi59 1 0.9712 0.1010 0.0957 1
Bi Bi60 1 0.9717 0.3252 0.9378 1
Bi Bi61 1 0.9744 0.4699 0.4278 1
Bi Bi62 1 0.9756 0.6447 0.2595 1
Bi Bi63 1 0.9958 0.7978 0.1663 1
O O64 1 0.0011 0.7319 0.9994 1
O O65 1 0.0041 0.6346 0.1232 1
O O66 1 0.0198 0.2684 0.5473 1
O O67 1 0.0539 0.0547 0.4736 1
O O68 1 0.0683 0.6975 0.7777 1
O O69 1 0.0818 0.3465 0.1509 1
O O70 1 0.0913 0.2012 0.2752 1
O O71 1 0.0981 0.7197 0.3279 1
O O72 1 0.1045 0.4661 0.0738 1
O O73 1 0.1168 0.4875 0.6228 1
O O74 1 0.1245 0.8762 0.2534 1
O O75 1 0.1324 0.0140 0.1240 1
O O76 1 0.1459 0.4012 0.8002 1
O O77 1 0.1625 0.1650 0.0536 1
O O78 1 0.1803 0.1798 0.7265 1
O O79 1 0.1841 0.9179 0.8504 1
O O80 1 0.1914 0.7995 0.6005 1
O O81 1 0.1926 0.5669 0.2716 1
O O82 1 0.1981 0.9491 0.4008 1
O O83 1 0.2025 0.8350 0.5242 1
O O84 1 0.2027 0.5641 0.4003 1
O O85 1 0.2152 0.4561 0.9476 1
O O86 1 0.2498 0.2517 0.8745 1
O O87 1 0.2667 0.8918 0.1779 1
O O88 1 0.2794 0.5440 0.5511 1
O O89 1 0.2916 0.4014 0.6753 1
O O90 1 0.2977 0.9192 0.7278 1
O O91 1 0.2988 0.2975 0.3496 1
O O92 1 0.3153 0.6724 0.4749 1
O O93 1 0.3187 0.6911 0.0246 1
O O94 1 0.3245 0.0759 0.6534 1
O O95 1 0.3291 0.2160 0.5257 1
O O96 1 0.3520 0.3519 0.4503 1
O O97 1 0.3774 0.0034 0.9999 1
O O98 1 0.3798 0.3823 0.1267 1
O O99 1 0.3922 0.1299 0.2492 1
O O100 1 0.3923 0.7664 0.6718 1
O O101 1 0.3973 0.1492 0.8000 1
O O102 1 0.4023 0.0406 0.9240 1
O O103 1 0.4029 0.7633 0.8002 1
O O104 1 0.4186 0.6672 0.3470 1
O O105 1 0.4514 0.4505 0.2737 1
O O106 1 0.4686 0.0893 0.5781 1
O O107 1 0.4746 0.7349 0.9498 1
O O108 1 0.4897 0.6004 0.0763 1
O O109 1 0.4983 0.1254 0.1277 1
O O110 1 0.4993 0.4974 0.7495 1
O O111 1 0.5159 0.8730 0.8752 1
O O112 1 0.5196 0.8889 0.4226 1
O O113 1 0.5247 0.2792 0.0524 1
O O114 1 0.5290 0.4097 0.9273 1
O O115 1 0.5574 0.5526 0.8496 1
O O116 1 0.5640 0.2004 0.3999 1
O O117 1 0.5773 0.5779 0.5265 1
O O118 1 0.5890 0.9691 0.0724 1
O O119 1 0.5923 0.3300 0.6491 1
O O120 1 0.5963 0.9732 0.1995 1
O O121 1 0.6017 0.2402 0.3241 1
O O122 1 0.6121 0.3802 0.2010 1
O O123 1 0.6182 0.8681 0.7470 1
O O124 1 0.6510 0.6504 0.6737 1
O O125 1 0.6699 0.9353 0.3496 1
O O126 1 0.6725 0.2829 0.9784 1
O O127 1 0.6869 0.8001 0.4755 1
O O128 1 0.6970 0.3196 0.5281 1
O O129 1 0.6995 0.6780 0.1552 1
O O130 1 0.7111 0.0730 0.2750 1
O O131 1 0.7173 0.0895 0.8229 1
O O132 1 0.7203 0.4713 0.4532 1
O O133 1 0.7259 0.6119 0.3248 1
O O134 1 0.7443 0.7327 0.2431 1
O O135 1 0.7635 0.4018 0.8005 1
O O136 1 0.7826 0.7802 0.9259 1
O O137 1 0.7886 0.5244 0.0480 1
O O138 1 0.7886 0.1673 0.4731 1
O O139 1 0.7965 0.1735 0.6000 1
O O140 1 0.8015 0.4402 0.7243 1
O O141 1 0.8158 0.5821 0.6013 1
O O142 1 0.8216 0.0746 0.1469 1
O O143 1 0.8496 0.8475 0.0732 1
O O144 1 0.8684 0.4974 0.3774 1
O O145 1 0.8701 0.1351 0.7496 1
O O146 1 0.8901 0.0010 0.8756 1
O O147 1 0.8978 0.5234 0.9283 1
O O148 1 0.9030 0.8861 0.5564 1
O O149 1 0.9110 0.2729 0.6751 1
O O150 1 0.9177 0.2873 0.2227 1
O O151 1 0.9201 0.6704 0.8539 1
O O152 1 0.9257 0.8116 0.7249 1
O O153 1 0.9441 0.9332 0.6436 1
O O154 1 0.9457 0.1996 0.4001 1
O O155 1 0.9803 0.9800 0.3266 1
O O156 1 0.9837 0.3671 0.8736 1
O O157 1 0.9852 0.7208 0.4501 1
O O158 1 0.9926 0.6004 0.1999 1
O O159 1 0.9928 0.3620 0.0001 1
] | 1.684 | 0.4179 |
MP | Ca3SnS5 | data_[Ca12Sn4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1819]
_cell_length_b [8.6187]
_cell_length_c [8.7122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3SnS5]
_chemical_formula_sum '[Ca12 Sn4 S20]'
_cell_volume [914.7114]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2029 0.5112 0.1100 1
Ca Ca1 4 0.0093 0.2500 0.3899 1
Sn Sn2 4 0.0925 0.2500 0.8179 1
S S3 8 0.0720 0.0445 0.6400 1
S S4 4 0.0380 0.7500 0.9780 1
S S5 4 0.2104 0.7500 0.3677 1
S S6 4 0.2195 0.2500 0.2971 1
] | 2.195 | 0.4759 |
MP | P2H6C5N2Cl4O | data_[P8H24C20N8Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8446]
_cell_length_b [8.4310]
_cell_length_c [16.2886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H6C5N2Cl4O]
_chemical_formula_sum '[P8 H24 C20 N8 Cl16 O4]'
_cell_volume [1214.6075]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2434 0.1811 0.8121 1
P P1 4 0.2908 0.0808 0.4277 1
H H2 4 0.0661 0.6332 0.4081 1
H H3 4 0.1657 0.2134 0.6174 1
H H4 4 0.1785 0.6292 0.3170 1
H H5 4 0.2633 0.6803 0.4132 1
H H6 4 0.3052 0.0692 0.5918 1
H H7 4 0.3600 0.2305 0.1125 1
C C8 4 0.1365 0.1344 0.3495 1
C C9 4 0.1781 0.6050 0.3832 1
C C10 4 0.2192 0.1108 0.9793 1
C C11 4 0.2725 0.1939 0.5847 1
C C12 4 0.4131 0.2019 0.3536 1
N N13 4 0.2134 0.0641 0.8970 1
N N14 4 0.2555 0.2309 0.4967 1
Cl Cl15 4 0.0433 0.6747 0.1095 1
Cl Cl16 4 0.1248 0.5109 0.7704 1
Cl Cl17 4 0.4441 0.6843 0.5994 1
Cl Cl18 4 0.4917 0.0808 0.2748 1
O O19 4 0.1947 0.0155 0.0351 1
] | 2.704 | 0.5238 |
MP | In14Sn5S26 | data_[In28Sn10S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [38.3205]
_cell_length_b [3.9015]
_cell_length_c [13.8822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9328]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In14Sn5S26]
_chemical_formula_sum '[In28 Sn10 S52]'
_cell_volume [2075.2480]
_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
[
In In0 2 0.0407 0.5000 0.7920 1
In In1 2 0.0857 0.5000 0.4912 1
In In2 2 0.1037 0.0000 0.9645 1
In In3 2 0.1673 0.0000 0.4328 1
In In4 2 0.2193 0.5000 0.9134 1
In In5 2 0.2485 0.0000 0.6218 1
In In6 2 0.2547 0.5000 0.3683 1
In In7 2 0.2821 0.0000 0.0977 1
In In8 2 0.3350 0.5000 0.5681 1
In In9 2 0.3946 0.5000 0.0398 1
In In10 2 0.4111 0.0000 0.5016 1
In In11 2 0.4577 0.0000 0.2081 1
In In12 2 0.4988 0.5000 0.0007 1
In In13 2 0.4989 0.5000 0.5001 1
Sn Sn14 2 0.0677 0.5000 0.2233 1
Sn Sn15 2 0.1515 0.5000 0.7179 1
Sn Sn16 2 0.1692 0.5000 0.1448 1
Sn Sn17 2 0.3314 0.0000 0.8569 1
Sn Sn18 2 0.4297 0.0000 0.7699 1
S S19 2 0.0069 0.0000 0.1819 1
S S20 2 0.0328 0.5000 0.6020 1
S S21 2 0.0511 0.5000 0.9873 1
S S22 2 0.0547 0.0000 0.3940 1
S S23 2 0.0890 0.0000 0.7866 1
S S24 2 0.1138 0.0000 0.1460 1
S S25 2 0.1266 0.0000 0.5770 1
S S26 2 0.1319 0.5000 0.3552 1
S S27 2 0.1486 0.5000 0.9486 1
S S28 2 0.2071 0.0000 0.7807 1
S S29 2 0.2075 0.5000 0.5412 1
S S30 2 0.2136 0.0000 0.3083 1
S S31 2 0.2156 0.0000 0.0476 1
S S32 2 0.2844 0.5000 0.9505 1
S S33 2 0.2861 0.5000 0.6906 1
S S34 2 0.2876 0.0000 0.4670 1
S S35 2 0.2912 0.5000 0.2142 1
S S36 2 0.3509 0.0000 0.0449 1
S S37 2 0.3679 0.0000 0.6522 1
S S38 2 0.3746 0.5000 0.4261 1
S S39 2 0.3873 0.5000 0.8567 1
S S40 2 0.4136 0.5000 0.2127 1
S S41 2 0.4453 0.5000 0.6077 1
S S42 2 0.4513 0.0000 0.0096 1
S S43 2 0.4684 0.0000 0.3990 1
S S44 2 0.4957 0.5000 0.8179 1
] | 0.648 | 0.2423 |
MP | RbSn | data_[Rb32Sn32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.9392]
_cell_length_b [11.9392]
_cell_length_c [19.5353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [RbSn]
_chemical_formula_sum '[Rb32 Sn32]'
_cell_volume [2784.6687]
_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
[
Rb Rb0 16 0.1223 0.3777 0.0000 1
Rb Rb1 16 0.1378 0.2500 0.3750 1
Sn Sn2 32 0.0629 0.1087 0.5546 1
] | 0.878 | 0.2918 |
MP | SnH8(CO)4 | data_[Sn4H32C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9869]
_cell_length_b [9.3995]
_cell_length_c [6.1211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnH8(CO)4]
_chemical_formula_sum '[Sn4 H32 C16 O16]'
_cell_volume [747.2064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1989 0.2500 0.3941 1
H H1 8 0.0304 0.1543 0.6008 1
H H2 8 0.0787 0.5815 0.9956 1
H H3 8 0.1883 0.6539 0.5586 1
H H4 4 0.1046 0.7500 0.7385 1
