Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | ZrSiPt | data_[Zr4Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1424]
_cell_length_b [6.1424]
_cell_length_c [6.1424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrSiPt]
_chemical_formula_sum '[Zr4 Si4 Pt4]'
_cell_volume [231.7457]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.5000 1
Si Si1 4 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.2500 0.2500 0.7500 1
] | 1.027 | 0.147 | 0.3197 | 0.1243 |
MP | Li7FeO6 | data_[Li21Fe3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.5640]
_cell_length_b [5.5640]
_cell_length_c [13.9301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7FeO6]
_chemical_formula_sum '[Li21 Fe3 O18]'
_cell_volume [373.4717]
_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 9 0.0543 0.3444 0.2285 1
Li Li1 9 0.0621 0.6735 0.4429 1
Li Li2 3 0.0000 0.0000 0.3463 1
Fe Fe3 3 0.0000 0.0000 0.9994 1
O O4 9 0.0032 0.7198 0.9212 1
O O5 9 0.0254 0.3984 0.7470 1
] | 0.327 | 0.054 | 0.1537 | 0.0577 |
MP | CaZrN2 | data_[Ca3Zr3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3314]
_cell_length_b [3.3314]
_cell_length_c [16.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaZrN2]
_chemical_formula_sum '[Ca3 Zr3 N6]'
_cell_volume [162.3704]
_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
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Zr Zr1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.2388 1
] | 0.394 | 0.0 | 0.1748 | 0.0 |
MP | Na6Ca3U2O12 | data_[Na12Ca6U4O24]
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
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7645]
_cell_length_b [20.4650]
_cell_length_c [5.9132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na6Ca3U2O12]
_chemical_formula_sum '[Na12 Ca6 U4 O24]'
_cell_volume [673.3278]
_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 0.0366 0.0000 1
Na Na1 2 0.0000 0.1237 0.5000 1
Na Na2 2 0.0000 0.2881 0.5000 1
Na Na3 2 0.0000 0.7196 0.0000 1
Na Na4 2 0.0000 0.8695 0.0000 1
Na Na5 2 0.0000 0.9570 0.5000 1
Ca Ca6 2 0.0000 0.2094 0.0000 1
Ca Ca7 2 0.0000 0.4577 0.5000 1
Ca Ca8 2 0.0000 0.5436 0.0000 1
U U9 2 0.0000 0.3736 0.0000 1
U U10 2 0.0000 0.6273 0.5000 1
O O11 4 0.1984 0.3814 0.4195 1
O O12 4 0.1988 0.2986 0.9716 1
O O13 4 0.2089 0.5500 0.4853 1
O O14 4 0.2177 0.4525 0.9907 1
O O15 4 0.2184 0.6255 0.9383 1
O O16 4 0.2386 0.6927 0.5172 1
] | 1.835 | 0.028 | 0.4363 | 0.0345 |
MP | Na11(WO3)13 | data_[Na11W13O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8586]
_cell_length_b [8.9262]
_cell_length_c [14.3069]
_cell_angle_alpha [75.3629]
_cell_angle_beta [80.7727]
_cell_angle_gamma [74.9201]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na11(WO3)13]
_chemical_formula_sum '[Na11 W13 O39]'
_cell_volume [814.0677]
_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 0.0767 0.9625 0.3081 1
Na Na1 2 0.1529 0.4235 0.6160 1
Na Na2 2 0.2318 0.8843 0.9227 1
Na Na3 2 0.3841 0.8074 0.5389 1
Na Na4 2 0.4613 0.2706 0.8462 1
Na Na5 1 0.0000 0.5000 0.0000 1
W W6 2 0.0395 0.7269 0.1538 1
W W7 2 0.1130 0.1944 0.4607 1
W W8 2 0.1928 0.6536 0.7698 1
W W9 2 0.2681 0.1170 0.0783 1
W W10 2 0.3474 0.5756 0.3832 1
W W11 2 0.4239 0.0350 0.6918 1
W W12 1 0.5000 0.5000 0.0000 1
O O13 2 0.0370 0.7311 0.6493 1
O O14 2 0.0452 0.2237 0.1486 1
O O15 2 0.0867 0.4562 0.8084 1
O O16 2 0.1226 0.6899 0.4596 1
O O17 2 0.1226 0.1894 0.9622 1
O O18 2 0.1563 0.9272 0.1144 1
O O19 2 0.1913 0.1538 0.7687 1
O O20 2 0.1925 0.6571 0.2725 1
O O21 2 0.2334 0.3910 0.4253 1
O O22 2 0.2636 0.6248 0.0776 1
O O23 2 0.2640 0.1192 0.5739 1
O O24 2 0.2973 0.8513 0.7305 1
O O25 2 0.3459 0.5742 0.8910 1
O O26 2 0.3538 0.0680 0.3846 1
O O27 2 0.3861 0.3011 0.0358 1
O O28 2 0.4244 0.0353 0.1886 1
O O29 2 0.4281 0.5315 0.6878 1
O O30 2 0.4637 0.7638 0.3470 1
O O31 1 0.0000 0.0000 0.5000 1
O O32 1 0.5000 0.0000 0.0000 1
O O33 1 0.5000 0.5000 0.5000 1
] | 1.025 | 0.003 | 0.3194 | 0.0058 |
MP | LiV4OF11 | data_[Li1V4O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.5683]
_cell_length_b [5.2744]
_cell_length_c [7.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiV4OF11]
_chemical_formula_sum '[Li1 V4 O1 F11]'
_cell_volume [219.7323]
_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 0.5000 0.9828 0.0000 1
V V1 2 0.0000 0.9992 0.7464 1
V V2 2 0.4989 0.5080 0.2400 1
O O3 1 0.5000 0.5891 0.0000 1
F F4 2 0.1912 0.7009 0.6951 1
F F5 2 0.1944 0.2932 0.1940 1
F F6 2 0.3091 0.8175 0.2975 1
F F7 2 0.3162 0.1754 0.8145 1
F F8 1 0.0000 0.1164 0.5000 1
F F9 1 0.0000 0.8900 0.0000 1
F F10 1 0.5000 0.4079 0.5000 1
] | 0.74 | 0.071 | 0.2632 | 0.0714 |
MP | BaFe15O23 | data_[Ba6Fe90O138]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9338]
_cell_length_b [5.9338]
_cell_length_c [83.8006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaFe15O23]
_chemical_formula_sum '[Ba6 Fe90 O138]'
_cell_volume [2555.3151]
_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
[
Ba Ba0 6 0.0000 0.0000 0.0990 1
Fe Fe1 18 0.0003 0.5001 0.7258 1
Fe Fe2 18 0.0004 0.5002 0.8048 1
Fe Fe3 9 0.0000 0.5000 0.0000 1
Fe Fe4 6 0.0000 0.0000 0.0223 1
Fe Fe5 6 0.0000 0.0000 0.1750 1
Fe Fe6 6 0.0000 0.0000 0.2181 1
Fe Fe7 6 0.0000 0.0000 0.2513 1
Fe Fe8 6 0.0000 0.0000 0.2963 1
Fe Fe9 6 0.0000 0.0000 0.3623 1
Fe Fe10 6 0.0000 0.0000 0.4329 1
Fe Fe11 3 -0.0000 -0.0000 0.5000 1
O O12 18 0.0012 0.5006 0.5963 1
O O13 18 0.0164 0.5082 0.5402 1
O O14 18 0.0223 0.5112 0.3185 1
O O15 18 0.0319 0.5160 0.0430 1
O O16 18 0.0323 0.5161 0.1522 1
O O17 18 0.0325 0.5163 0.9013 1
O O18 6 0.0000 0.0000 0.0445 1
O O19 6 0.0000 0.0000 0.1516 1
O O20 6 0.0000 0.0000 0.3189 1
O O21 6 0.0000 0.0000 0.4047 1
O O22 6 0.0000 0.0000 0.4590 1
] | 0.753 | 0.216 | 0.266 | 0.165 |
MP | Li4Cu5F17 | data_[Li8Cu10F34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4531]
_cell_length_b [9.4975]
_cell_length_c [11.3778]
_cell_angle_alpha [103.3880]
_cell_angle_beta [94.9376]
_cell_angle_gamma [109.5086]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Cu5F17]
_chemical_formula_sum '[Li8 Cu10 F34]'
_cell_volume [629.1908]
_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 0.0774 0.2797 0.5516 1
Li Li1 2 0.2090 0.4175 0.3247 1
Li Li2 2 0.2564 0.2350 0.9681 1
Li Li3 2 0.3142 0.0685 0.6432 1
Cu Cu4 2 0.1912 0.7148 0.1943 1
Cu Cu5 2 0.2267 0.0417 0.3438 1
Cu Cu6 2 0.2475 0.5494 0.8401 1
Cu Cu7 2 0.2792 0.8739 0.9853 1
Cu Cu8 2 0.3349 0.6856 0.6207 1
F F9 2 0.0206 0.1674 0.0550 1
F F10 2 0.0330 0.6660 0.5844 1
F F11 2 0.0693 0.9992 0.7197 1
F F12 2 0.0782 0.5049 0.2137 1
F F13 2 0.1321 0.3389 0.8593 1
F F14 2 0.1581 0.8368 0.3708 1
F F15 2 0.2083 0.1304 0.5098 1
F F16 2 0.2163 0.6608 0.0085 1
F F17 2 0.2586 0.9288 0.1781 1
F F18 2 0.2681 0.4848 0.6572 1
F F19 2 0.3098 0.7501 0.8012 1
F F20 2 0.3402 0.2552 0.3217 1
F F21 2 0.3553 0.6036 0.4571 1
F F22 2 0.4012 0.0828 0.9658 1
F F23 2 0.4435 0.9029 0.6103 1
F F24 2 0.4543 0.4060 0.1036 1
F F25 2 0.4908 0.7540 0.2393 1
] | 0.045 | 0.05 | 0.0347 | 0.0544 |
MP | Cs2FeNi(CN)6 | data_[Cs8Fe4Ni4C24N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2646]
_cell_length_b [10.2646]
_cell_length_c [10.2646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2FeNi(CN)6]
_chemical_formula_sum '[Cs8 Fe4 Ni4 C24 N24]'
_cell_volume [1081.5122]
_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
Fe Fe1 4 0.0000 0.0000 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
C C3 24 0.0000 0.0000 0.1840 1
N N4 24 0.0000 0.0000 0.2990 1
] | 1.375 | 0.028 | 0.3759 | 0.0345 |
MP | NaCrO2 | data_[Na1Cr1O2]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4078]
_cell_length_b [4.4078]
_cell_length_c [7.7004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [NaCrO2]
_chemical_formula_sum '[Na1 Cr1 O2]'
_cell_volume [129.5670]
_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 0.0000 0.0000 0.0000 1
Cr Cr1 1 0.0000 0.0000 0.5000 1
O O2 2 0.0000 0.0000 0.2770 1
] | 0.705 | 1.119 | 0.2554 | 0.4842 |
MP | Cs7Cd3Br13 | data_[Cs28Cd12Br52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [18.4921]
_cell_length_b [18.4921]
_cell_length_c [11.4093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs7Cd3Br13]
_chemical_formula_sum '[Cs28 Cd12 Br52]'
_cell_volume [3901.5087]
_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 16 0.0000 0.1999 0.2500 1
Cs Cs1 8 0.2104 0.2896 0.0000 1
Cs Cs2 4 0.0000 0.5000 0.2500 1
Cd Cd3 8 0.1271 0.3729 0.5000 1
Cd Cd4 4 0.0000 0.0000 0.0000 1
Br Br5 16 0.0115 0.3437 0.0000 1
Br Br6 16 0.1080 0.1098 0.0000 1
Br Br7 16 0.1763 0.3237 0.3013 1
Br Br8 4 0.0000 0.0000 0.2500 1
] | 2.816 | 0.004 | 0.5333 | 0.0073 |
MP | CaNdCrO4 | data_[Ca2Nd2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8728]
_cell_length_b [3.8728]
_cell_length_c [12.0570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaNdCrO4]
_chemical_formula_sum '[Ca2 Nd2 Cr2 O8]'
_cell_volume [180.8427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.6422 1
Nd Nd1 2 0.0000 0.0000 0.3596 1
Cr Cr2 2 0.0000 0.0000 0.0049 1
O O3 4 0.0000 0.5000 0.4958 1
O O4 2 0.0000 0.0000 0.1715 1
O O5 2 0.0000 0.0000 0.8301 1