H H5 4 0.1107 0.2500 0.7899 1
C C6 8 0.1369 0.5259 0.0970 1
C C7 4 0.0769 0.2500 0.6262 1
C C8 4 0.1798 0.7500 0.6577 1
O O9 8 0.1053 0.0842 0.1973 1
O O10 8 0.2278 0.5755 0.1061 1
] | 4.516 | 0.6477 |
MP | Fe2Co3Sb3O16 | data_[Fe4Co6Sb6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2418]
_cell_length_b [6.0104]
_cell_length_c [9.0227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2Co3Sb3O16]
_chemical_formula_sum '[Fe4 Co6 Sb6 O32]'
_cell_volume [555.3218]
_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
[
Fe Fe0 2 0.1737 0.5000 0.5028 1
Fe Fe1 2 0.3417 0.0000 0.0196 1
Co Co2 4 0.4150 0.2498 0.2882 1
Co Co3 2 0.3323 0.5000 0.7966 1
Sb Sb4 4 0.0818 0.2527 0.7888 1
Sb Sb5 2 0.1647 0.0000 0.2871 1
O O6 4 0.0763 0.2492 0.3951 1
O O7 4 0.2371 0.2791 0.6601 1
O O8 4 0.2682 0.2187 0.1598 1
O O9 4 0.4193 0.2463 0.9043 1
O O10 2 0.0135 0.5000 0.6560 1
O O11 2 0.1686 0.0000 0.9042 1
O O12 2 0.1740 0.5000 0.9077 1
O O13 2 0.3399 0.5000 0.3853 1
O O14 2 0.3400 0.0000 0.3977 1
O O15 2 0.4773 0.0000 0.1740 1
O O16 2 0.4888 0.5000 0.6823 1
O O17 2 0.4903 0.5000 0.1803 1
] | 0.938 | 0.3034 |
MP | AlH5(SeO4)2 | data_[Al2H10Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4879]
_cell_length_b [6.5854]
_cell_length_c [8.9346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlH5(SeO4)2]
_chemical_formula_sum '[Al2 H10 Se4 O16]'
_cell_volume [356.5212]
_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 0.0000 0.0000 1
H H1 4 0.3067 0.2191 0.2646 1
H H2 4 0.3144 0.2449 0.5908 1
H H3 2 0.5000 0.0000 0.5000 1
Se Se4 4 0.2547 0.6979 0.3456 1
O O5 4 0.0830 0.5974 0.7307 1
O O6 4 0.2151 0.2228 0.1274 1
O O7 4 0.2211 0.6643 0.5180 1
O O8 4 0.4828 0.1816 0.5189 1
] | 4.438 | 0.6434 |
MP | Sr10Mg4Fe(MoO6)5 | data_[Sr20Mg8Fe2Mo10O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [12.6207]
_cell_length_b [12.6207]
_cell_length_c [8.0407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr10Mg4Fe(MoO6)5]
_chemical_formula_sum '[Sr20 Mg8 Fe2 Mo10 O60]'
_cell_volume [1280.7342]
_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 16 0.0999 0.1998 0.2488 1
Sr Sr1 4 0.0000 0.5000 0.2500 1
Mg Mg2 8 0.1001 0.7005 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
Mo Mo4 8 0.1000 0.6990 0.5000 1
Mo Mo5 2 0.0000 0.0000 0.0000 1
O O6 16 0.1000 0.6997 0.2578 1
O O7 8 0.0312 0.8476 0.0000 1
O O8 8 0.0486 0.3694 0.0000 1
O O9 8 0.0510 0.3306 0.5000 1
O O10 8 0.0687 0.8529 0.5000 1
O O11 8 0.2313 0.2495 0.0000 1
O O12 4 0.0000 0.0000 0.2489 1
] | 1.88 | 0.4416 |
MP | Ba(TmS2)2 | data_[Ba4Tm8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2602]
_cell_length_b [4.0072]
_cell_length_c [14.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(TmS2)2]
_chemical_formula_sum '[Ba4 Tm8 S16]'
_cell_volume [707.6587]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2428 0.7500 0.3389 1
Tm Tm1 4 0.0660 0.7500 0.1092 1
Tm Tm2 4 0.0784 0.7500 0.6015 1
S S3 4 0.0231 0.2500 0.7168 1
S S4 4 0.0800 0.7500 0.9241 1
S S5 4 0.1218 0.2500 0.4775 1
S S6 4 0.2070 0.2500 0.1597 1
] | 1.744 | 0.4253 |
MP | Ca3Mn2O12 | data_[Ca24Mn16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8214]
_cell_length_b [12.8214]
_cell_length_c [12.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Mn2O12]
_chemical_formula_sum '[Ca24 Mn16 O96]'
_cell_volume [2107.6802]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Mn Mn1 16 0.0000 0.0000 0.0000 1
O O2 96 0.0154 0.0592 0.6334 1
] | 0.08 | 0.0543 |
MP | Bi4RuBr2 | data_[Bi16Ru4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4032]
_cell_length_b [6.8794]
_cell_length_c [11.0605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.6958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi4RuBr2]
_chemical_formula_sum '[Bi16 Ru4 Br8]'
_cell_volume [946.3035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0546 0.5000 0.3679 1
Bi Bi1 4 0.0861 0.0000 0.7772 1
Bi Bi2 4 0.1636 0.5000 0.7197 1
Bi Bi3 4 0.1718 0.0000 0.5688 1
Ru Ru4 4 0.0000 0.2090 0.5000 1
Br Br5 4 0.1057 0.0000 0.2427 1
Br Br6 4 0.1783 0.5000 0.0699 1
] | 0.536 | 0.2146 |
MP | FeCoH18(NCl)6 | data_[Fe4Co4H72N24Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.3997]
_cell_length_b [11.3997]
_cell_length_c [11.3997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeCoH18(NCl)6]
_chemical_formula_sum '[Fe4 Co4 H72 N24 Cl24]'
_cell_volume [1481.4204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0312 0.1848 0.6256 1
H H3 24 0.0317 0.0697 0.7117 1
H H4 24 0.0993 0.6331 0.1490 1
N N5 24 0.0585 0.0985 0.6305 1
Cl Cl6 24 0.0707 0.6344 0.3522 1
] | 0.833 | 0.2828 |
MP | K8Hf(MoO4)6 | data_[K16Hf2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4303]
_cell_length_b [12.0581]
_cell_length_c [13.3572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K8Hf(MoO4)6]
_chemical_formula_sum '[K16 Hf2 Mo12 O48]'
_cell_volume [1468.1624]
_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 0.1676 0.5560 0.2814 1
K K1 4 0.1899 0.2026 0.2933 1
K K2 4 0.3591 0.0704 0.6081 1
K K3 4 0.3973 0.7209 0.5771 1
Hf Hf4 2 0.0000 0.0000 0.0000 1
Mo Mo5 4 0.0149 0.6804 0.9938 1
Mo Mo6 4 0.2334 0.6046 0.7936 1
Mo Mo7 4 0.3848 0.1069 0.0982 1
O O8 4 0.0209 0.6667 0.4747 1
O O9 4 0.0700 0.1540 0.4213 1
O O10 4 0.0788 0.5250 0.6750 1
O O11 4 0.0985 0.1185 0.6428 1
O O12 4 0.1753 0.7245 0.8397 1
O O13 4 0.1937 0.6226 0.0685 1
O O14 4 0.2115 0.0247 0.0214 1
O O15 4 0.3277 0.5119 0.9092 1
O O16 4 0.3589 0.6464 0.7476 1
O O17 4 0.3855 0.1803 0.2141 1
O O18 4 0.3957 0.2042 0.0020 1
O O19 4 0.4619 0.5155 0.3488 1
] | 4.037 | 0.62 |
MP | LiCa4(BN2)3 | data_[Li2Ca8B6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [7.1342]
_cell_length_b [7.1342]
_cell_length_c [7.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [LiCa4(BN2)3]
_chemical_formula_sum '[Li2 Ca8 B6 N12]'
_cell_volume [363.1102]
_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
Ca Ca1 8 0.2500 0.2500 0.2500 1
B B2 6 0.0000 0.0000 0.5000 1
N N3 12 0.0000 0.0000 0.3121 1
] | 2.193 | 0.4757 |
MP | AgBHC12(NF2)9 | data_[Ag4B4H4C48N36F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5587]
_cell_length_b [13.7522]
_cell_length_c [18.9837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgBHC12(NF2)9]
_chemical_formula_sum '[Ag4 B4 H4 C48 N36 F72]'
_cell_volume [2234.3889]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0489 0.8629 0.7847 1
B B1 4 0.1982 0.0371 0.8998 1
H H2 4 0.2485 0.0947 0.9409 1
C C3 4 0.0044 0.0069 0.3718 1
C C4 4 0.0092 0.2066 0.2548 1
C C5 4 0.0188 0.6216 0.7540 1
C C6 4 0.0412 0.1225 0.3032 1
C C7 4 0.0456 0.9666 0.0100 1
C C8 4 0.0736 0.1906 0.8352 1
C C9 4 0.0808 0.4335 0.0832 1
C C10 4 0.0834 0.3587 0.5395 1
C C11 4 0.0937 0.2672 0.8917 1
C C12 4 0.1075 0.6038 0.8214 1
C C13 4 0.1080 0.0330 0.0669 1
C C14 4 0.1985 0.2777 0.5488 1
N N15 4 0.0011 0.8963 0.9084 1
N N16 4 0.0025 0.7108 0.7246 1
N N17 4 0.0439 0.0496 0.7829 1
N N18 4 0.0606 0.3997 0.4758 1
N N19 4 0.0745 0.5706 0.1667 1
N N20 4 0.0863 0.9673 0.9404 1
N N21 4 0.1050 0.0942 0.8409 1
N N22 4 0.1622 0.0191 0.3656 1
N N23 4 0.1849 0.0946 0.3205 1
F F24 4 0.0145 0.5645 0.8716 1
F F25 4 0.0161 0.7536 0.5572 1
F F26 4 0.0235 0.7896 0.2087 1
F F27 4 0.0256 0.3418 0.0918 1
F F28 4 0.0578 0.1262 0.0577 1
F F29 4 0.0580 0.0027 0.1309 1
F F30 4 0.0703 0.3567 0.8636 1
F F31 4 0.0719 0.4563 0.0135 1
F F32 4 0.1158 0.6881 0.2873 1
F F33 4 0.1348 0.2250 0.2130 1
F F34 4 0.1536 0.6914 0.0348 1
F F35 4 0.1670 0.6882 0.8473 1
F F36 4 0.1690 0.2026 0.5038 1
F F37 4 0.1946 0.2424 0.6156 1
F F38 4 0.2280 0.5418 0.8092 1
F F39 4 0.2331 0.9655 0.5681 1
F F40 4 0.2347 0.4329 0.1011 1
F F41 4 0.2359 0.2667 0.9227 1
] | 3.448 | 0.5816 |
MP | NaFe7(PO4)6 | data_[Na1Fe7P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4825]
_cell_length_b [8.0961]
_cell_length_c [9.4884]
_cell_angle_alpha [105.3929]
_cell_angle_beta [108.2352]
_cell_angle_gamma [101.4383]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaFe7(PO4)6]
_chemical_formula_sum '[Na1 Fe7 P6 O24]'
_cell_volume [433.9418]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.0000 0.0000 1
Fe Fe1 2 0.0399 0.7182 0.5261 1
Fe Fe2 2 0.2841 0.8116 0.2925 1
Fe Fe3 2 0.3923 0.4576 0.1099 1
Fe Fe4 1 0.0000 0.0000 0.0000 1
P P5 2 0.0852 0.5891 0.8293 1
P P6 2 0.2263 0.1465 0.7646 1
P P7 2 0.4012 0.2321 0.3681 1
O O8 2 0.0191 0.1862 0.6576 1
O O9 2 0.0621 0.5466 0.6518 1
O O10 2 0.1134 0.7870 0.9107 1
O O11 2 0.1261 0.5351 0.1662 1
O O12 2 0.2109 0.9480 0.7038 1
O O13 2 0.2331 0.1906 0.9383 1
O O14 2 0.2486 0.2749 0.4593 1
O O15 2 0.2817 0.0376 0.2373 1
O O16 2 0.3014 0.5421 0.9138 1
O O17 2 0.3677 0.7645 0.5090 1
O O18 2 0.4510 0.3627 0.2850 1
O O19 2 0.4528 0.2621 0.7712 1
] | 0.433 | 0.1863 |
MP | K2U2O7 | data_[K2U2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.9876]
_cell_length_b [4.0351]
_cell_length_c [7.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K2U2O7]
_chemical_formula_sum '[K2 U2 O7]'
_cell_volume [191.6225]
_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
[
K K0 1 0.0013 0.5000 0.5014 1
K K1 1 0.5009 0.0000 0.4955 1
U U2 1 0.5116 0.5000 0.9890 1
U U3 1 0.9814 0.0000 0.9972 1
O O4 1 0.0927 0.0000 0.2716 1
O O5 1 0.1938 0.5000 0.9774 1
O O6 1 0.4168 0.5000 0.7080 1
O O7 1 0.5899 0.5000 0.2693 1
O O8 1 0.6122 0.0000 0.9779 1
O O9 1 0.8477 0.5000 0.0195 1
O O10 1 0.8947 0.0000 0.7223 1
] | 1.471 | 0.3896 |
MP | LiCrPO4 | data_[Li12Cr12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5153]
_cell_length_b [7.4450]
_cell_length_c [16.9003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.2622]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li12 Cr12 P12 O48]'
_cell_volume [943.6974]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0079 0.1854 0.4189 1
Li Li1 4 0.3197 0.1876 0.2412 1
Li Li2 4 0.3455 0.6751 0.4047 1
Cr Cr3 4 0.0013 0.0173 0.7514 1
Cr Cr4 4 0.3121 0.0467 0.0728 1
Cr Cr5 4 0.3438 0.0323 0.5829 1
P P6 4 0.0352 0.7320 0.9225 1
P P7 4 0.3159 0.7243 0.7284 1
P P8 4 0.3499 0.2361 0.9104 1
O O9 4 0.0684 0.2193 0.6837 1
O O10 4 0.1007 0.2241 0.0427 1
O O11 4 0.1223 0.5472 0.9584 1
O O12 4 0.1449 0.2126 0.8616 1
O O13 4 0.1799 0.6233 0.4511 1
O O14 4 0.1995 0.7463 0.2764 1
O O15 4 0.2608 0.5419 0.6779 1
O O16 4 0.2636 0.6269 0.1559 1
O O17 4 0.3985 0.1043 0.3683 1
O O18 4 0.4106 0.2320 0.5135 1
O O19 4 0.4423 0.0639 0.9006 1
O O20 4 0.4837 0.2231 0.7012 1
] | 0.994 | 0.3138 |
MP | CsNa2Sb | data_[Cs2Na4Sb2]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.0692]
_cell_length_b [14.6572]
_cell_length_c [20.5933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CsNa2Sb]
_chemical_formula_sum '[Cs2 Na4 Sb2]'
_cell_volume [4246.6434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.5000 1
Na Na1 4 0.2122 0.0000 0.0000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
] | 0.0 | 0.0 |
MP | Sr2GaSbO6 | data_[Sr8Ga4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9774]
_cell_length_b [7.9774]
_cell_length_c [7.9774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2GaSbO6]
_chemical_formula_sum '[Sr8 Ga4 Sb4 O24]'
_cell_volume [507.6803]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2501 1
] | 0.729 | 0.2607 |
MP | Na3Nd9B8O27 | data_[Na3Nd9B8O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.8312]
_cell_length_b [8.8312]
_cell_length_c [8.5422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Na3Nd9B8O27]
_chemical_formula_sum '[Na3 Nd9 B8 O27]'
_cell_volume [576.9568]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.3363 0.0000 1
Nd Nd1 6 0.0000 0.6518 0.2346 1
Nd Nd2 3 0.0000 0.2825 0.5000 1
B B3 4 0.3333 0.6667 0.3237 1
B B4 2 0.0000 0.0000 0.2096 1
B B5 2 0.3333 0.6667 0.0000 1
O O6 12 0.1777 0.5115 0.3172 1
O O7 6 0.0000 0.1568 0.2120 1
O O8 6 0.1807 0.6777 0.0000 1
O O9 3 0.0000 0.7432 0.5000 1
] | 3.957 | 0.6151 |
MP | V(HO)2 | data_[V2H4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.9253]
_cell_length_b [5.4103]
_cell_length_c [3.3244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [V(HO)2]
_chemical_formula_sum '[V2 H4 O4]'
_cell_volume [88.5865]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.5000 0.5000 1
H H1 4 0.0061 0.1663 0.0000 1
O O2 4 0.1577 0.7314 0.0000 1
] | 1.401 | 0.3797 |
MP | V2SiO4 | data_[V8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6730]
_cell_length_b [6.2107]
_cell_length_c [4.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2SiO4]
_chemical_formula_sum '[V8 Si4 O16]'
_cell_volume [325.8821]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
V V1 4 0.2260 0.7500 0.4941 1
Si Si2 4 0.0950 0.2500 0.4283 1
O O3 8 0.1618 0.0380 0.2797 1
O O4 4 0.0487 0.7500 0.7068 1
O O5 4 0.0953 0.2500 0.7610 1
] | 1.897 | 0.4435 |
MP | Na5Cr3F14 | data_[Na10Cr6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4040]
_cell_length_b [7.3549]
_cell_length_c [12.9073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5Cr3F14]
_chemical_formula_sum '[Na10 Cr6 F28]'
_cell_volume [581.5008]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0129 0.7020 0.2483 1
Na Na1 4 0.4777 0.2361 0.7572 1
Na Na2 2 0.5000 0.0000 0.5000 1
Cr Cr3 2 0.0000 0.0000 0.0000 1
Cr Cr4 2 0.0000 0.0000 0.5000 1
Cr Cr5 2 0.5000 0.0000 0.0000 1
F F6 4 0.0330 0.2479 0.9601 1
F F7 4 0.0488 0.5602 0.8712 1
F F8 4 0.1859 0.0444 0.1772 1
F F9 4 0.2510 0.5822 0.5027 1
F F10 4 0.3160 0.5101 0.1185 1
F F11 4 0.3488 0.2041 0.8880 1
F F12 4 0.3964 0.6680 0.3616 1
] | 2.98 | 0.5466 |
MP | Cs2PdC2 | data_[Cs2Pd1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7373]
_cell_length_b [5.7373]
_cell_length_c [5.3172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2PdC2]
_chemical_formula_sum '[Cs2 Pd1 C2]'
_cell_volume [151.5746]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.2734 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3803 1
] | 1.751 | 0.4262 |
MP | V4CoNiO12 | data_[V8Co2Ni2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0912]
_cell_length_b [9.1112]
_cell_length_c [5.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4CoNiO12]
_chemical_formula_sum '[V8 Co2 Ni2 O24]'
_cell_volume [504.7171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2032 0.5911 0.9945 1
V V1 4 0.2032 0.4095 0.4957 1
Co Co2 2 0.0000 0.0833 0.5000 1
Ni Ni3 2 0.0000 0.9145 0.0000 1
O O4 4 0.1143 0.9222 0.3849 1
O O5 4 0.1149 0.0777 0.8900 1
O O6 4 0.1380 0.5109 0.6959 1
O O7 4 0.1394 0.4895 0.1969 1
O O8 4 0.1458 0.2356 0.4795 1
O O9 4 0.1460 0.7651 0.9761 1
] | 2.154 | 0.4717 |
MP | RbNaMg30O31 | data_[Rb1Na1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.6844]
_cell_length_b [8.6844]
_cell_length_c [8.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [RbNaMg30O31]
_chemical_formula_sum '[Rb1 Na1 Mg30 O31]'
_cell_volume [649.9388]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.9973 1
Na Na1 1 0.0000 0.0000 0.9979 1
Mg Mg2 4 0.0000 0.2485 0.7554 1
Mg Mg3 4 0.0000 0.2745 0.2467 1
Mg Mg4 4 0.2457 0.2457 0.0008 1
Mg Mg5 4 0.2481 0.5000 0.7476 1
Mg Mg6 4 0.2488 0.2488 0.4993 1
Mg Mg7 4 0.2502 0.5000 0.2514 1