] | 2.145 | 0.062 | 0.4707 | 0.0643 |
MP | Zn(FeO2)2 | data_[Zn10Fe20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9859]
_cell_length_b [6.0161]
_cell_length_c [24.7834]
_cell_angle_alpha [83.5465]
_cell_angle_beta [83.2451]
_cell_angle_gamma [60.2469]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn(FeO2)2]
_chemical_formula_sum '[Zn10 Fe20 O40]'
_cell_volume [767.9384]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.1820 0.6696 0.9778 1
Zn Zn1 1 0.2013 0.1972 0.9008 1
Zn Zn2 1 0.2978 0.8010 0.0998 1
Zn Zn3 1 0.4004 0.4013 0.2989 1
Zn Zn4 1 0.5820 0.0689 0.7761 1
Zn Zn5 1 0.6017 0.5991 0.7007 1
Zn Zn6 1 0.8024 0.8002 0.1002 1
Zn Zn7 1 0.8993 0.4002 0.2990 1
Zn Zn8 1 0.9826 0.4729 0.5761 1
Zn Zn9 1 0.9994 0.0018 0.4995 1
Fe Fe10 1 0.0163 0.5332 0.4219 1
Fe Fe11 1 0.0979 0.1040 0.7011 1
Fe Fe12 1 0.0982 0.5984 0.7004 1
Fe Fe13 1 0.0986 0.6015 0.2012 1
Fe Fe14 1 0.2159 0.7272 0.8247 1
Fe Fe15 1 0.2956 0.3071 0.1014 1
Fe Fe16 1 0.2981 0.8009 0.5988 1
Fe Fe17 1 0.3819 0.8639 0.3740 1
Fe Fe18 1 0.4197 0.9367 0.2233 1
Fe Fe19 1 0.4970 0.0003 0.5000 1
Fe Fe20 1 0.4975 0.0056 0.0002 1
Fe Fe21 1 0.4992 0.5009 0.4993 1
Fe Fe22 1 0.6180 0.1282 0.6248 1
Fe Fe23 1 0.6946 0.7055 0.9012 1
Fe Fe24 1 0.6973 0.1968 0.9005 1
Fe Fe25 1 0.7019 0.1947 0.3984 1
Fe Fe26 1 0.7801 0.2620 0.1772 1
Fe Fe27 1 0.8174 0.3380 0.0247 1
Fe Fe28 1 0.9001 0.4017 0.7987 1
Fe Fe29 1 0.9001 0.9000 0.2993 1
O O30 1 0.0298 0.0448 0.3500 1
O O31 1 0.0328 0.5448 0.8506 1
O O32 1 0.0340 0.0686 0.8494 1
O O33 1 0.0402 0.5724 0.3451 1
O O34 1 0.1496 0.6439 0.0576 1
O O35 1 0.1623 0.1594 0.0514 1
O O36 1 0.1731 0.6570 0.5468 1
O O37 1 0.1734 0.1231 0.5480 1
O O38 1 0.2251 0.7541 0.2509 1
O O39 1 0.2309 0.2571 0.7483 1
O O40 1 0.2365 0.2778 0.2485 1
O O41 1 0.2378 0.7523 0.7451 1
O O42 1 0.3613 0.8413 0.4524 1
O O43 1 0.3717 0.3357 0.4487 1
O O44 1 0.3723 0.8564 0.9500 1
O O45 1 0.3749 0.3227 0.9494 1
O O46 1 0.4272 0.4478 0.1535 1
O O47 1 0.4346 0.9450 0.6497 1
O O48 1 0.4373 0.4713 0.6486 1
O O49 1 0.4487 0.9535 0.1468 1
O O50 1 0.5606 0.0388 0.8561 1
O O51 1 0.5628 0.5190 0.3525 1
O O52 1 0.5650 0.5401 0.8509 1
O O53 1 0.5736 0.0464 0.3493 1
O O54 1 0.6276 0.1592 0.0527 1
O O55 1 0.6296 0.6628 0.5463 1
O O56 1 0.6403 0.6744 0.0493 1
O O57 1 0.6407 0.1586 0.5452 1
O O58 1 0.7590 0.2260 0.2557 1
O O59 1 0.7707 0.7534 0.2505 1
O O60 1 0.7708 0.7209 0.7495 1
O O61 1 0.7725 0.2541 0.7484 1
O O62 1 0.8285 0.8648 0.9484 1
O O63 1 0.8299 0.8768 0.4482 1
O O64 1 0.8334 0.3424 0.4472 1
O O65 1 0.8423 0.3577 0.9455 1
O O66 1 0.9619 0.9214 0.1546 1
O O67 1 0.9659 0.9454 0.6497 1
O O68 1 0.9664 0.4428 0.6563 1
O O69 1 0.9711 0.4467 0.1531 1
] | 0.673 | 0.089 | 0.2481 | 0.0849 |
MP | HgH2SeO5 | data_[Hg4H8Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [8.0793]
_cell_length_b [7.7917]
_cell_length_c [8.6145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgH2SeO5]
_chemical_formula_sum '[Hg4 H8 Se4 O20]'
_cell_volume [462.4673]
_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
[
Hg Hg0 4 0.2076 0.2322 0.2572 1
H H1 4 0.2076 0.5218 0.0196 1
H H2 4 0.4161 0.0653 0.6217 1
Se Se3 4 0.2641 0.6141 0.5158 1
O O4 4 0.1141 0.7260 0.0008 1
O O5 4 0.1178 0.0160 0.8408 1
O O6 4 0.2744 0.0923 0.5433 1
O O7 4 0.3505 0.5076 0.7157 1
O O8 4 0.4494 0.6950 0.5081 1
] | 1.49 | 0.0 | 0.3923 | 0.0 |
MP | K4Ba2SnSb4 | data_[K16Ba8Sn4Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.3506]
_cell_length_b [19.4417]
_cell_length_c [8.3839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K4Ba2SnSb4]
_chemical_formula_sum '[K16 Ba8 Sn4 Sb16]'
_cell_volume [1849.6823]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0029 0.1457 0.6868 1
K K1 4 0.2149 0.0727 0.1808 1
K K2 4 0.2817 0.2390 0.8776 1
K K3 4 0.2849 0.4253 0.6926 1
Ba Ba4 4 0.2166 0.2604 0.3765 1
Ba Ba5 4 0.4977 0.0219 0.8760 1
Sn Sn6 4 0.0024 0.3329 0.9983 1
Sb Sb7 4 0.2073 0.4056 0.1139 1
Sb Sb8 4 0.2933 0.0956 0.5956 1
Sb Sb9 4 0.4982 0.3063 0.6035 1
Sb Sb10 4 0.4999 0.1632 0.1527 1
] | 0.392 | 0.0 | 0.1742 | 0.0 |
MP | Cs3Mo2Br9 | data_[Cs6Mo4Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.9124]
_cell_length_b [7.9124]
_cell_length_c [19.0748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Mo2Br9]
_chemical_formula_sum '[Cs6 Mo4 Br18]'
_cell_volume [1034.2184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.4306 1
Cs Cs1 2 0.0000 0.0000 0.2500 1
Mo Mo2 4 0.3333 0.6667 0.6748 1
Br Br3 12 0.1797 0.3594 0.5961 1
Br Br4 6 0.0115 0.5058 0.7500 1
] | 1.022 | 0.012 | 0.3188 | 0.0176 |
MP | LiYSe2 | data_[Li4Y4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.6993]
_cell_length_b [5.6993]
_cell_length_c [11.5916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiYSe2]
_chemical_formula_sum '[Li4 Y4 Se8]'
_cell_volume [376.5154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Y Y1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.0000 0.0000 0.2468 1
] | 1.66 | 0.015 | 0.4148 | 0.021 |
MP | Cs2NbF6 | data_[Cs2Nb1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.5293]
_cell_length_b [6.5293]
_cell_length_c [5.0299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs2NbF6]
_chemical_formula_sum '[Cs2 Nb1 F6]'
_cell_volume [185.7024]
_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 0.6974 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1530 0.3060 0.2079 1
] | 0.248 | 0.0 | 0.1264 | 0.0 |
MP | TiFe2O5 | data_[Ti4Fe8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7952]
_cell_length_b [9.9605]
_cell_length_c [10.0279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TiFe2O5]
_chemical_formula_sum '[Ti4 Fe8 O20]'
_cell_volume [379.0759]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.3187 0.7500 1
Fe Fe1 8 0.0000 0.3593 0.0604 1
O O2 8 0.0000 0.1940 0.5786 1
O O3 8 0.0000 0.4530 0.6198 1
O O4 4 0.0000 0.2459 0.2500 1
] | 1.845 | 0.043 | 0.4375 | 0.0483 |
MP | TlSb(PSe3)2 | data_[Tl2Sb2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.0400]
_cell_length_b [8.0871]
_cell_length_c [10.1971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [TlSb(PSe3)2]
_chemical_formula_sum '[Tl2 Sb2 P4 Se12]'
_cell_volume [580.4541]
_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 2 0.1871 0.2802 0.0035 1
Sb Sb1 2 0.3155 0.9961 0.4830 1
P P2 2 0.1964 0.5765 0.3230 1
P P3 2 0.2987 0.7879 0.1940 1
Se Se4 2 0.0717 0.9811 0.7582 1
Se Se5 2 0.0875 0.9840 0.2287 1
Se Se6 2 0.1572 0.6971 0.5219 1
Se Se7 2 0.3354 0.6982 0.9984 1
Se Se8 2 0.4209 0.3813 0.3247 1
Se Se9 2 0.4390 0.3690 0.6941 1
] | 1.553 | 0.0 | 0.4008 | 0.0 |
MP | RbAlH4 | data_[Rb4Al4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4864]
_cell_length_b [5.9274]
_cell_length_c [7.6985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbAlH4]
_chemical_formula_sum '[Rb4 Al4 H16]'
_cell_volume [432.8802]
_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 0.1817 0.2500 0.6597 1
Al Al1 4 0.0616 0.2500 0.1864 1
H H2 8 0.0799 0.0268 0.3104 1
H H3 4 0.0960 0.7500 0.8978 1
H H4 4 0.1864 0.2500 0.0410 1
] | 5.141 | 0.0 | 0.6801 | 0.0 |
MP | HoVO4 | data_[Ho4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.0814]
_cell_length_b [5.0814]
_cell_length_c [11.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [HoVO4]
_chemical_formula_sum '[Ho4 V4 O16]'
_cell_volume [289.3806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.5000 1
V V1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1501 0.2556 0.9191 1
] | 2.748 | 0.037 | 0.5275 | 0.0429 |
MP | CaLaFeSbO6 | data_[Ca2La2Fe2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6219]
_cell_length_b [5.7708]
_cell_length_c [8.0269]
_cell_angle_alpha [90.0936]
_cell_angle_beta [90.2794]
_cell_angle_gamma [91.1977]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaLaFeSbO6]
_chemical_formula_sum '[Ca2 La2 Fe2 Sb2 O12]'
_cell_volume [260.3535]
_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 1 0.4900 0.5546 0.2521 1
Ca Ca1 1 0.9798 0.9445 0.7500 1
La La2 1 0.0186 0.0510 0.2495 1
La La3 1 0.5076 0.4503 0.7481 1
Fe Fe4 1 0.0008 0.4997 0.0009 1
Fe Fe5 1 0.5005 0.9997 0.5005 1
Sb Sb6 1 0.5013 0.9974 0.9992 1
Sb Sb7 1 0.9989 0.5026 0.4989 1
O O8 1 0.0934 0.5345 0.7405 1
O O9 1 0.1950 0.7912 0.4496 1
O O10 1 0.2138 0.7966 0.0530 1
O O11 1 0.2869 0.3116 0.4498 1
O O12 1 0.3142 0.2819 0.0572 1
O O13 1 0.3939 0.0310 0.7602 1
O O14 1 0.6006 0.9636 0.2401 1
O O15 1 0.6920 0.7174 0.9434 1
O O16 1 0.7146 0.6950 0.5492 1
O O17 1 0.7917 0.1966 0.9468 1
O O18 1 0.8075 0.2100 0.5520 1
O O19 1 0.8987 0.4708 0.2592 1
] | 2.255 | 0.0 | 0.482 | 0.0 |
MP | SrZrO3 | data_[Sr1Zr1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1976]
_cell_length_b [4.1976]
_cell_length_c [4.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrZrO3]
_chemical_formula_sum '[Sr1 Zr1 O3]'
_cell_volume [73.9607]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 3.214 | 0.055 | 0.5647 | 0.0585 |
MP | MnF4 | data_[Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5547]
_cell_length_b [4.7422]
_cell_length_c [5.3384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnF4]
_chemical_formula_sum '[Mn2 F8]'