Mg Mg8 2 0.0000 0.5000 0.5027 1
Mg Mg9 2 0.0000 0.5000 0.9939 1
Mg Mg10 1 0.0000 0.0000 0.5181 1
Mg Mg11 1 0.5000 0.5000 0.4997 1
O O12 4 0.0000 0.2418 0.4912 1
O O13 4 0.0000 0.2559 0.0060 1
O O14 4 0.2217 0.5000 0.0030 1
O O15 4 0.2431 0.5000 0.4983 1
O O16 4 0.2447 0.2447 0.2503 1
O O17 4 0.2484 0.2484 0.7495 1
O O18 2 0.0000 0.5000 0.2605 1
O O19 2 0.0000 0.5000 0.7422 1
O O20 1 0.0000 0.0000 0.7433 1
O O21 1 0.5000 0.5000 0.2781 1
O O22 1 0.5000 0.5000 0.7196 1
] | 1.914 | 0.4455 |
MP | Mo8N6O31 | data_[Mo16N12O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9592]
_cell_length_b [11.9888]
_cell_length_c [15.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo8N6O31]
_chemical_formula_sum '[Mo16 N12 O62]'
_cell_volume [1758.7622]
_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
[
Mo Mo0 4 0.0838 0.2448 0.9621 1
Mo Mo1 4 0.1221 0.5396 0.4288 1
Mo Mo2 4 0.2248 0.5878 0.6553 1
Mo Mo3 4 0.4218 0.1254 0.0412 1
N N4 4 0.1714 0.2073 0.2983 1
N N5 4 0.2279 0.5010 0.1968 1
N N6 4 0.2739 0.5912 0.9601 1
O O7 4 0.0187 0.1328 0.4865 1
O O8 4 0.0292 0.7242 0.6761 1
O O9 4 0.0327 0.6300 0.5154 1
O O10 4 0.0514 0.2366 0.7633 1
O O11 4 0.0592 0.0173 0.1558 1
O O12 4 0.1961 0.6424 0.3847 1
O O13 4 0.2036 0.1798 0.3786 1
O O14 4 0.2038 0.0922 0.9134 1
O O15 4 0.2536 0.2290 0.0519 1
O O16 4 0.2653 0.5102 0.5592 1
O O17 4 0.2814 0.7227 0.6570 1
O O18 4 0.3685 0.5310 0.7647 1
O O19 4 0.4801 0.6324 0.3452 1
O O20 4 0.4820 0.2324 0.9910 1
O O21 4 0.4847 0.5717 0.8227 1
O O22 2 0.5000 0.0000 0.0000 1
] | 0.173 | 0.0972 |
MP | K3B12H12Br | data_[K9B36H36Br3]
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
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.1969]
_cell_length_b [10.1969]
_cell_length_c [11.1161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K3B12H12Br]
_chemical_formula_sum '[K9 B36 H36 Br3]'
_cell_volume [1000.9708]
_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 9 0.0000 0.5000 0.0000 1
B B1 18 0.0580 0.1159 0.8791 1
B B2 18 0.0941 0.1881 0.0288 1
H H3 18 0.0115 0.5058 0.7173 1
H H4 18 0.0988 0.1976 0.7927 1
Br Br5 3 0.0000 0.0000 0.5000 1
] | 4.787 | 0.6622 |
MP | Sm2Ge(BO4)2 | data_[Sm8Ge4B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.7185]
_cell_length_b [4.4812]
_cell_length_c [9.4785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sm2Ge(BO4)2]
_chemical_formula_sum '[Sm8 Ge4 B8 O32]'
_cell_volume [582.6936]
_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 0.1403 0.0407 0.4745 1
Ge Ge1 4 0.0000 0.4235 0.7500 1
B B2 8 0.2005 0.4687 0.2039 1
O O3 8 0.0044 0.2038 0.5987 1
O O4 8 0.1069 0.3454 0.2672 1
O O5 8 0.1927 0.4631 0.0518 1
O O6 8 0.2175 0.2218 0.7599 1
] | 4.589 | 0.6517 |
MP | Na2Fe7(PO4)6 | data_[Na2Fe7P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5656]
_cell_length_b [8.5248]
_cell_length_c [8.7711]
_cell_angle_alpha [92.8733]
_cell_angle_beta [107.3573]
_cell_angle_gamma [106.0795]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Fe7(PO4)6]
_chemical_formula_sum '[Na2 Fe7 P6 O24]'
_cell_volume [445.4906]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2488 0.9798 0.0217 1
Fe Fe1 2 0.1286 0.3800 0.0568 1
Fe Fe2 2 0.2516 0.2715 0.7277 1
Fe Fe3 2 0.3701 0.9412 0.6152 1
Fe Fe4 1 0.0000 0.5000 0.5000 1
P P5 2 0.1160 0.1286 0.3410 1
P P6 2 0.2460 0.7024 0.2922 1
P P7 2 0.3689 0.6588 0.8720 1
O O8 2 0.0356 0.7396 0.1776 1
O O9 2 0.1070 0.1692 0.1686 1
O O10 2 0.1108 0.0090 0.6783 1
O O11 2 0.1483 0.2756 0.4638 1
O O12 2 0.1924 0.6105 0.9604 1
O O13 2 0.2329 0.7250 0.4662 1
O O14 2 0.2457 0.5247 0.2631 1
O O15 2 0.2903 0.5264 0.7199 1
O O16 2 0.3117 0.0515 0.4016 1
O O17 2 0.3877 0.8341 0.8264 1
O O18 2 0.3992 0.3329 0.0059 1
O O19 2 0.4610 0.8210 0.2712 1
] | 0.52 | 0.2104 |
MP | Li15Zr7(Cu3O14)2 | data_[Li15Zr7Cu6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4017]
_cell_length_b [8.0749]
_cell_length_c [13.1334]
_cell_angle_alpha [88.7779]
_cell_angle_beta [80.8517]
_cell_angle_gamma [87.0172]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li15Zr7(Cu3O14)2]
_chemical_formula_sum '[Li15 Zr7 Cu6 O28]'
_cell_volume [564.7538]
_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 0.0644 0.1957 0.1730 1
Li Li1 1 0.0736 0.1498 0.7840 1
Li Li2 1 0.2225 0.4322 0.3552 1
Li Li3 1 0.2629 0.5041 0.7533 1
Li Li4 1 0.3577 0.7072 0.9310 1
Li Li5 1 0.4213 0.7945 0.3231 1
Li Li6 1 0.4991 0.0045 0.5020 1
Li Li7 1 0.5232 0.0679 0.8915 1
Li Li8 1 0.6386 0.2902 0.0707 1
Li Li9 1 0.6591 0.3490 0.4611 1
Li Li10 1 0.7851 0.5669 0.6465 1
Li Li11 1 0.8539 0.6560 0.0389 1
Li Li12 1 0.9296 0.8526 0.2128 1
Li Li13 1 0.9526 0.9256 0.6073 1
Li Li14 1 1.0000 0.0033 0.9976 1
Zr Zr15 1 0.0224 0.0686 0.3938 1
Zr Zr16 1 0.1697 0.3511 0.9646 1
Zr Zr17 1 0.3358 0.6445 0.5383 1
Zr Zr18 1 0.4732 0.9312 0.1057 1
Zr Zr19 1 0.6015 0.2151 0.6777 1
Zr Zr20 1 0.7552 0.5037 0.2449 1
Zr Zr21 1 0.8965 0.7877 0.8245 1
Cu Cu22 1 0.1384 0.2911 0.5688 1
Cu Cu23 1 0.2908 0.5714 0.1428 1
Cu Cu24 1 0.4232 0.8570 0.7162 1
Cu Cu25 1 0.5566 0.1444 0.2841 1
Cu Cu26 1 0.7186 0.4288 0.8588 1
Cu Cu27 1 0.8729 0.7091 0.4290 1
O O28 1 0.0325 0.5074 0.5018 1
O O29 1 0.0454 0.5761 0.8952 1
O O30 1 0.0760 0.6247 0.2762 1
O O31 1 0.1171 0.7177 0.6799 1
O O32 1 0.1709 0.8507 0.4629 1
O O33 1 0.1796 0.7781 0.0799 1
O O34 1 0.2057 0.9186 0.8476 1
O O35 1 0.2608 0.0079 0.2526 1
O O36 1 0.2863 0.0985 0.6372 1
O O37 1 0.3033 0.1339 0.0338 1
O O38 1 0.3293 0.2101 0.4256 1
O O39 1 0.3866 0.2839 0.8205 1
O O40 1 0.4321 0.3857 0.2133 1
O O41 1 0.4648 0.4921 0.0062 1
O O42 1 0.4848 0.4374 0.6087 1
O O43 1 0.5619 0.5766 0.3953 1
O O44 1 0.6046 0.6329 0.7956 1
O O45 1 0.6164 0.7865 0.5809 1
O O46 1 0.6368 0.7250 0.1810 1
O O47 1 0.6958 0.8645 0.9664 1
O O48 1 0.7312 0.9929 0.7484 1
O O49 1 0.7394 0.9185 0.3631 1
O O50 1 0.7578 0.0698 0.1464 1
O O51 1 0.7990 0.1360 0.5326 1
O O52 1 0.8611 0.2746 0.3191 1
O O53 1 0.8641 0.2341 0.9234 1
O O54 1 0.9175 0.3452 0.7048 1
O O55 1 0.9407 0.4173 0.1046 1
] | 0.053 | 0.0394 |
MP | Tl2SnO3 | data_[Tl8Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4188]
_cell_length_b [3.2997]
_cell_length_c [12.7361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2SnO3]
_chemical_formula_sum '[Tl8 Sn4 O12]'
_cell_volume [437.8502]
_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
[
Tl Tl0 4 0.1364 0.7500 0.8947 1
Tl Tl1 4 0.2081 0.2500 0.1544 1
Sn Sn2 4 0.0390 0.7500 0.3903 1
O O3 4 0.0425 0.7500 0.6902 1
O O4 4 0.1062 0.2500 0.4902 1
O O5 4 0.2105 0.7500 0.3106 1
] | 1.141 | 0.3394 |
MP | Nb2Se9 | data_[Nb4Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5252]
_cell_length_b [8.7707]
_cell_length_c [8.8406]
_cell_angle_alpha [100.0624]
_cell_angle_beta [96.0115]
_cell_angle_gamma [94.2907]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb2Se9]
_chemical_formula_sum '[Nb4 Se18]'
_cell_volume [644.3399]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0896 0.0979 0.1381 1
Nb Nb1 2 0.4145 0.3619 0.3984 1
Se Se2 2 0.0211 0.8156 0.5936 1
Se Se3 2 0.0396 0.1868 0.8634 1
Se Se4 2 0.1035 0.3950 0.3082 1
Se Se5 2 0.1792 0.8278 0.9986 1
Se Se6 2 0.2654 0.0807 0.4067 1
Se Se7 2 0.3388 0.4774 0.6793 1
Se Se8 2 0.3872 0.2093 0.0954 1
Se Se9 2 0.4289 0.6480 0.3293 1
Se Se10 2 0.4590 0.8961 0.7113 1
] | 0.775 | 0.2707 |
MP | Rb2AgPS4 | data_[Rb4Ag2P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7244]
_cell_length_b [7.0363]
_cell_length_c [11.1474]
_cell_angle_alpha [95.6205]
_cell_angle_beta [106.9883]
_cell_angle_gamma [111.1339]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2AgPS4]
_chemical_formula_sum '[Rb4 Ag2 P2 S8]'
_cell_volume [458.1123]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1506 0.2713 0.8995 1
Rb Rb1 2 0.4408 0.9780 0.6878 1
Ag Ag2 2 0.2205 0.4127 0.5832 1
P P3 2 0.1335 0.3572 0.2675 1
S S4 2 0.1246 0.1391 0.3789 1
S S5 2 0.1468 0.7680 0.8973 1
S S6 2 0.1489 0.6252 0.3738 1
S S7 2 0.4270 0.4403 0.2203 1
] | 2.264 | 0.4829 |
MP | Ca2Mn2O5 | data_[Ca4Mn4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.4802]
_cell_length_b [10.3772]
_cell_length_c [3.8336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2Mn2O5]
_chemical_formula_sum '[Ca4 Mn4 O10]'
_cell_volume [218.0135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1950 0.6292 0.5000 1
Mn Mn1 4 0.2209 0.8789 0.0000 1
O O2 4 0.0819 0.2101 0.0000 1
O O3 4 0.2099 0.9003 0.5000 1
O O4 2 0.0000 0.5000 0.0000 1
] | 0.182 | 0.1009 |
MP | LiMn3(FeO4)2 | data_[Li3Mn9Fe6O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0621]
_cell_length_b [6.0621]
_cell_length_c [14.6223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiMn3(FeO4)2]
_chemical_formula_sum '[Li3 Mn9 Fe6 O24]'
_cell_volume [465.3570]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.8769 1
Mn Mn1 9 0.1723 0.3447 0.3337 1
Fe Fe2 3 0.0000 0.0000 0.1212 1
Fe Fe3 3 0.0000 0.0000 0.5026 1
O O4 9 0.0375 0.5188 0.2566 1
O O5 9 0.1790 0.3580 0.0774 1
O O6 3 0.0000 0.0000 0.2469 1
O O7 3 0.0000 0.0000 0.7490 1
] | 0.069 | 0.0484 |
MP | Ba3(Si2P3)2 | data_[Ba6Si8P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5929]
_cell_length_b [7.3705]
_cell_length_c [11.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3(Si2P3)2]
_chemical_formula_sum '[Ba6 Si8 P12]'
_cell_volume [642.8195]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0877 0.2500 0.8519 1
Ba Ba1 2 0.4079 0.7500 0.1358 1
Ba Ba2 2 0.4982 0.2500 0.4925 1
Si Si3 4 0.0228 0.5785 0.5907 1
Si Si4 2 0.1773 0.2500 0.2034 1
Si Si5 2 0.3256 0.7500 0.7967 1
P P6 4 0.2067 0.0013 0.3179 1
P P7 4 0.2979 0.5012 0.6822 1
P P8 2 0.1027 0.7500 0.9127 1
P P9 2 0.3965 0.2500 0.0874 1
] | 0.405 | 0.1781 |
MP | LiNd2Tl(MoO4)4 | data_[Li4Nd8Tl4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.3894]
_cell_length_b [13.1265]
_cell_length_c [20.0456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0653]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiNd2Tl(MoO4)4]
_chemical_formula_sum '[Li4 Nd8 Tl4 Mo16 O64]'
_cell_volume [1416.0676]
_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 0.3142 0.2500 1
Nd Nd1 8 0.0004 0.1461 0.0337 1
Tl Tl2 4 0.0000 0.0315 0.2500 1
Mo Mo3 8 0.0103 0.2559 0.6480 1
Mo Mo4 8 0.0133 0.4362 0.0921 1
O O5 8 0.1044 0.5940 0.8299 1
O O6 8 0.1298 0.1417 0.8269 1
O O7 8 0.1528 0.3317 0.0435 1
O O8 8 0.1683 0.2403 0.5676 1
O O9 8 0.2258 0.4595 0.6003 1
O O10 8 0.2337 0.2930 0.7116 1
O O11 8 0.2374 0.6518 0.3667 1
O O12 8 0.2400 0.0218 0.5396 1
] | 3.006 | 0.5487 |
MP | LiMnF3 | data_[Li2Mn2F6]
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 [Pmma]
_cell_length_a [7.6730]
_cell_length_b [3.2581]
_cell_length_c [4.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li2 Mn2 F6]'
_cell_volume [122.9141]
_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 0.2500 0.5000 0.9672 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
F F2 4 0.0747 0.5000 0.2492 1
F F3 2 0.2500 0.0000 0.7356 1
] | 0.016 | 0.0153 |
MP | Rb9Fe2S7 | data_[Rb36Fe8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [13.2710]
_cell_length_b [13.2710]
_cell_length_c [13.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb9Fe2S7]
_chemical_formula_sum '[Rb36 Fe8 S28]'
_cell_volume [2337.2742]
_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 12 0.0009 0.2978 0.8337 1
Rb Rb1 12 0.0435 0.7904 0.1758 1
Rb Rb2 4 0.0581 0.0581 0.0581 1
Rb Rb3 4 0.0861 0.5861 0.9139 1
Rb Rb4 4 0.2356 0.2356 0.2356 1
Fe Fe5 4 0.0724 0.9276 0.4276 1
Fe Fe6 4 0.0994 0.4006 0.5994 1
S S7 12 0.0520 0.3132 0.0785 1
S S8 12 0.0630 0.8369 0.9112 1
S S9 4 0.2020 0.2980 0.7020 1
] | 0.452 | 0.1918 |
MP | RbMnH2OF4 | data_[Rb8Mn8H16O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9840]
_cell_length_b [6.6825]
_cell_length_c [10.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2402]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbMnH2OF4]
_chemical_formula_sum '[Rb8 Mn8 H16 O8 F32]'
_cell_volume [984.9224]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0792 0.2561 0.4403 1
Mn Mn1 4 0.0000 0.2430 0.7500 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
H H3 8 0.1800 0.0841 0.1983 1
H H4 8 0.2050 0.3891 0.7522 1
O O5 8 0.2353 0.1740 0.1947 1
F F6 8 0.0690 0.0406 0.6855 1
F F7 8 0.0725 0.4434 0.6908 1
F F8 8 0.1056 0.2502 0.9353 1
F F9 8 0.2486 0.4795 0.5360 1
] | 0.231 | 0.1201 |
MP | Co3(PO4)4 | data_[Co6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.6470]
_cell_length_b [7.5193]
_cell_length_c [9.1742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co3(PO4)4]
_chemical_formula_sum '[Co6 P8 O32]'
_cell_volume [552.6273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0036 0.4859 0.2452 1
Co Co1 2 0.1057 0.3694 0.7640 1
Co Co2 2 0.4986 0.0058 0.2583 1
P P3 2 0.1430 0.7004 0.5814 1
P P4 2 0.1442 0.7997 0.0856 1
P P5 2 0.3642 0.3163 0.4103 1
P P6 2 0.3700 0.1732 0.9204 1
O O7 2 0.0418 0.7014 0.3973 1
O O8 2 0.0474 0.5660 0.6425 1
O O9 2 0.0511 0.7935 0.9025 1
O O10 2 0.0521 0.9302 0.1558 1
O O11 2 0.1395 0.8856 0.6532 1
O O12 2 0.1473 0.6077 0.1503 1
O O13 2 0.1732 0.1517 0.8832 1
O O14 2 0.1838 0.3642 0.3932 1
O O15 2 0.3215 0.6455 0.6063 1
O O16 2 0.3218 0.8675 0.1158 1
O O17 2 0.3464 0.3614 0.8311 1
O O18 2 0.3563 0.1309 0.3363 1
O O19 2 0.4520 0.0302 0.8606 1
O O20 2 0.4542 0.4638 0.3553 1
O O21 2 0.4635 0.1856 0.0994 1
O O22 2 0.4698 0.3230 0.5916 1
] | 0.026 | 0.0225 |
MP | Ba3Sr(HgO2)4 | data_[Ba9Sr3Hg12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [6.8543]
_cell_length_b [6.8543]
_cell_length_c [25.3977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [Ba3Sr(HgO2)4]
_chemical_formula_sum '[Ba9 Sr3 Hg12 O24]'
_cell_volume [1033.3661]
_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
[
Ba Ba0 2 0.3333 0.6667 0.0168 1
Ba Ba1 2 0.3333 0.6667 0.2335 1
Ba Ba2 2 0.3333 0.6667 0.5165 1
Ba Ba3 2 0.3333 0.6667 0.7332 1
Ba Ba4 1 0.0000 0.0000 0.0000 1
Sr Sr5 2 0.0000 0.0000 0.2501 1
Sr Sr6 1 0.0000 0.0000 0.5000 1
Hg Hg7 6 0.1698 0.8301 0.3750 1
Hg Hg8 6 0.1704 0.8269 0.8742 1
O O9 6 0.0369 0.6865 0.9447 1
O O10 6 0.0371 0.3341 0.8032 1
O O11 6 0.0382 0.3348 0.3035 1
O O12 6 0.0383 0.7035 0.4465 1
] | 2.204 | 0.4768 |
MP | Li2MnNi3O8 | data_[Li8Mn4Ni12O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1176]
_cell_length_b [8.2023]
_cell_length_c [8.2082]
_cell_angle_alpha [89.8785]
_cell_angle_beta [89.9742]
_cell_angle_gamma [89.9272]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnNi3O8]
_chemical_formula_sum '[Li8 Mn4 Ni12 O32]'
_cell_volume [546.5200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0005 0.0003 0.0009 1
Li Li1 1 0.0029 0.5015 0.5036 1
Li Li2 1 0.2467 0.7539 0.2522 1
Li Li3 1 0.2509 0.2503 0.7508 1
Li Li4 1 0.4989 0.0012 0.4970 1
Li Li5 1 0.5016 0.4988 0.0009 1
Li Li6 1 0.7486 0.2490 0.2479 1
Li Li7 1 0.7529 0.7480 0.7483 1
Mn Mn8 1 0.1241 0.3736 0.1246 1
Mn Mn9 1 0.3754 0.8712 0.8762 1
Mn Mn10 1 0.6221 0.6217 0.3700 1
Mn Mn11 1 0.8727 0.1240 0.6234 1
Ni Ni12 1 0.1245 0.1277 0.3771 1
Ni Ni13 1 0.1247 0.6280 0.8788 1
Ni Ni14 1 0.1266 0.8797 0.6281 1