_cell_volume [125.7905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1337 0.7227 0.8335 1
F F2 4 0.3130 0.1735 0.1310 1
] | 0.197 | 0.061 | 0.107 | 0.0635 |
MP | SiS | data_[Si4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [6.6429]
_cell_length_b [23.9983]
_cell_length_c [3.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [SiS]
_chemical_formula_sum '[Si4 S4]'
_cell_volume [635.3513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2500 0.0273 0.7500 1
S S1 4 0.0000 0.0848 0.7047 1
] | 0.478 | 0.087 | 0.199 | 0.0835 |
MP | Li4Mn3V2Fe3O16 | data_[Li4Mn3V2Fe3O16]
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
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8917]
_cell_length_b [5.9050]
_cell_length_c [9.5149]
_cell_angle_alpha [90.8618]
_cell_angle_beta [90.0186]
_cell_angle_gamma [119.2602]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn3V2Fe3O16]
_chemical_formula_sum '[Li4 Mn3 V2 Fe3 O16]'
_cell_volume [288.7471]
_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 0.0011 0.9919 0.5060 1
Li Li1 1 0.0036 0.9967 0.0058 1
Li Li2 1 0.3347 0.6794 0.1026 1
Li Li3 1 0.6625 0.3377 0.6022 1
Mn Mn4 1 0.1722 0.8284 0.7863 1
Mn Mn5 1 0.3372 0.1734 0.2872 1
Mn Mn6 1 0.8265 0.6562 0.2843 1
V V7 1 0.3288 0.6625 0.5111 1
V V8 1 0.6723 0.3353 0.0119 1
Fe Fe9 1 0.1707 0.3389 0.7866 1
Fe Fe10 1 0.6619 0.8294 0.7859 1
Fe Fe11 1 0.8280 0.1655 0.2872 1
O O12 1 0.0003 0.9862 0.1946 1
O O13 1 0.0042 0.9927 0.6939 1
O O14 1 0.0369 0.5279 0.6608 1
O O15 1 0.1520 0.7979 0.4083 1
O O16 1 0.1661 0.3233 0.4052 1
O O17 1 0.3327 0.6740 0.8952 1
O O18 1 0.3367 0.1634 0.9030 1
O O19 1 0.4673 0.9602 0.6585 1
O O20 1 0.4727 0.5227 0.6492 1
O O21 1 0.5165 0.0527 0.1545 1
O O22 1 0.5465 0.5119 0.1499 1
O O23 1 0.6648 0.3445 0.3917 1
O O24 1 0.6668 0.8260 0.4020 1
O O25 1 0.8335 0.1726 0.9075 1
O O26 1 0.8425 0.6637 0.9003 1
O O27 1 0.9613 0.4855 0.1605 1
] | 0.839 | 0.074 | 0.284 | 0.0737 |
MP | MnH11C5NO6 | data_[Mn4H44C20N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.3430]
_cell_length_b [8.3389]
_cell_length_c [8.8306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MnH11C5NO6]
_chemical_formula_sum '[Mn4 H44 C20 N4 O24]'
_cell_volume [907.0268]
_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
[
Mn Mn0 4 0.4254 0.2530 0.1047 1
H H1 4 0.0412 0.2233 0.0661 1
H H2 4 0.0613 0.2470 0.3551 1
H H3 4 0.1102 0.0697 0.3246 1
H H4 4 0.1278 0.3863 0.1908 1
H H5 4 0.1743 0.3434 0.8505 1
H H6 4 0.1872 0.2029 0.1751 1
H H7 4 0.2255 0.1772 0.6158 1
H H8 4 0.2385 0.3597 0.5193 1
H H9 4 0.2934 0.1775 0.4927 1
H H10 4 0.3941 0.0452 0.3711 1
H H11 4 0.4092 0.4316 0.7755 1
C C12 4 0.1193 0.2557 0.1809 1
C C13 4 0.1771 0.2108 0.8550 1
C C14 4 0.2274 0.2294 0.5043 1
C C15 4 0.3892 0.4758 0.3442 1
C C16 4 0.4499 0.0272 0.8477 1
N N17 4 0.1231 0.1946 0.3411 1
O O18 4 0.0861 0.1368 0.7705 1
O O19 4 0.2683 0.1422 0.9414 1
O O20 4 0.3785 0.4797 0.9723 1
O O21 4 0.3786 0.3328 0.2878 1
O O22 4 0.4785 0.1639 0.9248 1
O O23 4 0.4817 0.0290 0.2485 1
] | 2.927 | 0.132 | 0.5424 | 0.1146 |
MP | Li3VCr3O8 | data_[Li6V2Cr6O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1930]
_cell_length_b [7.8417]
_cell_length_c [7.8678]
_cell_angle_alpha [94.3796]
_cell_angle_beta [109.1452]
_cell_angle_gamma [96.0709]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VCr3O8]
_chemical_formula_sum '[Li6 V2 Cr6 O16]'
_cell_volume [298.8633]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0033 0.9989 0.0022 1
Li Li1 1 0.1269 0.3774 0.1224 1
Li Li2 1 0.2468 0.7509 0.2431 1
Li Li3 1 0.4933 0.4879 0.4976 1
Li Li4 1 0.6250 0.8736 0.6299 1
Li Li5 1 0.7458 0.2561 0.7521 1
V V6 1 0.0564 0.6837 0.5707 1
V V7 1 0.8053 0.9404 0.3128 1
Cr Cr8 1 0.1975 0.0634 0.6848 1
Cr Cr9 1 0.3137 0.4398 0.8154 1
Cr Cr10 1 0.4415 0.8120 0.9383 1
Cr Cr11 1 0.5541 0.1882 0.0629 1
Cr Cr12 1 0.6948 0.5631 0.1858 1
Cr Cr13 1 0.9401 0.3106 0.4323 1
O O14 1 0.0604 0.8473 0.7742 1
O O15 1 0.0781 0.5315 0.3517 1
O O16 1 0.1714 0.2200 0.8969 1
O O17 1 0.1846 0.8863 0.4748 1
O O18 1 0.3207 0.2851 0.6036 1
O O19 1 0.3210 0.5978 0.0324 1
O O20 1 0.4307 0.6583 0.7178 1
O O21 1 0.4329 0.9659 0.1519 1
O O22 1 0.5616 0.3531 0.2739 1
O O23 1 0.5741 0.0298 0.8477 1
O O24 1 0.6799 0.7234 0.4056 1
O O25 1 0.6894 0.3996 0.9741 1
O O26 1 0.8135 0.0872 0.5212 1
O O27 1 0.8327 0.7949 0.1152 1
O O28 1 0.9242 0.4737 0.6405 1
O O29 1 0.9303 0.1502 0.2182 1
] | 1.514 | 0.039 | 0.3956 | 0.0447 |
MP | FeP4O11 | data_[Fe4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [9.3153]
_cell_length_b [9.3646]
_cell_length_c [10.8246]
_cell_angle_alpha [109.0884]
_cell_angle_beta [108.2285]
_cell_angle_gamma [90.7744]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeP4O11]
_chemical_formula_sum '[Fe4 P16 O44]'
_cell_volume [840.4901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2278 0.7697 0.5010 1
Fe Fe1 2 0.2559 0.2789 0.0204 1
P P2 2 0.0897 0.9461 0.7536 1
P P3 2 0.0964 0.7273 0.9112 1
P P4 2 0.0977 0.4043 0.7597 1
P P5 2 0.2367 0.0761 0.3883 1
P P6 2 0.2629 0.4144 0.5573 1
P P7 2 0.4146 0.6094 0.2848 1
P P8 2 0.4317 0.7498 0.0736 1
P P9 2 0.4403 0.0875 0.2282 1
O O10 2 0.0303 0.2630 0.0342 1
O O11 2 0.0537 0.6900 0.3060 1
O O12 2 0.0817 0.8333 0.6163 1
O O13 2 0.0828 0.5852 0.7774 1
O O14 2 0.0876 0.0287 0.2545 1
O O15 2 0.1354 0.8663 0.8723 1
O O16 2 0.1832 0.3601 0.6445 1
O O17 2 0.1877 0.0953 0.8200 1
O O18 2 0.1969 0.5310 0.5008 1
O O19 2 0.2068 0.4083 0.8951 1
O O20 2 0.2383 0.0129 0.4967 1
O O21 2 0.2500 0.7293 0.0320 1
O O22 2 0.2611 0.2590 0.4368 1
O O23 2 0.2937 0.4805 0.1916 1
O O24 2 0.3153 0.1372 0.1328 1
O O25 2 0.3676 0.0275 0.3257 1
O O26 2 0.3896 0.7357 0.3996 1
O O27 2 0.4125 0.8140 0.6861 1
O O28 2 0.4355 0.4656 0.6506 1
O O29 2 0.4820 0.9265 0.1401 1
O O30 2 0.4848 0.6874 0.1966 1
O O31 2 0.4942 0.6815 0.9608 1
] | 4.329 | 0.137 | 0.6372 | 0.1179 |
MP | Li3V2(O2F)2 | data_[Li9V6O12F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9371]
_cell_length_b [7.8713]
_cell_length_c [7.9085]
_cell_angle_alpha [85.9991]
_cell_angle_beta [68.7046]
_cell_angle_gamma [79.7268]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V2(O2F)2]
_chemical_formula_sum '[Li9 V6 O12 F6]'
_cell_volume [338.8276]
_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 0.1353 0.2120 0.6277 1
Li Li1 1 0.2020 0.4505 0.3724 1
Li Li2 1 0.3734 0.7756 0.3928 1
Li Li3 1 0.5375 0.0859 0.3678 1
Li Li4 1 0.6332 0.2133 0.6325 1
Li Li5 1 0.7130 0.4336 0.3606 1
Li Li6 1 0.7724 0.5782 0.6401 1
Li Li7 1 0.8641 0.7984 0.3623 1
Li Li8 1 0.9561 0.8989 0.6362 1
V V9 1 0.1697 0.3347 0.9971 1
V V10 1 0.3390 0.6632 0.9881 1
V V11 1 0.4934 0.0004 0.0021 1
V V12 1 0.6699 0.3321 0.9981 1
V V13 1 0.8301 0.6646 0.0015 1
V V14 1 0.9967 0.0050 0.0026 1
O O15 1 0.0441 0.5425 0.1441 1
O O16 1 0.0986 0.7768 0.8706 1
O O17 1 0.2241 0.8878 0.1328 1
O O18 1 0.2948 0.1284 0.8542 1
O O19 1 0.3773 0.2201 0.1378 1
O O20 1 0.4644 0.4407 0.8543 1
O O21 1 0.5472 0.5622 0.1442 1
O O22 1 0.6383 0.7777 0.8557 1
O O23 1 0.6940 0.8898 0.1495 1
O O24 1 0.7847 0.1002 0.8541 1
O O25 1 0.8783 0.2270 0.1398 1
O O26 1 0.9595 0.4473 0.8595 1
F F27 1 0.0728 0.6790 0.4876 1
F F28 1 0.2463 0.9959 0.5056 1
F F29 1 0.4301 0.3135 0.4800 1
F F30 1 0.6212 0.6556 0.4680 1
F F31 1 0.7507 0.0026 0.4999 1
F F32 1 0.9064 0.3510 0.5212 1
] | 0.97 | 0.069 | 0.3094 | 0.0698 |
MP | Rb2PaF7 | data_[Rb8Pa4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pa 1.5000 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.3607]
_cell_length_b [7.0750]
_cell_length_c [8.3153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2PaF7]
_chemical_formula_sum '[Rb8 Pa4 F28]'
_cell_volume [695.3338]
_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 8 0.1716 0.4905 0.6122 1
Pa Pa1 4 0.0000 0.0248 0.7500 1
F F2 8 0.0722 0.8726 0.0789 1
F F3 8 0.1092 0.2139 0.2899 1
F F4 8 0.1700 0.1162 0.9838 1
F F5 4 0.0000 0.3395 0.7500 1
] | 3.97 | 0.0 | 0.6159 | 0.0 |
MP | LiFeSnO4 | data_[Li4Fe4Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [6.1334]
_cell_length_b [6.1334]
_cell_length_c [8.5795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiFeSnO4]
_chemical_formula_sum '[Li4 Fe4 Sn4 O16]'
_cell_volume [322.7527]
_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 0.2272 0.0000 1
Fe Fe1 4 0.2348 0.5000 0.2500 1
Sn Sn2 4 0.2550 0.2550 0.6250 1
O O3 8 0.0167 0.2611 0.2522 1
O O4 8 0.2623 0.4804 0.0125 1
] | 1.352 | 0.073 | 0.3725 | 0.0729 |
MP | Sb6Pb6S17 | data_[Sb12Pb12S34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [15.6455]
_cell_length_b [23.3740]
_cell_length_c [3.9917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Sb6Pb6S17]
_chemical_formula_sum '[Sb12 Pb12 S34]'
_cell_volume [1459.7526]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0578 0.7420 0.4881 1
Sb Sb1 4 0.0654 0.4301 0.4741 1
Sb Sb2 4 0.1757 0.6019 0.5012 1
Pb Pb3 4 0.0795 0.1253 0.0014 1
Pb Pb4 4 0.1787 0.2959 0.9959 1
Pb Pb5 4 0.2016 0.9623 0.0021 1
S S6 4 0.0199 0.3508 0.0085 1
S S7 4 0.0446 0.9312 0.4971 1
S S8 4 0.0905 0.2214 0.4966 1
S S9 4 0.0987 0.8082 0.0027 1
S S10 4 0.1236 0.5036 0.0063 1
S S11 4 0.1860 0.0533 0.4945 1
S S12 4 0.2090 0.3858 0.5005 1
S S13 4 0.2256 0.6653 0.0042 1
S S14 2 0.0000 0.0000 0.7769 1
] | 0.781 | 0.008 | 0.272 | 0.0128 |
MP | Li4B2O5 | data_[Li8B4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8790]
_cell_length_b [7.0213]
_cell_length_c [7.0650]
_cell_angle_alpha [60.4746]
_cell_angle_beta [70.1735]
_cell_angle_gamma [75.0392]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4B2O5]
_chemical_formula_sum '[Li8 B4 O10]'
_cell_volume [196.8843]
_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 0.0270 0.5755 0.7950 1
Li Li1 2 0.0293 0.0306 0.3064 1
Li Li2 2 0.2100 0.6634 0.3439 1
Li Li3 2 0.4969 0.3100 0.0278 1
B B4 2 0.1115 0.1427 0.9186 1
B B5 2 0.4511 0.2756 0.4695 1
O O6 2 0.1296 0.2764 0.0097 1
O O7 2 0.2073 0.9018 0.0374 1
O O8 2 0.2125 0.2493 0.6610 1
O O9 2 0.2646 0.8046 0.5149 1
O O10 2 0.3734 0.4077 0.2671 1
] | 4.918 | 0.074 | 0.669 | 0.0737 |
MP | Tl2ZnI4 | data_[Tl4Zn2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.9585]
_cell_length_b [8.2765]
_cell_length_c [9.6129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Tl2ZnI4]
_chemical_formula_sum '[Tl4 Zn2 I8]'
_cell_volume [602.4349]
_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 2 0.2318 0.5189 0.0542 1
Tl Tl1 2 0.2514 0.5353 0.5658 1
Zn Zn2 2 0.2187 0.9731 0.7991 1
I I3 2 0.0235 0.2400 0.2693 1
I I4 2 0.0287 0.2405 0.7472 1
I I5 2 0.4072 0.9363 0.0758 1
I I6 2 0.4187 0.9433 0.6256 1
] | 2.937 | 0.0 | 0.5432 | 0.0 |
MP | BaTbCuTe3 | data_[Ba4Tb4Cu4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4549]
_cell_length_b [14.9375]
_cell_length_c [11.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaTbCuTe3]
_chemical_formula_sum '[Ba4 Tb4 Cu4 Te12]'
_cell_volume [763.2169]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2497 0.2500 1
Tb Tb1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4671 0.7500 1
Te Te3 8 0.0000 0.3627 0.5613 1
Te Te4 4 0.0000 0.0700 0.7500 1
] | 0.531 | 0.0 | 0.2133 | 0.0 |
MP | CoBi2SO7 | data_[Co8Bi16S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4761]
_cell_length_b [14.5023]
_cell_length_c [16.0130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CoBi2SO7]
_chemical_formula_sum '[Co8 Bi16 S8 O56]'
_cell_volume [1271.6970]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.2271 0.0175 0.1736 1
Bi Bi1 8 0.2243 0.6175 0.8427 1
Bi Bi2 8 0.2490 0.5843 0.4807 1
S S3 8 0.2050 0.7055 0.1113 1
O O4 8 0.0178 0.0191 0.5834 1
O O5 8 0.0254 0.0453 0.7508 1
O O6 8 0.0282 0.1751 0.3504 1
O O7 8 0.0285 0.0288 0.9204 1
O O8 8 0.0891 0.1475 0.1467 1
O O9 8 0.1975 0.6929 0.0187 1
O O10 8 0.2476 0.1952 0.6321 1
] | 2.245 | 0.0 | 0.481 | 0.0 |
MP | CoTe(PbO3)2 | data_[Co3Te3Pb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.7753]
_cell_length_b [5.7753]
_cell_length_c [13.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoTe(PbO3)2]
_chemical_formula_sum '[Co3 Te3 Pb6 O18]'
_cell_volume [400.6403]
_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
[
Co Co0 3 -0.0000 0.0000 0.0000 1
Te Te1 3 0.0000 0.0000 0.5000 1
Pb Pb2 6 0.0000 0.0000 0.2525 1
O O3 18 0.0191 0.4568 0.2486 1
] | 1.793 | 0.041 | 0.4313 | 0.0465 |
MP | K6CdTe4 | data_[K12Cd2Te8]
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
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [11.1585]
_cell_length_b [11.1585]
_cell_length_c [8.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6CdTe4]
_chemical_formula_sum '[K12 Cd2 Te8]'
_cell_volume [918.7648]
_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 6 0.0515 0.5257 0.9756 1
K K1 6 0.1496 0.8504 0.2979 1
Cd Cd2 2 0.3333 0.6667 0.5950 1
Te Te3 6 0.1903 0.8097 0.6994 1
Te Te4 2 0.3333 0.6667 0.2519 1
] | 1.661 | 0.0 | 0.415 | 0.0 |
MP | Ba4Na(BN2)3 | data_[Ba8Na2B6N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
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 [7.9913]
_cell_length_b [7.9913]
_cell_length_c [7.9913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ba4Na(BN2)3]
_chemical_formula_sum '[Ba8 Na2 B6 N12]'
_cell_volume [510.3368]
_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 8 0.2500 0.2500 0.2500 1
Na Na1 2 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.5000 1
N N3 12 0.0000 0.0000 0.3303 1
] | 2.044 | 0.0 | 0.46 | 0.0 |
MP | NaTiPO5 | data_[Na4Ti4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
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 [6.7261]
_cell_length_b [8.5828]
_cell_length_c [7.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaTiPO5]
_chemical_formula_sum '[Na4 Ti4 P4 O20]'
_cell_volume [376.0440]
_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 0.2495 0.5790 0.2725 1
Ti Ti1 4 0.2485 0.2427 0.5169 1
P P2 4 0.2504 0.5706 0.7506 1
O O3 4 0.0695 0.6820 0.6042 1
O O4 4 0.1590 0.0313 0.3751 1
O O5 4 0.2477 0.1824 0.7480 1
O O6 4 0.3373 0.0333 0.1234 1
O O7 4 0.4365 0.6783 0.8992 1
] | 3.048 | 0.001 | 0.552 | 0.0024 |
MP | Li2P2WO8 | data_[Li2P2W1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [4.9058]
_cell_length_b [4.9058]
_cell_length_c [7.7374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Li2P2WO8]
_chemical_formula_sum '[Li2 P2 W1 O8]'
_cell_volume [161.2642]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.1658 1
P P1 2 0.3333 0.6667 0.7315 1
W W2 1 0.0000 0.0000 0.5000 1
O O3 6 0.0415 0.6824 0.6615 1
O O4 2 0.3333 0.6667 0.9248 1
] | 3.253 | 0.036 | 0.5675 | 0.042 |
MP | K4CdP2 | data_[K12Cd3P6]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7251]
_cell_length_b [5.7251]
_cell_length_c [27.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4CdP2]
_chemical_formula_sum '[K12 Cd3 P6]'
_cell_volume [776.1073]
_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 6 0.0000 0.0000 0.1074 1
K K1 6 0.0000 0.0000 0.2921 1
Cd Cd2 3 -0.0000 -0.0000 0.5000 1
P P3 6 0.0000 0.0000 0.4114 1
] | 0.825 | 0.0 | 0.2811 | 0.0 |
MP | Sr2TiO4 | data_[Sr4Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9277]
_cell_length_b [3.9277]
_cell_length_c [12.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2TiO4]
_chemical_formula_sum '[Sr4 Ti2 O8]'
_cell_volume [195.6592]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3547 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1582 1
O O3 4 0.0000 0.5000 0.0000 1
] | 1.914 | 0.0 | 0.4455 | 0.0 |
MP | P3Pb5BrO12 | data_[P6Pb10Br2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2029]
_cell_length_b [10.2029]
_cell_length_c [7.4339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [P3Pb5BrO12]
_chemical_formula_sum '[P6 Pb10 Br2 O24]'
_cell_volume [670.1804]
_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
[
P P0 6 0.0354 0.4104 0.2499 1
Pb Pb1 6 0.0084 0.7464 0.2493 1
Pb Pb2 2 0.3333 0.6667 0.5037 1
Pb Pb3 2 0.3333 0.6667 0.9962 1
Br Br4 2 0.0000 0.0000 0.4904 1
O O5 6 0.0913 0.3623 0.0808 1
O O6 6 0.0918 0.3627 0.4190 1
O O7 6 0.1214 0.5896 0.2499 1
O O8 6 0.1384 0.6542 0.7501 1
] | 3.234 | 0.0 | 0.5661 | 0.0 |
MP | AgH8C3S2NO3 | data_[Ag16H128C48S32N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2647]
_cell_length_b [17.2206]
_cell_length_c [21.8662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgH8C3S2NO3]
_chemical_formula_sum '[Ag16 H128 C48 S32 N16 O48]'
_cell_volume [3488.6033]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0334 0.2409 0.1703 1
Ag Ag1 8 0.0872 0.7410 0.5294 1
H H2 8 0.0133 0.1791 0.8274 1
H H3 8 0.0583 0.0693 0.0576 1
H H4 8 0.0602 0.5843 0.1150 1
H H5 8 0.0624 0.0814 0.7483 1
H H6 8 0.0624 0.0159 0.4207 1
H H7 8 0.0646 0.5467 0.3810 1
H H8 8 0.0655 0.5567 0.8105 1
H H9 8 0.0685 0.7296 0.1903 1
H H10 8 0.0904 0.5532 0.0384 1
H H11 8 0.1085 0.5381 0.7326 1
H H12 8 0.1249 0.5674 0.6119 1
H H13 8 0.1259 0.5450 0.4593 1
H H14 8 0.1908 0.2279 0.3801 1
H H15 8 0.1954 0.0796 0.5823 1
H H16 8 0.2075 0.1278 0.3616 1
H H17 8 0.2211 0.0657 0.6626 1
C C18 8 0.0071 0.5667 0.0724 1
C C19 8 0.0523 0.5778 0.7636 1
C C20 8 0.0534 0.5730 0.4263 1
C C21 8 0.0867 0.7076 0.6873 1
C C22 8 0.2170 0.1705 0.3986 1
C C23 8 0.2326 0.5910 0.6210 1
S S24 8 0.0947 0.1461 0.4609 1
S S25 8 0.0951 0.6752 0.4216 1
S S26 8 0.1354 0.6731 0.7630 1
S S27 8 0.2210 0.6955 0.6269 1
N N28 8 0.2264 0.1165 0.2308 1
N N29 8 0.2336 0.1360 0.9391 1
O O30 8 0.1297 0.1161 0.9051 1
O O31 8 0.1371 0.6218 0.9243 1
O O32 8 0.1584 0.1761 0.2524 1
O O33 8 0.2027 0.5740 0.2666 1
O O34 8 0.2067 0.1719 0.9895 1
O O35 8 0.2205 0.1028 0.1739 1
] | 2.879 | 0.402 | 0.5385 | 0.2556 |
MP | SrGe(HO2)2 | data_[Sr4Ge4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.4262]
_cell_length_b [7.4262]
_cell_length_c [6.8023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SrGe(HO2)2]
_chemical_formula_sum '[Sr4 Ge4 H8 O16]'
_cell_volume [375.1359]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
H H2 8 0.1724 0.7500 0.1250 1
O O3 16 0.0881 0.1704 0.8425 1
] | 4.128 | 0.005 | 0.6255 | 0.0088 |
MP | NaFe5O8 | data_[Na3Fe15O24]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0345]
_cell_length_b [6.0345]
_cell_length_c [14.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaFe5O8]
_chemical_formula_sum '[Na3 Fe15 O24]'