Ni Ni15 1 0.3751 0.3778 0.3686 1
Ni Ni16 1 0.3758 0.6268 0.6234 1
Ni Ni17 1 0.3766 0.1260 0.1239 1
Ni Ni18 1 0.6234 0.3737 0.6229 1
Ni Ni19 1 0.6262 0.8722 0.1238 1
Ni Ni20 1 0.6281 0.1215 0.8767 1
Ni Ni21 1 0.8728 0.8766 0.3757 1
Ni Ni22 1 0.8743 0.3710 0.8783 1
Ni Ni23 1 0.8765 0.6241 0.1265 1
O O24 1 0.1063 0.6109 0.1209 1
O O25 1 0.1072 0.1117 0.6240 1
O O26 1 0.1081 0.3810 0.8919 1
O O27 1 0.1149 0.8982 0.3931 1
O O28 1 0.1362 0.1428 0.1301 1
O O29 1 0.1408 0.3607 0.3628 1
O O30 1 0.1424 0.6467 0.6373 1
O O31 1 0.1430 0.8736 0.8619 1
O O32 1 0.3576 0.6393 0.8747 1
O O33 1 0.3592 0.3738 0.1400 1
O O34 1 0.3683 0.1460 0.3542 1
O O35 1 0.3806 0.8597 0.6451 1
O O36 1 0.3871 0.6072 0.3733 1
O O37 1 0.3872 0.3887 0.6005 1
O O38 1 0.3934 0.1113 0.8911 1
O O39 1 0.3949 0.8779 0.1112 1
O O40 1 0.6049 0.3902 0.3698 1
O O41 1 0.6133 0.6101 0.6046 1
O O42 1 0.6168 0.8871 0.8920 1
O O43 1 0.6194 0.1013 0.1085 1
O O44 1 0.6287 0.8577 0.3543 1
O O45 1 0.6326 0.1386 0.6439 1
O O46 1 0.6420 0.6411 0.1329 1
O O47 1 0.6426 0.3503 0.8749 1
O O48 1 0.8568 0.1231 0.8593 1
O O49 1 0.8588 0.6267 0.3577 1
O O50 1 0.8598 0.3599 0.6386 1
O O51 1 0.8622 0.8571 0.1430 1
O O52 1 0.8717 0.8913 0.6032 1
O O53 1 0.8824 0.1238 0.3925 1
O O54 1 0.8864 0.3935 0.1171 1
O O55 1 0.8926 0.6204 0.8966 1
] | 0.207 | 0.1109 |
MP | Na8Co2O7 | data_[Na32Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6529]
_cell_length_b [11.0150]
_cell_length_c [10.1018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6146]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na8Co2O7]
_chemical_formula_sum '[Na32 Co8 O28]'
_cell_volume [922.6269]
_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 0.0805 0.0409 0.1456 1
Na Na1 4 0.1057 0.7411 0.5325 1
Na Na2 4 0.1216 0.0238 0.4228 1
Na Na3 4 0.2556 0.5550 0.2150 1
Na Na4 4 0.2857 0.2499 0.5689 1
Na Na5 4 0.3395 0.5046 0.5158 1
Na Na6 4 0.4321 0.0266 0.3562 1
Na Na7 4 0.4990 0.2318 0.8735 1
Co Co8 4 0.0930 0.1985 0.7731 1
Co Co9 4 0.3094 0.7140 0.8454 1
O O10 4 0.1015 0.1109 0.6210 1
O O11 4 0.1020 0.7006 0.2843 1
O O12 4 0.1078 0.1115 0.9341 1
O O13 4 0.2490 0.1747 0.3191 1
O O14 4 0.3180 0.6187 0.6991 1
O O15 4 0.3299 0.6169 0.0054 1
O O16 4 0.4568 0.6508 0.3957 1
] | 1.412 | 0.3813 |
MP | Ca(GaS2)2 | data_[Ca8Ga16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3226]
_cell_length_b [27.4097]
_cell_length_c [6.9281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(GaS2)2]
_chemical_formula_sum '[Ca8 Ga16 S32]'
_cell_volume [1312.0069]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0438 0.6931 0.5971 1
Ca Ca1 4 0.3268 0.0708 0.4422 1
Ga Ga2 4 0.0152 0.5642 0.7333 1
Ga Ga3 4 0.2708 0.5522 0.4474 1
Ga Ga4 4 0.2904 0.6501 0.1317 1
Ga Ga5 4 0.4502 0.2343 0.5824 1
S S6 4 0.0104 0.0972 0.0847 1
S S7 4 0.0208 0.1299 0.5716 1
S S8 4 0.2162 0.0138 0.7358 1
S S9 4 0.2430 0.2469 0.2552 1
S S10 4 0.2618 0.7210 0.3063 1
S S11 4 0.3140 0.5293 0.7831 1
S S12 4 0.4276 0.6572 0.8727 1
S S13 4 0.4910 0.5990 0.3641 1
] | 2.371 | 0.4934 |
MP | MnBi12W2(ClO8)3 | data_[Mn2Bi24W4Cl6O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.9363]
_cell_length_b [5.5104]
_cell_length_c [15.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnBi12W2(ClO8)3]
_chemical_formula_sum '[Mn2 Bi24 W4 Cl6 O48]'
_cell_volume [1347.7089]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1695 0.5000 1.0000 1
Bi Bi1 2 0.0387 0.5000 0.1864 1
Bi Bi2 2 0.0423 0.5000 0.6412 1
Bi Bi3 2 0.0775 0.0000 0.8208 1
Bi Bi4 2 0.1142 0.0000 0.3614 1
Bi Bi5 2 0.1968 0.0000 0.1791 1
Bi Bi6 2 0.2081 0.0000 0.6414 1
Bi Bi7 2 0.2408 0.5000 0.8253 1
Bi Bi8 2 0.2814 0.5000 0.3587 1
Bi Bi9 2 0.3572 0.5000 0.1746 1
Bi Bi10 2 0.3732 0.5000 0.6386 1
Bi Bi11 2 0.4145 0.0000 0.8138 1
Bi Bi12 2 0.4471 0.0000 0.3587 1
W W13 2 0.0074 0.0000 1.0000 1
W W14 2 0.3368 0.0000 0.0000 1
Cl Cl15 2 0.1663 0.5000 0.5017 1
Cl Cl16 2 0.3318 0.0000 0.4988 1
Cl Cl17 2 0.4984 0.5000 0.4995 1
O O18 4 0.0104 0.2553 0.2873 1
O O19 4 0.0870 0.2380 0.0000 1
O O20 4 0.1522 0.2516 0.7180 1
O O21 4 0.1748 0.2474 0.2850 1
O O22 4 0.2639 0.2506 0.0000 1
O O23 4 0.3190 0.2447 0.7129 1
O O24 4 0.3402 0.2517 0.2819 1
O O25 4 0.4260 0.2489 1.0000 1
O O26 4 0.4848 0.2527 0.7150 1
O O27 2 0.0553 0.0000 0.1388 1
O O28 2 0.1300 0.5000 0.8659 1
O O29 2 0.2193 0.5000 0.1341 1
O O30 2 0.3045 0.0000 0.8649 1
O O31 2 0.3946 0.0000 0.1351 1
O O32 2 0.4628 0.5000 0.8611 1
] | 0.814 | 0.2789 |
MP | Na3LuBr6 | data_[Na6Lu2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3923]
_cell_length_b [7.7026]
_cell_length_c [13.0959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3LuBr6]
_chemical_formula_sum '[Na6 Lu2 Br12]'
_cell_volume [615.8693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2683 0.5558 0.2552 1
Na Na1 2 0.5000 0.0000 0.5000 1
Lu Lu2 2 0.0000 0.0000 0.0000 1
Br Br3 4 0.1139 0.5569 0.7383 1
Br Br4 4 0.2484 0.2016 0.5735 1
Br Br5 4 0.3641 0.6822 0.5577 1
] | 4.511 | 0.6475 |
MP | Cs2InAsCl6 | data_[Cs8In4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0212]
_cell_length_b [11.0212]
_cell_length_c [11.0212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InAsCl6]
_chemical_formula_sum '[Cs8 In4 As4 Cl24]'
_cell_volume [1338.7083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2300 1
] | 1.352 | 0.3725 |
MP | Na6HfH8S5O24 | data_[Na12Hf2H16S10O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.6315]
_cell_length_b [11.2900]
_cell_length_c [10.7942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na6HfH8S5O24]
_chemical_formula_sum '[Na12 Hf2 H16 S10 O48]'
_cell_volume [1039.8036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0227 0.9366 0.2262 1
Na Na1 2 0.0539 0.1750 0.4935 1
Na Na2 2 0.2071 0.0304 0.9507 1
Na Na3 2 0.3071 0.6766 0.7292 1
Na Na4 2 0.4104 0.0292 0.4673 1
Na Na5 2 0.4688 0.3082 0.0206 1
Hf Hf6 2 0.2229 0.4979 0.2730 1
H H7 2 0.0242 0.3410 0.0289 1
H H8 2 0.1216 0.7693 0.0269 1
H H9 2 0.2671 0.2432 0.7823 1
H H10 2 0.3363 0.8869 0.1589 1
H H11 2 0.4187 0.1692 0.8052 1
H H12 2 0.4527 0.9247 0.7092 1
H H13 2 0.4654 0.3427 0.3817 1
H H14 2 0.4878 0.9573 0.1730 1
S S15 2 0.1533 0.9252 0.6789 1
S S16 2 0.2248 0.4399 0.5967 1
S S17 2 0.2488 0.1982 0.2220 1
S S18 2 0.2612 0.5530 0.0162 1
S S19 2 0.3017 0.7317 0.3810 1
O O20 2 0.0303 0.9851 0.7457 1
O O21 2 0.0706 0.8459 0.0335 1
O O22 2 0.0973 0.8090 0.6316 1
O O23 2 0.1184 0.5347 0.6277 1
O O24 2 0.1278 0.5772 0.0927 1
O O25 2 0.1464 0.1207 0.1357 1
O O26 2 0.1494 0.6619 0.3701 1
O O27 2 0.1728 0.3240 0.6395 1
O O28 2 0.1831 0.3250 0.2009 1
O O29 2 0.1919 0.0056 0.5804 1
O O30 2 0.2138 0.4692 0.9146 1
O O31 2 0.2182 0.4333 0.4551 1
O O32 2 0.2456 0.1665 0.3542 1
O O33 2 0.2726 0.8518 0.3299 1
O O34 2 0.2954 0.9087 0.7773 1
O O35 2 0.3166 0.6655 0.9705 1
O O36 2 0.3317 0.1953 0.8473 1
O O37 2 0.3795 0.4955 0.1162 1
O O38 2 0.3885 0.7329 0.5090 1
O O39 2 0.3888 0.4687 0.6516 1
O O40 2 0.3890 0.6533 0.2988 1
O O41 2 0.4055 0.9268 0.1082 1
O O42 2 0.4120 0.1999 0.1944 1
O O43 2 0.4613 0.4228 0.3453 1
] | 4.67 | 0.6561 |
MP | K2RbGdV2O8 | data_[K2Rb1Gd1V2O8]
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
Gd 1.2000 1.8000 1.0750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0687]
_cell_length_b [6.0687]
_cell_length_c [7.8527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbGdV2O8]
_chemical_formula_sum '[K2 Rb1 Gd1 V2 O8]'
_cell_volume [250.4647]
_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
[
K K0 2 0.3333 0.6667 0.2002 1
Rb Rb1 1 0.0000 0.0000 0.5000 1