_cell_volume [471.2161]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Fe Fe1 9 0.0000 0.5000 0.0000 1
Fe Fe2 6 0.0000 0.0000 0.1174 1
O O3 18 0.0065 0.5033 0.2616 1
O O4 6 0.0000 0.0000 0.2532 1
] | 1.541 | 0.116 | 0.3992 | 0.104 |
MP | V3Cu2Sn(PO4)6 | data_[V9Cu6Sn3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6335]
_cell_length_b [8.6335]
_cell_length_c [21.2620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3Cu2Sn(PO4)6]
_chemical_formula_sum '[V9 Cu6 Sn3 P18 O72]'
_cell_volume [1372.4963]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.3580 1
V V1 3 0.0000 0.0000 0.6430 1
V V2 3 0.0000 0.0000 0.8577 1
Cu Cu3 3 0.0000 0.0000 0.5006 1
Cu Cu4 3 0.0000 0.0000 0.9975 1
Sn Sn5 3 0.0000 0.0000 0.1428 1
P P6 9 0.0393 0.3723 0.9181 1
P P7 9 0.0467 0.6704 0.4163 1
O O8 9 0.0102 0.2075 0.1898 1
O O9 9 0.0203 0.1835 0.9197 1
O O10 9 0.0250 0.8390 0.4189 1
O O11 9 0.1440 0.6726 0.4768 1
O O12 9 0.1440 0.6675 0.3563 1
O O13 9 0.1462 0.4718 0.9768 1
O O14 9 0.1667 0.6907 0.7444 1
O O15 9 0.1681 0.4843 0.2498 1
] | 0.034 | 0.021 | 0.0279 | 0.0275 |
MP | Cr2(SiO4)3 | data_[Cr16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Ia-3d]
_cell_length_a [11.6123]
_cell_length_b [11.6123]
_cell_length_c [11.6123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Cr2(SiO4)3]
_chemical_formula_sum '[Cr16 Si24 O96]'
_cell_volume [1565.8722]
_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
[
Cr Cr0 16 0.0000 0.0000 0.0000 1
Si Si1 24 0.0000 0.2500 0.3750 1
O O2 96 0.0391 0.9542 0.8532 1
] | 0.56 | 0.391 | 0.2208 | 0.2508 |
MP | Ba7Al64O103 | data_[Ba7Al64O103]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.8064]
_cell_length_b [9.8064]
_cell_length_c [23.1770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba7Al64O103]
_chemical_formula_sum '[Ba7 Al64 O103]'
_cell_volume [1930.2070]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.3308 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.2232 1
Ba Ba2 2 0.3333 0.6667 0.0000 1
Al Al3 12 0.1613 0.8312 0.3570 1
Al Al4 12 0.1700 0.6793 0.1521 1
Al Al5 6 0.0000 0.3420 0.2314 1
Al Al6 6 0.0000 0.3597 0.0740 1
Al Al7 6 0.0000 0.4965 0.3580 1
Al Al8 6 0.0000 0.6678 0.2541 1
Al Al9 6 0.0000 0.8109 0.0696 1
Al Al10 4 0.3333 0.6667 0.5752 1
Al Al11 4 0.3333 0.6667 0.7227 1
Al Al12 2 0.0000 0.0000 0.4242 1
O O13 12 0.1561 0.6568 0.3039 1
O O14 12 0.1635 0.4927 0.3993 1
O O15 12 0.1698 0.8250 0.2084 1
O O16 12 0.1709 0.5082 0.1082 1
O O17 6 0.0000 0.1714 0.3995 1
O O18 6 0.0000 0.1727 0.0845 1
O O19 6 0.0000 0.3323 0.3103 1
O O20 6 0.0000 0.5155 0.2030 1
O O21 6 0.0000 0.6608 0.3962 1
O O22 6 0.0000 0.6660 0.1135 1
O O23 6 0.0000 0.8072 0.3064 1
O O24 4 0.3333 0.6667 0.8020 1
O O25 3 0.0000 0.4001 0.0000 1
O O26 3 0.0000 0.7558 0.0000 1
O O27 2 0.3333 0.6667 0.5000 1
O O28 1 0.0000 0.0000 0.5000 1
] | 4.252 | 0.0 | 0.6328 | 0.0 |
MP | Cs2Au2Se3 | data_[Cs8Au8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0082]
_cell_length_b [13.6475]
_cell_length_c [7.6174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Au2Se3]
_chemical_formula_sum '[Cs8 Au8 Se12]'
_cell_volume [1039.9447]
_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 0.2393 0.1049 0.1330 1
Au Au1 8 0.0651 0.2885 0.4586 1
Se Se2 8 0.1080 0.1588 0.6759 1
Se Se3 4 0.0000 0.4172 0.2500 1
] | 1.473 | 0.0 | 0.3899 | 0.0 |
MP | Li5Co3(SbO5)2 | data_[Li5Co3Sb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2542]
_cell_length_b [5.2937]
_cell_length_c [8.0767]
_cell_angle_alpha [106.8922]
_cell_angle_beta [103.2461]
_cell_angle_gamma [101.4567]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Co3(SbO5)2]
_chemical_formula_sum '[Li5 Co3 Sb2 O10]'
_cell_volume [200.5704]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2310 0.8995 0.3936 1
Li Li1 2 0.4195 0.2965 0.8033 1
Li Li2 1 0.5000 0.5000 0.5000 1
Co Co3 2 0.2709 0.0953 0.0915 1
Co Co4 1 0.0000 0.5000 0.0000 1
Sb Sb5 2 0.1133 0.7053 0.7004 1
O O6 2 0.0571 0.0689 0.8252 1
O O7 2 0.1382 0.3283 0.5457 1
O O8 2 0.2131 0.4924 0.2451 1
O O9 2 0.3384 0.6872 0.9326 1
O O10 2 0.4418 0.8945 0.6566 1
] | 0.219 | 0.067 | 0.1156 | 0.0682 |
MP | Zn2SiO5 | data_[Zn8Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.7277]
_cell_length_b [11.3606]
_cell_length_c [5.1406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zn2SiO5]
_chemical_formula_sum '[Zn8 Si4 O20]'
_cell_volume [451.3046]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.2257 0.3445 0.9805 1
Si Si1 4 0.0000 0.3639 0.4720 1
O O2 8 0.1749 0.3031 0.3495 1
O O3 4 0.0000 0.3549 0.7887 1
O O4 4 0.1542 0.0000 0.4486 1
O O5 2 0.0000 0.0000 0.2831 1
O O6 2 0.0000 0.5000 0.3647 1
] | 2.21 | 0.428 | 0.4774 | 0.2667 |
MP | Ba2ErUO6 | data_[Ba8Er4U4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7638]
_cell_length_b [8.7638]
_cell_length_c [8.7638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2ErUO6]
_chemical_formula_sum '[Ba8 Er4 U4 O24]'
_cell_volume [673.0869]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Er Er1 4 0.0000 0.0000 0.5000 1
U U2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2457 1
] | 0.879 | 0.0 | 0.292 | 0.0 |
MP | YAsO4 | data_[Y4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1700]
_cell_length_b [7.1700]
_cell_length_c [6.3723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [YAsO4]
_chemical_formula_sum '[Y4 As4 O16]'
_cell_volume [327.5955]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1810 0.8230 1
] | 3.66 | 0.0 | 0.596 | 0.0 |
MP | Nb3Co(PO4)6 | data_[Nb9Co3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7065]
_cell_length_b [8.7065]
_cell_length_c [22.0861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Nb3Co(PO4)6]
_chemical_formula_sum '[Nb9 Co3 P18 O72]'
_cell_volume [1449.8939]
_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
[
Nb Nb0 3 0.0000 0.0000 0.3614 1
Nb Nb1 3 0.0000 0.0000 0.6417 1
Nb Nb2 3 0.0000 0.0000 0.8599 1
Co Co3 3 0.0000 0.0000 0.1442 1
P P4 9 0.0019 0.2773 0.2476 1
P P5 9 0.0129 0.7165 0.7517 1
O O6 9 0.0266 0.8268 0.4100 1
O O7 9 0.0273 0.8281 0.6948 1
O O8 9 0.0307 0.2017 0.9092 1
O O9 9 0.0336 0.2007 0.1907 1
O O10 9 0.1603 0.6913 0.4736 1
O O11 9 0.1632 0.4666 0.2574 1
O O12 9 0.1641 0.4716 0.9725 1
O O13 9 0.1747 0.6970 0.7567 1
] | 2.13 | 0.0 | 0.4692 | 0.0 |
MP | Hg6MoAs4Cl7 | data_[Hg24Mo4As16Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.4580]
_cell_length_b [12.4580]
_cell_length_c [12.4580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Hg6MoAs4Cl7]
_chemical_formula_sum '[Hg24 Mo4 As16 Cl28]'
_cell_volume [1933.4822]
_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
[
Hg Hg0 24 0.0456 0.6874 0.3010 1
Mo Mo1 4 0.0000 0.0000 0.5000 1
As As2 8 0.1516 0.1516 0.1516 1
As As3 8 0.2331 0.7331 0.7669 1
Cl Cl4 24 0.0381 0.0442 0.6874 1
Cl Cl5 4 0.0000 0.0000 0.0000 1
] | 0.111 | 0.01 | 0.0697 | 0.0152 |
MP | LiV(WO4)2 | data_[Li4V4W8O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4499]
_cell_length_b [11.5645]
_cell_length_c [5.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiV(WO4)2]
_chemical_formula_sum '[Li4 V4 W8 O32]'
_cell_volume [549.8450]
_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 0.3379 0.7500 1
V V1 4 0.0000 0.1740 0.2500 1
W W2 8 0.2490 0.4127 0.2424 1
O O3 8 0.1191 0.1802 0.5907 1
O O4 8 0.1224 0.3066 0.1077 1
O O5 8 0.1382 0.0599 0.0833 1
O O6 8 0.1456 0.4510 0.5548 1
] | 1.838 | 0.004 | 0.4367 | 0.0073 |
MP | TiNbTlO5 | data_[Ti4Nb4Tl4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5278]
_cell_length_b [3.8398]
_cell_length_c [19.1972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiNbTlO5]
_chemical_formula_sum '[Ti4 Nb4 Tl4 O20]'
_cell_volume [481.1874]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.1829 0.7500 0.5331 1
Nb Nb1 4 0.2281 0.7500 0.8927 1
Tl Tl2 4 0.2293 0.7500 0.1958 1
O O3 4 0.0359 0.7500 0.6168 1
O O4 4 0.0645 0.2500 0.0706 1
O O5 4 0.1446 0.2500 0.5098 1
O O6 4 0.1681 0.7500 0.8006 1
O O7 4 0.2406 0.2500 0.9224 1
] | 2.449 | 0.0 | 0.5008 | 0.0 |
MP | Cs2Zr(WO4)3 | data_[Cs4Zr2W6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.9119]
_cell_length_b [7.4522]
_cell_length_c [7.5766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cs2Zr(WO4)3]
_chemical_formula_sum '[Cs4 Zr2 W6 O24]'
_cell_volume [600.4229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1366 0.0256 0.8880 1
Zr Zr1 2 0.0000 0.5024 0.0000 1
W W2 4 0.2499 0.2523 0.5002 1
W W3 2 0.0000 0.5018 0.5000 1
O O4 4 0.0637 0.4985 0.7980 1
O O5 4 0.1224 0.3157 0.5521 1
O O6 4 0.1230 0.6847 0.5534 1
O O7 4 0.1327 0.3043 0.2021 1
O O8 4 0.1340 0.6963 0.2022 1
O O9 4 0.1927 0.0005 0.4474 1
] | 2.977 | 0.0 | 0.5464 | 0.0 |
MP | Nd3S2Cl5 | data_[Nd12S8Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [22.1221]
_cell_length_b [6.6288]
_cell_length_c [7.0943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd3S2Cl5]
_chemical_formula_sum '[Nd12 S8 Cl20]'
_cell_volume [1030.6018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0996 0.5454 0.1625 1
Nd Nd1 4 0.2511 0.5445 0.6431 1
Nd Nd2 4 0.4038 0.5455 0.2959 1
S S3 4 0.1736 0.6905 0.9019 1
S S4 4 0.3315 0.6900 0.9677 1
Cl Cl5 4 0.0186 0.6813 0.8432 1
Cl Cl6 4 0.1199 0.1568 0.0178 1
Cl Cl7 4 0.2469 0.1395 0.7771 1
Cl Cl8 4 0.3748 0.1690 0.1206 1
Cl Cl9 4 0.4871 0.7295 0.6013 1
] | 3.22 | 0.0 | 0.5651 | 0.0 |
MP | MnZn2SiO6 | data_[Mn4Zn8Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [P2_1/c]
_cell_length_a [11.5279]
_cell_length_b [5.2198]
_cell_length_c [8.0012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6650]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnZn2SiO6]
_chemical_formula_sum '[Mn4 Zn8 Si4 O24]'
_cell_volume [475.9655]
_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
[
Mn Mn0 4 0.0402 0.7431 0.5638 1
Zn Zn1 4 0.2281 0.0868 0.3657 1
Zn Zn2 4 0.4199 0.0779 0.7220 1
Si Si3 4 0.3174 0.5921 0.5512 1
O O4 4 0.0302 0.5635 0.3592 1
O O5 4 0.1004 0.0630 0.4984 1
O O6 4 0.1984 0.5925 0.6454 1
O O7 4 0.2971 0.0688 0.8735 1
O O8 4 0.3555 0.6121 0.0168 1
O O9 4 0.4234 0.0474 0.1819 1
] | 0.075 | 0.08 | 0.0516 | 0.0783 |
MP | TlHCO2 | data_[Tl4H4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
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 [Pnna]
_cell_length_a [7.0964]
_cell_length_b [8.0472]
_cell_length_c [6.0711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TlHCO2]
_chemical_formula_sum '[Tl4 H4 C4 O8]'
_cell_volume [346.6966]
_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 0.2500 0.0000 0.7187 1
H H1 4 0.1820 0.7500 0.2500 1
C C2 4 0.1610 0.2500 0.2500 1
O O3 8 0.0785 0.1796 0.4107 1
] | 3.489 | 0.1 | 0.5844 | 0.0929 |
MP | Os3C9Se2O9 | data_[Os6C18Se4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9057]
_cell_length_b [9.7566]
_cell_length_c [13.7020]
_cell_angle_alpha [94.2380]
_cell_angle_beta [95.7229]
_cell_angle_gamma [110.4238]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Os3C9Se2O9]
_chemical_formula_sum '[Os6 C18 Se4 O18]'
_cell_volume [854.9788]
_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
[
Os Os0 2 0.1079 0.3933 0.2416 1
Os Os1 2 0.2823 0.6935 0.3434 1
Os Os2 2 0.4319 0.7660 0.1556 1
Se Se3 2 0.0553 0.6158 0.1732 1
C C4 2 0.0724 0.2748 0.1216 1
C C5 2 0.0820 0.7706 0.3860 1
C C6 2 0.1765 0.6917 0.7343 1
C C7 2 0.1884 0.2671 0.3254 1
C C8 2 0.2766 0.1170 0.8165 1
C C9 2 0.2859 0.5880 0.4551 1
C C10 2 0.3632 0.9327 0.1212 1
C C11 2 0.4412 0.6936 0.0254 1
C C12 2 0.4898 0.1262 0.6119 1
Se Se13 2 0.4900 0.5628 0.2488 1
O O14 2 0.0414 0.1838 0.5885 1
O O15 2 0.0477 0.2065 0.0451 1
O O16 2 0.0995 0.0465 0.7994 1
O O17 2 0.2377 0.1920 0.3764 1
O O18 2 0.2915 0.5264 0.5245 1
O O19 2 0.3288 0.0355 0.0997 1
O O20 2 0.3479 0.7474 0.7198 1
O O21 2 0.3529 0.0173 0.5816 1
O O22 2 0.4402 0.6450 0.9451 1
] | 2.409 | 0.129 | 0.497 | 0.1127 |
MP | CaBiCO4F | data_[Ca4Bi4C4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pcca]
_cell_length_a [5.4091]
_cell_length_b [13.8263]
_cell_length_c [5.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [54]
_chemical_formula_structural [CaBiCO4F]
_chemical_formula_sum '[Ca4 Bi4 C4 O16 F4]'
_cell_volume [405.3906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.4008 0.2500 1
Bi Bi1 4 0.0000 0.0940 0.2500 1
C C2 4 0.0000 0.2569 0.7500 1
O O3 8 0.1492 0.3012 0.8959 1
O O4 4 0.0000 0.1608 0.7500 1
O O5 4 0.2500 0.0000 0.0023 1
F F6 4 0.2500 0.5000 0.0133 1
] | 2.225 | 0.005 | 0.479 | 0.0088 |
MP | Mo2C4NO7 | data_[Mo8C16N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
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 [9.3575]
_cell_length_b [9.6858]
_cell_length_c [11.2417]
_cell_angle_alpha [83.2623]
_cell_angle_beta [87.7257]
_cell_angle_gamma [71.1813]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo2C4NO7]
_chemical_formula_sum '[Mo8 C16 N4 O28]'
_cell_volume [957.7544]
_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 0.0363 0.8032 0.7344 1
Mo Mo1 2 0.1393 0.7171 0.4471 1
Mo Mo2 2 0.1878 0.0165 0.5259 1
Mo Mo3 2 0.2829 0.9055 0.2570 1
C C4 2 0.1406 0.2322 0.8534 1
C C5 2 0.2458 0.1507 0.7671 1
C C6 2 0.3081 0.2378 0.9221 1
C C7 2 0.3281 0.3962 0.5028 1
C C8 2 0.3728 0.1573 0.8210 1
C C9 2 0.4191 0.3432 0.3005 1
C C10 2 0.4411 0.6588 0.8964 1
C C11 2 0.4883 0.3227 0.2023 1
N N12 2 0.1567 0.2861 0.9528 1
N N13 2 0.3461 0.3690 0.3935 1
O O14 2 0.0522 0.2105 0.4522 1
O O15 2 0.0780 0.6279 0.3478 1
O O16 2 0.0874 0.9394 0.3899 1
O O17 2 0.0901 0.6190 0.7814 1
O O18 2 0.1026 0.8814 0.8410 1
O O19 2 0.1831 0.1123 0.2371 1
O O20 2 0.1950 0.8180 0.6101 1
O O21 2 0.2037 0.8498 0.1461 1
O O22 2 0.2109 0.1033 0.6727 1
O O23 2 0.2571 0.5046 0.5531 1
O O24 2 0.3325 0.7332 0.3726 1
O O25 2 0.3576 0.9931 0.4516 1
O O26 2 0.3757 0.6432 0.9850 1
O O27 2 0.4805 0.8892 0.2039 1
] | 0.236 | 0.66 | 0.122 | 0.3535 |
MP | Na3Ca(BO2)5 | data_[Na12Ca4B20O40]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5130]
_cell_length_b [9.8342]
_cell_length_c [13.0896]
_cell_angle_alpha [91.2442]
_cell_angle_beta [90.0714]
_cell_angle_gamma [109.4831]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Ca(BO2)5]
_chemical_formula_sum '[Na12 Ca4 B20 O40]'
_cell_volume [911.4884]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0016 0.7622 0.2628 1
Na Na1 2 0.1266 0.0533 0.1098 1
Na Na2 2 0.1845 0.6847 0.0032 1
Na Na3 2 0.3163 0.3312 0.4805 1
Na Na4 2 0.3831 0.9580 0.3889 1
Na Na5 2 0.4918 0.7371 0.7707 1
Ca Ca6 2 0.0038 0.3716 0.2410 1
Ca Ca7 2 0.4764 0.6116 0.2671 1
B B8 2 0.0780 0.0995 0.3525 1
B B9 2 0.1625 0.7961 0.5677 1
B B10 2 0.1794 0.6327 0.4181 1
B B11 2 0.2197 0.4350 0.9023 1
B B12 2 0.2496 0.9550 0.8755 1
B B13 2 0.2517 0.0629 0.6176 1
B B14 2 0.2915 0.3703 0.0756 1
B B15 2 0.3036 0.5934 0.5861 1
B B16 2 0.3389 0.2209 0.9240 1
B B17 2 0.4149 0.8883 0.1381 1
O O18 2 0.0223 0.2173 0.3863 1
O O19 2 0.0665 0.0379 0.6538 1
O O20 2 0.1143 0.8259 0.8663 1
O O21 2 0.1376 0.7498 0.4587 1
O O22 2 0.1638 0.5998 0.3174 1
O O23 2 0.1803 0.5320 0.8462 1
O O24 2 0.2046 0.4428 0.0102 1
O O25 2 0.2048 0.0735 0.9147 1
O O26 2 0.2319 0.8693 0.1447 1
O O27 2 0.2430 0.7022 0.6289 1
O O28 2 0.2506 0.5508 0.4834 1
O O29 2 0.2557 0.1187 0.3285 1
O O30 2 0.2728 0.3216 0.8608 1
O O31 2 0.2932 0.9459 0.5732 1
O O32 2 0.3057 0.4020 0.1763 1
O O33 2 0.3572 0.2657 0.0335 1
O O34 2 0.3841 0.1941 0.6234 1
O O35 2 0.4128 0.5329 0.6346 1
O O36 2 0.4401 0.9754 0.8494 1
O O37 2 0.4740 0.7681 0.1170 1
] | 4.557 | 0.0 | 0.65 | 0.0 |
MP | NaHgPO4 | data_[Na4Hg4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9805]
_cell_length_b [9.5773]
_cell_length_c [6.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaHgPO4]
_chemical_formula_sum '[Na4 Hg4 P4 O16]'
_cell_volume [375.0070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.0000 1
Hg Hg1 4 0.0000 0.1881 0.2500 1
P P2 4 0.0000 0.1392 0.7500 1
O O3 8 0.0000 0.2455 0.5655 1
O O4 8 0.2127 0.0474 0.7500 1
] | 1.452 | 0.0 | 0.387 | 0.0 |
MP | LiV(CO3)2 | data_[Li2V2C4O12]
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
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 [4.4103]
_cell_length_b [5.9286]
_cell_length_c [8.7526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiV(CO3)2]
_chemical_formula_sum '[Li2 V2 C4 O12]'
_cell_volume [200.4819]
_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 0.5000 1
V V1 2 0.5000 0.0000 0.0000 1
C C2 4 0.2416 0.1366 0.2456 1
O O3 4 0.0492 0.6702 0.3972 1
O O4 4 0.2661 0.1971 0.3939 1
O O5 4 0.4963 0.5529 0.2615 1
] | 1.973 | 0.048 | 0.4521 | 0.0526 |
MP | SnI2 | data_[Sn6I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8318]
_cell_length_b [4.5117]
_cell_length_c [11.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnI2]
_chemical_formula_sum '[Sn6 I12]'
_cell_volume [746.8502]
_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
[
Sn Sn0 4 0.2324 0.5000 0.6890 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
I I2 4 0.0855 0.0000 0.7349 1
I I3 4 0.1416 0.5000 0.0810 1
I I4 4 0.1433 0.5000 0.4397 1
] | 1.706 | 0.0 | 0.4206 | 0.0 |
MP | KVCdO4 | data_[K16V16Cd16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1565]
_cell_length_b [5.8200]
_cell_length_c [25.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.6280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KVCdO4]
_chemical_formula_sum '[K16 V16 Cd16 O64]'
_cell_volume [1785.7943]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1126 0.7156 0.3637 1
K K1 4 0.1475 0.7148 0.5437 1
K K2 4 0.3691 0.2190 0.6163 1
K K3 4 0.4197 0.2172 0.7942 1
V V4 4 0.0915 0.2240 0.4579 1
V V5 4 0.1568 0.2424 0.2923 1
V V6 4 0.3278 0.7285 0.7156 1
V V7 4 0.4227 0.7256 0.0373 1
Cd Cd8 4 0.0915 0.7330 0.1970 1
Cd Cd9 4 0.1278 0.2486 0.1289 1
Cd Cd10 4 0.3458 0.2148 0.9538 1
Cd Cd11 4 0.3681 0.7473 0.8774 1
O O12 4 0.0011 0.5476 0.5813 1
O O13 4 0.0258 0.5205 0.9081 1
O O14 4 0.0425 0.2431 0.2918 1
O O15 4 0.1246 0.1217 0.2188 1
O O16 4 0.1249 0.1872 0.5366 1
O O17 4 0.2014 0.5272 0.3000 1
O O18 4 0.2105 0.5909 0.1813 1
O O19 4 0.2106 0.2176 0.9660 1
O O20 4 0.2596 0.0753 0.3593 1
O O21 4 0.2850 0.0340 0.1725 1
O O22 4 0.3368 0.6784 0.4539 1
O O23 4 0.3587 0.7311 0.5728 1
O O24 4 0.3926 0.6877 0.8006 1
O O25 4 0.4163 0.6261 0.2081 1
O O26 4 0.4561 0.1106 0.9193 1
O O27 4 0.4580 0.0713 0.5440 1