Gd Gd2 1 0.0000 0.0000 0.0000 1
V V3 2 0.3333 0.6667 0.7482 1
O O4 6 0.1756 0.3513 0.8259 1
O O5 2 0.3333 0.6667 0.5335 1
] | 3.389 | 0.5774 |
MP | Nb2O5 | data_[Nb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9767]
_cell_length_b [4.9817]
_cell_length_c [5.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2O5]
_chemical_formula_sum '[Nb8 O20]'
_cell_volume [356.8162]
_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
[
Nb Nb0 8 0.1413 0.2424 0.7530 1
O O1 8 0.1115 0.4485 0.4798 1
O O2 8 0.2053 0.0687 0.1280 1
O O3 4 0.0000 0.1115 0.7500 1
] | 2.523 | 0.5077 |
MP | SrLaTiMnO6 | data_[Sr3La3Ti3Mn3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6129]
_cell_length_b [5.6129]
_cell_length_c [13.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [SrLaTiMnO6]
_chemical_formula_sum '[Sr3 La3 Ti3 Mn3 O18]'
_cell_volume [371.4815]
_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
[
Sr Sr0 3 0.0000 0.0000 0.7502 1
La La1 3 0.0000 0.0000 0.2506 1
Ti Ti2 3 0.0000 0.0000 0.0011 1
Mn Mn3 3 0.0000 0.0000 0.5004 1
O O4 9 0.0053 0.5462 0.7486 1
O O5 9 0.1079 0.3392 0.5840 1
] | 1.369 | 0.375 |
MP | MgTe | data_[Mg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.5126]
_cell_length_b [6.5126]
_cell_length_c [6.5126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MgTe]
_chemical_formula_sum '[Mg4 Te4]'
_cell_volume [276.2267]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.2500 0.2500 0.2500 1
] | 2.319 | 0.4883 |
MP | Sm3B5O12 | data_[Sm12B20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5394]
_cell_length_b [8.0796]
_cell_length_c [17.5997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm3B5O12]
_chemical_formula_sum '[Sm12 B20 O48]'
_cell_volume [929.8945]
_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 0.0399 0.0210 0.9004 1
Sm Sm1 4 0.0102 0.2500 0.6915 1
B B2 8 0.1273 0.0998 0.2601 1
B B3 4 0.0941 0.2500 0.3861 1
B B4 4 0.1717 0.2500 0.5247 1
B B5 4 0.2038 0.7500 0.5207 1
O O6 8 0.1390 0.5434 0.2209 1
O O7 8 0.1546 0.0987 0.3380 1
O O8 8 0.1742 0.1003 0.0106 1
O O9 4 0.0320 0.7500 0.4588 1
O O10 4 0.0787 0.2500 0.2235 1
O O11 4 0.1102 0.7500 0.5962 1
O O12 4 0.1840 0.2500 0.8358 1
O O13 4 0.1986 0.7500 0.0864 1
O O14 4 0.2453 0.2500 0.4492 1
] | 3.735 | 0.601 |
MP | Li2MnF4 | data_[Li4Mn2F8]
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 [Pbam]
_cell_length_a [5.0497]
_cell_length_b [10.0988]
_cell_length_c [3.1470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li4 Mn2 F8]'
_cell_volume [160.4835]
_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 0.0297 0.7088 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.2183 0.9018 0.5000 1
F F3 4 0.2431 0.1731 0.0000 1
] | 4.187 | 0.629 |
MP | LiCrB2O5 | data_[Li8Cr8B16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0310]
_cell_length_b [10.6756]
_cell_length_c [5.4054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCrB2O5]
_chemical_formula_sum '[Li8 Cr8 B16 O40]'
_cell_volume [682.7094]
_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 0.0630 0.1310 0.1198 1
Li Li1 4 0.4380 0.6202 0.3814 1
Cr Cr2 4 0.2385 0.6235 0.7305 1
Cr Cr3 4 0.2589 0.1243 0.7453 1
B B4 4 0.0055 0.6291 0.8545 1
B B5 4 0.1663 0.6198 0.1941 1
B B6 4 0.3343 0.1288 0.2942 1
B B7 4 0.4910 0.1133 0.6575 1
O O8 4 0.0505 0.6097 0.1165 1
O O9 4 0.0710 0.6048 0.6786 1
O O10 4 0.0997 0.1773 0.7139 1
O O11 4 0.2230 0.5448 0.3837 1
O O12 4 0.2272 0.7015 0.0700 1
O O13 4 0.2558 0.0540 0.3874 1
O O14 4 0.2948 0.2070 0.0939 1
O O15 4 0.4022 0.6470 0.7433 1
O O16 4 0.4200 0.0730 0.8125 1
O O17 4 0.4498 0.1286 0.3934 1
] | 2.2 | 0.4764 |
MP | ZrHgAu2 | data_[Zr2Hg2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1937]
_cell_length_b [11.4015]
_cell_length_c [16.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZrHgAu2]
_chemical_formula_sum '[Zr2 Hg2 Au4]'
_cell_volume [2057.8646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2358 0.0000 0.0000 1
] | 0.527 | 0.2122 |
MP | Na2V(PO4)2 | data_[Na4V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [8.3511]
_cell_length_b [8.3511]
_cell_length_c [5.0238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Na2V(PO4)2]
_chemical_formula_sum '[Na4 V2 P4 O16]'
_cell_volume [350.3683]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1759 0.3241 0.5107 1
V V1 2 0.0000 0.0000 0.9583 1
P P2 4 0.1291 0.6291 0.9745 1
O O3 8 0.0767 0.7860 0.8382 1
O O4 4 0.1290 0.6290 0.2734 1
O O5 2 0.0000 0.0000 0.2833 1
O O6 2 0.0000 0.5000 0.8554 1
] | 2.802 | 0.5321 |
MP | ZrTiZn4O8 | data_[Zr2Ti2Zn8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7480]
_cell_length_b [6.0465]
_cell_length_c [6.2109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTiZn4O8]
_chemical_formula_sum '[Zr2 Ti2 Zn8 O16]'
_cell_volume [330.7287]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0000 0.0000 0.5000 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.1390 0.5000 0.8943 1
Zn Zn3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0043 0.2267 0.7666 1
O O5 4 0.2250 0.0000 0.2349 1
O O6 4 0.2387 0.0000 0.7152 1
] | 1.781 | 0.4298 |
MP | RbPr(SO6)2 | data_[Rb4Pr4S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4302]
_cell_length_b [20.3026]
_cell_length_c [9.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbPr(SO6)2]
_chemical_formula_sum '[Rb4 Pr4 S8 O48]'
_cell_volume [1179.0530]
_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 0.1610 0.7127 0.1284 1
Pr Pr1 4 0.3723 0.1352 0.7102 1
S S2 4 0.1892 0.5739 0.7752 1
S S3 4 0.3797 0.2197 0.0894 1
O O4 4 0.0041 0.1126 0.6891 1
O O5 4 0.1334 0.5073 0.7306 1
O O6 4 0.1745 0.1238 0.4658 1
O O7 4 0.1869 0.2395 0.6128 1
O O8 4 0.2385 0.5811 0.3264 1
O O9 4 0.2769 0.5255 0.2732 1
O O10 4 0.2832 0.6133 0.6568 1
O O11 4 0.3264 0.0224 0.8678 1
O O12 4 0.3467 0.5769 0.9079 1
O O13 4 0.3641 0.1974 0.9328 1
O O14 4 0.4031 0.1653 0.1943 1
O O15 4 0.4409 0.7319 0.8861 1
] | 0.463 | 0.1949 |
MP | U11(PbO12)3 | data_[U22Pb6O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.4746]
_cell_length_b [28.6805]
_cell_length_c [6.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [U11(PbO12)3]
_chemical_formula_sum '[U22 Pb6 O72]'
_cell_volume [1659.8105]
_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
[
U U0 4 0.0000 0.0719 0.7795 1
U U1 4 0.0000 0.1339 0.2483 1
U U2 4 0.0000 0.2131 0.7722 1
U U3 4 0.0000 0.2806 0.2275 1
U U4 4 0.0000 0.4271 0.2231 1
U U5 2 0.0000 0.0000 0.3212 1
Pb Pb6 4 0.0000 0.3537 0.6923 1
Pb Pb7 2 0.0000 0.5000 0.7631 1
O O8 8 0.2189 0.1347 0.2443 1
O O9 8 0.2276 0.2173 0.7777 1
O O10 8 0.2354 0.0721 0.7775 1
O O11 4 0.0000 0.0570 0.0831 1
O O12 4 0.0000 0.0739 0.4652 1
O O13 4 0.0000 0.1409 0.9071 1
O O14 4 0.0000 0.1717 0.5307 1
O O15 4 0.0000 0.2134 0.1407 1
O O16 4 0.0000 0.2694 0.5161 1
O O17 4 0.0000 0.2888 0.9375 1
O O18 4 0.0000 0.3500 0.2838 1
O O19 4 0.0000 0.4155 0.9494 1
O O20 4 0.0000 0.4363 0.4987 1
O O21 4 0.2185 0.0000 0.3222 1
O O22 2 0.0000 0.0000 0.6901 1
O O23 2 0.0000 0.5000 0.1518 1
] | 1.661 | 0.415 |
MP | CuBSe2 | data_[Cu4B4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.3277]
_cell_length_b [5.3277]
_cell_length_c [9.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [CuBSe2]
_chemical_formula_sum '[Cu4 B4 Se8]'
_cell_volume [275.9186]
_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
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.2025 0.2500 0.6250 1
] | 1.487 | 0.3919 |
MP | Nb4VO12 | data_[Nb4V1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1832]