] | 3.066 | 0.0 | 0.5534 | 0.0 |
MP | AlCrFeO4 | data_[Al4Cr4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8723]
_cell_length_b [6.0446]
_cell_length_c [8.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [AlCrFeO4]
_chemical_formula_sum '[Al4 Cr4 Fe4 O16]'
_cell_volume [295.8019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2500 0.2500 0.7500 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.2500 0.3669 1
O O3 8 0.0000 0.0367 0.7571 1
O O4 8 0.2276 0.7500 0.0205 1
] | 1.477 | 0.0 | 0.3905 | 0.0 |
MP | Li4Cr3GaO8 | data_[Li4Cr3Ga1O8]
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
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1158]
_cell_length_b [5.9209]
_cell_length_c [5.1635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li4Cr3GaO8]
_chemical_formula_sum '[Li4 Cr3 Ga1 O8]'
_cell_volume [147.6096]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2500 0.5000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Cr Cr3 2 0.5000 0.2494 0.0000 1
Cr Cr4 1 0.0000 0.5000 0.0000 1
Ga Ga5 1 0.0000 0.0000 0.0000 1
O O6 4 0.2413 0.2488 0.2264 1
O O7 2 0.2560 0.0000 0.7736 1
O O8 2 0.2591 0.5000 0.7736 1
] | 3.307 | 0.018 | 0.5715 | 0.0243 |
MP | RbErS2 | data_[Rb3Er3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0463]
_cell_length_b [4.0463]
_cell_length_c [23.0279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbErS2]
_chemical_formula_sum '[Rb3 Er3 S6]'
_cell_volume [326.5066]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Er Er1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2301 1
] | 2.352 | 0.0 | 0.4916 | 0.0 |
MP | NaInSe2 | data_[Na3In3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0373]
_cell_length_b [4.0373]
_cell_length_c [21.1862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaInSe2]
_chemical_formula_sum '[Na3 In3 Se6]'
_cell_volume [299.0613]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
In In1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2597 1
] | 1.019 | 0.0 | 0.3183 | 0.0 |
MP | DyRe3O16 | data_[Dy4Re12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.6784]
_cell_length_b [8.6158]
_cell_length_c [11.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [DyRe3O16]
_chemical_formula_sum '[Dy4 Re12 O64]'
_cell_volume [1446.9089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1723 0.7316 0.2434 1
Re Re1 4 0.0823 0.1879 0.6020 1
Re Re2 4 0.1705 0.4026 0.9989 1
Re Re3 4 0.1829 0.8992 0.9116 1
O O4 4 0.0268 0.7540 0.1562 1
O O5 4 0.0743 0.4724 0.9292 1
O O6 4 0.0745 0.9665 0.8811 1
O O7 4 0.0769 0.4867 0.2706 1
O O8 4 0.0778 0.7418 0.4157 1
O O9 4 0.0861 0.9889 0.5806 1
O O10 4 0.0873 0.5894 0.6565 1
O O11 4 0.1066 0.2802 0.4707 1
O O12 4 0.1206 0.9982 0.2618 1
O O13 4 0.1441 0.2285 0.0655 1
O O14 4 0.1679 0.2430 0.7029 1
O O15 4 0.1903 0.8589 0.0638 1
O O16 4 0.1988 0.7281 0.8337 1
O O17 4 0.2026 0.5371 0.1100 1
O O18 4 0.2367 0.5425 0.3673 1
O O19 4 0.2396 0.8719 0.3966 1
] | 0.062 | 0.41 | 0.0446 | 0.2591 |
MP | Sr4PdO6 | data_[Sr24Pd6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8428]
_cell_length_b [9.8428]
_cell_length_c [12.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr4PdO6]
_chemical_formula_sum '[Sr24 Pd6 O36]'
_cell_volume [1007.6484]
_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
[
Sr Sr0 18 0.0000 0.3701 0.2500 1
Sr Sr1 6 0.0000 0.0000 0.2500 1
Pd Pd2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0283 0.1859 0.3998 1
] | 1.465 | 0.0 | 0.3888 | 0.0 |
MP | Na8TiO6 | data_[Na48Ti6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [11.6483]
_cell_length_b [11.6483]
_cell_length_c [11.6749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Na8TiO6]
_chemical_formula_sum '[Na48 Ti6 O36]'
_cell_volume [1371.8527]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 12 0.1349 0.5459 0.4352 1
Na Na1 12 0.1424 0.3370 0.8049 1
Na Na2 12 0.1599 0.3846 0.0754 1
Na Na3 6 0.0000 0.1640 0.4626 1
Na Na4 6 0.0000 0.4788 0.6868 1
Ti Ti5 4 0.3333 0.6667 0.1938 1
Ti Ti6 2 0.0000 0.0000 0.2101 1
O O7 12 0.1858 0.5151 0.2435 1
O O8 6 0.0000 0.1501 0.2620 1
O O9 6 0.0000 0.3405 0.5459 1
O O10 6 0.0000 0.3496 0.9351 1
O O11 4 0.3333 0.6667 0.0362 1
O O12 2 0.0000 0.0000 0.0536 1
] | 2.03 | 0.07 | 0.4584 | 0.0706 |
MP | LuNpO3 | data_[Lu1Np1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Np 1.3600 1.7500 1.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1984]
_cell_length_b [4.1984]
_cell_length_c [4.1984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LuNpO3]
_chemical_formula_sum '[Lu1 Np1 O3]'
_cell_volume [74.0053]
_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
[
Lu Lu0 1 0.5000 0.5000 0.5000 1
Np Np1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.049 | 0.575 | 0.0371 | 0.3239 |
MP | CdCu2(BO3)2 | data_[Cd4Cu8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
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 [3.5653]
_cell_length_b [15.2466]
_cell_length_c [9.5194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdCu2(BO3)2]
_chemical_formula_sum '[Cd4 Cu8 B8 O24]'
_cell_volume [514.9426]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2125 0.6331 0.8862 1
Cu Cu1 4 0.3126 0.0410 0.8624 1
Cu Cu2 4 0.3197 0.2465 0.3644 1
B B3 4 0.1083 0.0884 0.3147 1
B B4 4 0.2118 0.6510 0.4198 1
O O5 4 0.0001 0.1555 0.2144 1
O O6 4 0.0403 0.0028 0.2895 1
O O7 4 0.2672 0.7283 0.4900 1
O O8 4 0.2823 0.1245 0.4369 1
O O9 4 0.3191 0.1491 0.7626 1
O O10 4 0.3458 0.5708 0.4683 1
] | 0.185 | 0.055 | 0.1022 | 0.0585 |
MP | InSnBr3 | data_[In32Sn32Br96]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [16.1540]
_cell_length_b [17.5747]
_cell_length_c [17.9203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [InSnBr3]
_chemical_formula_sum '[In32 Sn32 Br96]'
_cell_volume [5087.6097]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 16 0.1896 0.1672 0.5007 1
In In1 8 0.0000 0.2499 0.7487 1
In In2 8 0.1849 0.0000 0.1664 1
Sn Sn3 8 0.0000 0.1526 0.0038 1
Sn Sn4 8 0.1719 0.0000 0.8386 1
Sn Sn5 8 0.2500 0.2500 0.2483 1
Sn Sn6 4 0.0000 0.0000 0.3508 1
Sn Sn7 4 0.0000 0.0000 0.6314 1
Br Br8 16 0.1362 0.1819 0.1189 1
Br Br9 16 0.1381 0.1743 0.8797 1
Br Br10 16 0.1381 0.1149 0.6860 1
Br Br11 16 0.1454 0.1139 0.3207 1
Br Br12 8 0.0000 0.1897 0.4975 1
Br Br13 8 0.1154 0.0000 0.5020 1
Br Br14 8 0.1316 0.0000 0.9912 1
Br Br15 4 0.0000 0.0000 0.1880 1
Br Br16 4 0.0000 0.0000 0.8130 1
] | 1.577 | 0.063 | 0.404 | 0.0651 |
MP | Al2(WO4)3 | data_[Al8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.2137]
_cell_length_b [9.3131]
_cell_length_c [12.9049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Al2(WO4)3]
_chemical_formula_sum '[Al8 W12 O48]'
_cell_volume [1107.3546]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0041 0.5300 0.6363 1
Al Al1 2 0.0047 0.9676 0.8652 1
Al Al2 2 0.4938 0.5360 0.3715 1
Al Al3 2 0.4954 0.9685 0.1283 1
W W4 2 0.1452 0.6192 0.8993 1
W W5 2 0.1473 0.8800 0.6016 1
W W6 2 0.2234 0.7501 0.2483 1
W W7 2 0.2719 0.2503 0.2494 1
W W8 2 0.3591 0.1179 0.8898 1
W W9 2 0.3599 0.3861 0.6092 1
O O10 2 0.0563 0.5135 0.9985 1
O O11 2 0.0637 0.9810 0.4974 1
O O12 2 0.0641 0.9335 0.7220 1
O O13 2 0.0694 0.5695 0.7758 1
O O14 2 0.1036 0.8748 0.3104 1
O O15 2 0.1161 0.6884 0.5868 1
O O16 2 0.1170 0.6154 0.1827 1
O O17 2 0.1172 0.8115 0.9141 1
O O18 2 0.1532 0.3351 0.1556 1
O O19 2 0.1594 0.1540 0.3407 1
O O20 2 0.1650 0.0935 0.8777 1
O O21 2 0.1654 0.4062 0.6189 1
O O22 2 0.3342 0.8439 0.1539 1
O O23 2 0.3347 0.6658 0.3469 1
O O24 2 0.3390 0.5866 0.8976 1
O O25 2 0.3407 0.9155 0.6063 1
O O26 2 0.3788 0.3809 0.3206 1
O O27 2 0.3875 0.1275 0.1790 1
O O28 2 0.3944 0.3059 0.9153 1
O O29 2 0.3961 0.1987 0.5833 1
O O30 2 0.4307 0.4998 0.5074 1
O O31 2 0.4314 0.0058 0.9922 1
O O32 2 0.4409 0.4353 0.7320 1
O O33 2 0.4440 0.0703 0.7686 1
] | 4.535 | 0.062 | 0.6488 | 0.0643 |
MP | BeP2 | data_[Be16P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0566]
_cell_length_b [10.0564]
_cell_length_c [7.9379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BeP2]
_chemical_formula_sum '[Be16 P32]'
_cell_volume [761.6515]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 8 0.0834 0.3136 0.5765 1
Be Be1 8 0.1703 0.0606 0.9268 1
P P2 8 0.0808 0.1880 0.0790 1
P P3 8 0.1661 0.4361 0.4166 1
P P4 8 0.2455 0.1877 0.7528 1
P P5 4 0.0000 0.0572 0.2500 1
P P6 4 0.0000 0.4323 0.7500 1
] | 0.836 | 0.0 | 0.2834 | 0.0 |
MP | Sr2BBrN2 | data_[Sr6B3Br3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1492]
_cell_length_b [4.1492]
_cell_length_c [26.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2BBrN2]
_chemical_formula_sum '[Sr6 B3 Br3 N6]'
_cell_volume [397.8930]
_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 6 0.0000 0.0000 0.2478 1
B B1 3 -0.0000 -0.0000 0.5000 1
Br Br2 3 0.0000 0.0000 0.0000 1
N N3 6 0.0000 0.0000 0.4494 1
] | 2.408 | 0.0 | 0.4969 | 0.0 |
MP | LiV2OF5 | data_[Li3V6O3F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.5804]
_cell_length_b [8.6982]
_cell_length_c [8.7442]
_cell_angle_alpha [60.2038]
_cell_angle_beta [89.9092]
_cell_angle_gamma [89.3495]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV2OF5]