_cell_length_b [5.6598]
_cell_length_c [7.7764]
_cell_angle_alpha [84.9226]
_cell_angle_beta [89.6045]
_cell_angle_gamma [89.6688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb4VO12]
_chemical_formula_sum '[Nb4 V1 O12]'
_cell_volume [227.2238]
_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
[
Nb Nb0 1 0.0090 0.9936 0.4997 1
Nb Nb1 1 0.4834 0.5059 0.0180 1
Nb Nb2 1 0.5079 0.5257 0.4902 1
Nb Nb3 1 0.9776 0.9936 0.0191 1
V V4 1 0.0149 0.3983 0.7190 1
O O5 1 0.0931 0.0696 0.7679 1
O O6 1 0.1961 0.7318 0.0584 1
O O7 1 0.2051 0.3337 0.4850 1
O O8 1 0.2968 0.2360 0.0658 1
O O9 1 0.3253 0.5293 0.7598 1
O O10 1 0.3284 0.8434 0.4670 1
O O11 1 0.6049 0.5235 0.2596 1
O O12 1 0.6877 0.8365 0.9624 1
O O13 1 0.7385 0.2617 0.5773 1
O O14 1 0.8077 0.3623 0.9254 1
O O15 1 0.8324 0.7038 0.5938 1
O O16 1 0.8911 0.0329 0.2723 1
] | 1.878 | 0.4413 |
MP | Tb3CuSnS7 | data_[Tb6Cu2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8190]
_cell_length_b [9.8190]
_cell_length_c [6.2132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Tb3CuSnS7]
_chemical_formula_sum '[Tb6 Cu2 Sn2 S14]'
_cell_volume [518.7782]
_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
[
Tb Tb0 6 0.1491 0.7899 0.7727 1
Cu Cu1 2 0.0000 0.0000 0.1738 1
Sn Sn2 2 0.3333 0.6667 0.3385 1
S S3 6 0.0825 0.5192 0.5195 1
S S4 6 0.1134 0.8521 0.1998 1
S S5 2 0.3333 0.6667 0.9528 1
] | 1.555 | 0.4011 |
MP | Li2CrSiO4 | data_[Li6Cr3Si3O12]
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 [P3_121]
_cell_length_a [5.1021]
_cell_length_b [5.1021]
_cell_length_c [11.7118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Li2CrSiO4]
_chemical_formula_sum '[Li6 Cr3 Si3 O12]'
_cell_volume [264.0276]
_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 0.1038 0.4370 0.4189 1
Cr Cr1 3 0.0000 0.4516 0.6667 1
Si Si2 3 0.0000 0.1997 0.1667 1
O O3 6 0.1206 0.4429 0.0596 1
O O4 6 0.1310 0.8433 0.4605 1
] | 3.079 | 0.5544 |
MP | BaH8C6(N3O4)2 | data_[Ba2H16C12N12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
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 [P-1]
_cell_length_a [7.4436]
_cell_length_b [9.0873]
_cell_length_c [9.5209]
_cell_angle_alpha [84.9062]
_cell_angle_beta [82.3236]
_cell_angle_gamma [76.6005]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaH8C6(N3O4)2]
_chemical_formula_sum '[Ba2 H16 C12 N12 O16]'
_cell_volume [619.7542]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1226 0.7317 0.9992 1
H H1 2 0.0500 0.2011 0.5376 1
H H2 2 0.1596 0.5765 0.5508 1
H H3 2 0.2221 0.0375 0.7792 1
H H4 2 0.2532 0.4010 0.8118 1
H H5 2 0.2850 0.0213 0.9348 1
H H6 2 0.3115 0.3558 0.9628 1
H H7 2 0.4321 0.8420 0.3636 1
H H8 2 0.4441 0.7722 0.6259 1
C C9 2 0.0614 0.1924 0.3144 1
C C10 2 0.1890 0.5797 0.3265 1
C C11 2 0.2500 0.0139 0.4703 1
C C12 2 0.2771 0.9866 0.2158 1
C C13 2 0.3617 0.3912 0.4837 1
C C14 2 0.4195 0.3849 0.2255 1
N N15 2 0.1147 0.1416 0.4485 1
N N16 2 0.1444 0.1151 0.2004 1
N N17 2 0.2262 0.5186 0.4615 1
N N18 2 0.2848 0.5115 0.2110 1
N N19 2 0.3304 0.9404 0.3512 1
N N20 2 0.4567 0.3277 0.3626 1
O O21 2 0.0640 0.6992 0.3141 1
O O22 2 0.0659 0.6895 0.6973 1
O O23 2 0.1767 0.0409 0.8810 1
O O24 2 0.2058 0.4098 0.9128 1
O O25 2 0.2950 0.9678 0.5912 1
O O26 2 0.3541 0.9061 0.1148 1
O O27 2 0.3947 0.3384 0.6054 1
O O28 2 0.4880 0.6846 0.8780 1
] | 4.588 | 0.6517 |
MP | La2P3(HO3)3 | data_[La8P12H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4122]
_cell_length_b [14.8965]
_cell_length_c [7.1193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2P3(HO3)3]
_chemical_formula_sum '[La8 P12 H12 O36]'
_cell_volume [892.1371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.2009 0.5742 0.8468 1
P P1 8 0.0481 0.5994 0.3367 1
P P2 4 0.0319 0.2500 0.1150 1
H H3 8 0.0980 0.6828 0.2659 1
H H4 4 0.1139 0.2500 0.9415 1
O O5 8 0.0645 0.5293 0.1739 1
O O6 8 0.0731 0.1613 0.2146 1
O O7 8 0.1256 0.1086 0.6065 1
O O8 8 0.1635 0.5710 0.4952 1
O O9 4 0.1491 0.7500 0.9201 1
] | 4.507 | 0.6472 |
MP | LiVCrP2(O4F)2 | data_[Li3V3Cr3P6O24F6]
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
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3336]
_cell_length_b [7.9427]
_cell_length_c [10.2750]
_cell_angle_alpha [67.3667]
_cell_angle_beta [74.8282]
_cell_angle_gamma [87.3601]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVCrP2(O4F)2]
_chemical_formula_sum '[Li3 V3 Cr3 P6 O24 F6]'
_cell_volume [532.1532]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0170 0.5975 0.1635 1
Li Li1 1 0.3173 0.0700 0.5012 1
Li Li2 1 0.3505 0.2622 0.8333 1
V V3 1 0.3359 0.6669 0.6656 1
V V4 1 0.6689 0.3336 0.3327 1
V V5 1 0.9903 0.0007 0.0003 1
Cr Cr6 1 0.1654 0.8335 0.3332 1
Cr Cr7 1 0.5034 0.5004 0.0019 1
Cr Cr8 1 0.8323 0.1667 0.6664 1
P P9 1 0.0961 0.2621 0.1491 1
P P10 1 0.2410 0.4026 0.5181 1
P P11 1 0.4226 0.9311 0.8155 1
P P12 1 0.5683 0.0687 0.1843 1
P P13 1 0.7618 0.5982 0.4828 1
P P14 1 0.9094 0.7331 0.8501 1
O O15 1 0.1079 0.2348 0.5574 1
O O16 1 0.1120 0.6647 0.7996 1
O O17 1 0.1129 0.2170 0.0122 1
O O18 1 0.1215 0.0971 0.2803 1
O O19 1 0.2111 0.5694 0.3911 1
O O20 1 0.2247 0.0095 0.8630 1
O O21 1 0.2264 0.4317 0.1105 1
O O22 1 0.2409 0.4396 0.6564 1
O O23 1 0.4244 0.8951 0.6760 1
O O24 1 0.4353 0.9047 0.2250 1
O O25 1 0.4410 0.3279 0.4702 1
O O26 1 0.4479 0.7618 0.9418 1
O O27 1 0.5426 0.2364 0.0537 1
O O28 1 0.5567 0.6652 0.5295 1
O O29 1 0.5579 0.1166 0.3204 1
O O30 1 0.5582 0.0975 0.7756 1
O O31 1 0.7706 0.5723 0.8933 1
O O32 1 0.7743 0.5513 0.3450 1
O O33 1 0.7757 0.0049 0.1369 1
O O34 1 0.7831 0.4282 0.6127 1
O O35 1 0.8829 0.9048 0.7245 1
O O36 1 0.8941 0.3355 0.1931 1
O O37 1 0.8972 0.7609 0.4416 1
O O38 1 0.9149 0.7732 0.9881 1
F F39 1 0.1043 0.8294 0.1559 1
F F40 1 0.2271 0.8381 0.5100 1
F F41 1 0.4405 0.4963 0.8235 1
F F42 1 0.5607 0.4973 0.1798 1
F F43 1 0.7746 0.1709 0.4868 1
F F44 1 0.8902 0.1638 0.8450 1
] | 1.368 | 0.3749 |
MP | KNa2AlH6 | data_[K2Na4Al2H12]
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
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5845]
_cell_length_b [5.6634]
_cell_length_c [7.9876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KNa2AlH6]
_chemical_formula_sum '[K2 Na4 Al2 H12]'
_cell_volume [252.6218]
_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 0.2410 0.4811 0.5005 1
Na Na1 2 0.2499 0.5390 0.0002 1
Na Na2 2 0.2529 0.0023 0.2410 1
Al Al3 2 0.2395 0.9995 0.7667 1
H H4 2 0.0092 0.6871 0.2602 1
H H5 2 0.0595 0.7489 0.7308 1
H H6 2 0.1703 0.9714 0.9786 1
H H7 2 0.2901 0.0098 0.5430 1
H H8 2 0.4219 0.2527 0.8004 1
H H9 2 0.4976 0.8184 0.7984 1
] | 2.434 | 0.4994 |
MP | Te7RuI6 | data_[Te14Ru2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.2666]
_cell_length_b [10.4655]
_cell_length_c [11.7275]
_cell_angle_alpha [102.2986]
_cell_angle_beta [103.5892]
_cell_angle_gamma [110.8701]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te7RuI6]
_chemical_formula_sum '[Te14 Ru2 I12]'
_cell_volume [1081.6399]
_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 0.0198 0.3288 0.0245 1
Te Te1 2 0.0746 0.9852 0.2919 1
Te Te2 2 0.0986 0.7509 0.7112 1
Te Te3 2 0.1823 0.2727 0.8695 1
Te Te4 2 0.1978 0.0682 0.0203 1
Te Te5 2 0.2466 0.8807 0.1732 1
Te Te6 2 0.2837 0.3786 0.3277 1
Ru Ru7 2 0.0467 0.1610 0.1607 1
I I8 2 0.1153 0.5801 0.3323 1
I I9 2 0.1790 0.3288 0.5436 1
I I10 2 0.2887 0.0212 0.6854 1
I I11 2 0.3308 0.7446 0.9081 1
I I12 2 0.4148 0.5245 0.1530 1
I I13 2 0.4764 0.2291 0.3848 1
] | 1.001 | 0.3151 |
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