_chemical_formula_sum '[Li3 V6 O3 F15]'
_cell_volume [302.3047]
_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 0.4833 0.3357 0.3311 1
Li Li1 1 0.5083 0.6684 0.6667 1
Li Li2 1 0.9956 0.9998 0.0005 1
V V3 1 0.0145 0.3343 0.6581 1
V V4 1 0.0172 0.6392 0.0065 1
V V5 1 0.4842 0.0065 0.6867 1
V V6 1 0.4858 0.3268 0.0036 1
V V7 1 0.5200 0.6928 0.3151 1
V V8 1 0.9838 0.9917 0.3433 1
O O9 1 0.2352 0.1267 0.7587 1
O O10 1 0.2571 0.4412 0.0945 1
O O11 1 0.7653 0.8837 0.2446 1
F F12 1 0.2347 0.1057 0.1190 1
F F13 1 0.2450 0.7720 0.1116 1
F F14 1 0.2544 0.7752 0.7861 1
F F15 1 0.2591 0.1007 0.4548 1
F F16 1 0.2644 0.4650 0.4334 1
F F17 1 0.2657 0.7823 0.4495 1
F F18 1 0.2673 0.4425 0.7707 1
F F19 1 0.7343 0.2304 0.5541 1
F F20 1 0.7347 0.2162 0.2259 1
F F21 1 0.7358 0.8969 0.5674 1
F F22 1 0.7406 0.5550 0.5468 1
F F23 1 0.7429 0.5613 0.2093 1
F F24 1 0.7441 0.5446 0.8862 1
F F25 1 0.7623 0.2278 0.8848 1
F F26 1 0.7644 0.8777 0.8908 1
] | 1.748 | 0.061 | 0.4258 | 0.0635 |
MP | K2LiAlF6 | data_[K8Li4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9787]
_cell_length_b [7.9787]
_cell_length_c [7.9787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiAlF6]
_chemical_formula_sum '[K8 Li4 Al4 F24]'
_cell_volume [507.9148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2312 1
] | 7.442 | 0.002 | 0.7739 | 0.0042 |
MP | He | data_[He2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
He 4.16 1.4 0.0000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [3.1606]
_cell_length_b [3.1606]
_cell_length_c [3.1606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [He]
_chemical_formula_sum '[He2]'
_cell_volume [31.5729]
_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
[
He He0 2 0.0000 0.0000 0.0000 1
] | 17.638 | 0.0 | 0.9963 | 0.0 |
MP | GeH12(NF2)4 | data_[Ge4H48N16F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.2943]
_cell_length_b [13.6679]
_cell_length_c [11.9423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [GeH12(NF2)4]
_chemical_formula_sum '[Ge4 H48 N16 F32]'
_cell_volume [1027.3830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.2500 0.2500 0.3469 1
H H1 8 0.0292 0.5704 0.5797 1
H H2 8 0.0778 0.6454 0.2584 1
H H3 8 0.0786 0.0280 0.6652 1
H H4 8 0.0807 0.1492 0.6351 1
H H5 8 0.1193 0.5785 0.9101 1
H H6 8 0.1285 0.0665 0.5339 1
N N7 8 0.0419 0.0805 0.6055 1
N N8 8 0.0796 0.5225 0.5170 1
F F9 8 0.0424 0.2369 0.4491 1
F F10 8 0.0488 0.2344 0.2288 1
F F11 8 0.1617 0.5841 0.2544 1
F F12 8 0.2111 0.1184 0.8373 1
] | 2.487 | 0.075 | 0.5044 | 0.0745 |
MP | K2NbCuS4 | data_[K16Nb8Cu8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.5822]
_cell_length_b [13.3646]
_cell_length_c [23.4797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2NbCuS4]
_chemical_formula_sum '[K16 Nb8 Cu8 S32]'
_cell_volume [1751.6851]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.3215 1
Nb Nb1 8 0.0000 0.0000 0.5000 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
S S3 32 0.0061 0.1504 0.8053 1
] | 1.958 | 0.0 | 0.4505 | 0.0 |
MP | Ba2NaCe2Ti2FeSi8HO27 | data_[Ba4Na2Ce4Ti4Fe2Si16H2O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5698]
_cell_length_b [9.8004]
_cell_length_c [11.8775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ba2NaCe2Ti2FeSi8HO27]
_chemical_formula_sum '[Ba4 Na2 Ce4 Ti4 Fe2 Si16 H2 O54]'
_cell_volume [1154.1036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2439 0.9440 0.5045 1
Na Na1 2 0.0000 0.0006 0.0000 1
Ce Ce2 4 0.1584 0.6672 0.9622 1
Ti Ti3 4 0.0503 0.6855 0.6282 1
Fe Fe4 2 0.0000 0.3276 0.0000 1
Si Si5 4 0.0966 0.3804 0.7763 1
Si Si6 4 0.1206 0.1821 0.2532 1
Si Si7 4 0.1257 0.9846 0.7942 1
Si Si8 4 0.1930 0.7122 0.2577 1
H H9 2 0.0000 0.1433 0.5000 1
O O10 4 0.0287 0.0495 0.2694 1
O O11 4 0.0605 0.3251 0.2952 1
O O12 4 0.0891 0.7543 0.1254 1
O O13 4 0.0912 0.5472 0.7762 1
O O14 4 0.1150 0.8233 0.7598 1
O O15 4 0.1279 0.1886 0.1198 1
O O16 4 0.1332 0.6981 0.3663 1
O O17 4 0.1501 0.3042 0.9052 1
O O18 4 0.1834 0.0054 0.9382 1
O O19 4 0.1902 0.3345 0.6944 1
O O20 4 0.2284 0.0631 0.7360 1
O O21 4 0.2364 0.6628 0.6355 1
O O22 2 0.0000 0.5298 0.0000 1
O O23 2 0.0000 0.5538 0.5000 1
O O24 2 0.0000 0.8161 0.5000 1
] | 0.007 | 0.089 | 0.0079 | 0.0849 |
MP | Na3BSbAsO7 | data_[Na6B2Sb2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5018]
_cell_length_b [7.1086]
_cell_length_c [9.5539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3BSbAsO7]
_chemical_formula_sum '[Na6 B2 Sb2 As2 O14]'
_cell_volume [373.0797]
_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 0.2483 0.5076 0.2411 1
Na Na1 2 0.2345 0.2500 0.9327 1
B B2 2 0.2681 0.7500 0.9373 1
Sb Sb3 2 0.2250 0.7500 0.6647 1
As As4 2 0.2834 0.2500 0.5983 1
O O5 4 0.1770 0.0632 0.6963 1
O O6 2 0.0454 0.7500 0.8503 1
O O7 2 0.1754 0.2500 0.4236 1
O O8 2 0.2717 0.7500 0.0765 1
O O9 2 0.4087 0.7500 0.3951 1
O O10 2 0.4742 0.7500 0.8550 1
] | 2.976 | 0.055 | 0.5463 | 0.0585 |
MP | NaNbO3 | data_[Na12Nb12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6539]
_cell_length_b [23.8052]
_cell_length_c [5.6137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na12 Nb12 O36]'
_cell_volume [755.5618]
_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
[
Na Na0 8 0.0173 0.0844 0.9962 1
Na Na1 4 0.0053 0.2500 0.9886 1
Nb Nb2 8 0.0219 0.1667 0.4941 1
Nb Nb3 4 0.0000 0.0000 0.5000 1
O O4 8 0.0120 0.5837 0.5526 1
O O5 8 0.1988 0.1750 0.2056 1
O O6 8 0.2177 0.6588 0.2075 1
O O7 8 0.2439 0.0095 0.7555 1
O O8 4 0.0058 0.7500 0.4502 1
] | 1.655 | 0.025 | 0.4142 | 0.0315 |
MP | Sr(GdSe2)2 | data_[Sr4Gd8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.9734]
_cell_length_b [8.9734]
_cell_length_c [8.9373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(GdSe2)2]
_chemical_formula_sum '[Sr4 Gd8 Se16]'
_cell_volume [719.6436]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Gd Gd1 8 0.1240 0.2500 0.1250 1
Se Se2 16 0.0742 0.1730 0.8124 1
] | 0.967 | 0.024 | 0.3088 | 0.0305 |
MP | Mn2P2C12S(O2F3)4 | data_[Mn8P8C48S4O32F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
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 [Pna2_1]
_cell_length_a [21.5504]
_cell_length_b [8.8123]
_cell_length_c [12.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Mn2P2C12S(O2F3)4]
_chemical_formula_sum '[Mn8 P8 C48 S4 O32 F48]'
_cell_volume [2396.2537]
_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
[
Mn Mn0 4 0.0933 0.2247 0.5272 1
Mn Mn1 4 0.1585 0.2588 0.8425 1
P P2 4 0.0229 0.2556 0.6671 1
P P3 4 0.1760 0.2627 0.6549 1
C C4 4 0.0197 0.5519 0.1618 1
C C5 4 0.0297 0.1957 0.4318 1
C C6 4 0.0502 0.8699 0.1563 1
C C7 4 0.0920 0.4318 0.4951 1
C C8 4 0.0942 0.0161 0.5568 1
C C9 4 0.1396 0.4663 0.8473 1
C C10 4 0.1450 0.2506 0.9864 1
C C11 4 0.1492 0.1996 0.4174 1
C C12 4 0.1650 0.0470 0.8396 1
C C13 4 0.2207 0.4430 0.6177 1
C C14 4 0.2409 0.2900 0.8715 1
C C15 4 0.2428 0.1252 0.6227 1
S S16 4 0.0475 0.2225 0.8204 1
O O17 4 0.0079 0.8224 0.8677 1
O O18 4 0.0908 0.5567 0.4681 1
O O19 4 0.0935 0.8869 0.5708 1
O O20 4 0.1253 0.5914 0.8577 1
O O21 4 0.1393 0.2466 0.0775 1
O O22 4 0.1673 0.9163 0.8416 1
O O23 4 0.1809 0.1863 0.3443 1
O O24 4 0.2081 0.8118 0.3960 1
F F25 4 0.0213 0.5599 0.6872 1
F F26 4 0.0328 0.0166 0.1394 1
F F27 4 0.0416 0.5218 0.0624 1
F F28 4 0.0682 0.5419 0.2299 1
F F29 4 0.0855 0.8671 0.2452 1
F F30 4 0.0868 0.8271 0.0734 1
F F31 4 0.1867 0.5673 0.6461 1
F F32 4 0.2101 0.6307 0.1945 1
F F33 4 0.2209 0.9796 0.6234 1
F F34 4 0.2234 0.9538 0.1672 1
F F35 4 0.2312 0.6492 0.0255 1
F F36 4 0.2318 0.4557 0.5113 1
] | 3.031 | 0.618 | 0.5507 | 0.3392 |
MP | LiGePt2 | data_[Li2Ge2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7301]
_cell_length_b [10.4201]
_cell_length_c [14.7316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiGePt2]
_chemical_formula_sum '[Li2 Ge2 Pt4]'
_cell_volume [1493.6095]
_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
Ge Ge1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2283 0.5000 0.5000 1
] | 0.256 | 1.962 | 0.1293 | 0.6504 |
MP | NaVAsO5 | data_[Na4V4As4O20]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8070]
_cell_length_b [8.8798]
_cell_length_c [7.2144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6102]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaVAsO5]
_chemical_formula_sum '[Na4 V4 As4 O20]'
_cell_volume [396.4634]
_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 0.2424 0.5775 0.2333 1
V V1 4 0.2557 0.2417 0.9828 1
As As2 4 0.2490 0.5659 0.7477 1
O O3 4 0.0524 0.6797 0.5772 1
O O4 4 0.1521 0.0428 0.3906 1
O O5 4 0.2482 0.1908 0.7492 1
O O6 4 0.3645 0.0412 0.1197 1
O O7 4 0.4322 0.6931 0.9065 1
] | 1.506 | 0.0 | 0.3945 | 0.0 |
MP | PbI2 | data_[Pb4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.6783]
_cell_length_b [4.6783]
_cell_length_c [31.5838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [PbI2]
_chemical_formula_sum '[Pb4 I8]'
_cell_volume [598.6478]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.3333 0.6667 0.7501 1
Pb Pb1 2 0.3333 0.6667 0.9999 1
I I2 2 0.0000 0.0000 0.0586 1
I I3 2 0.0000 0.0000 0.3091 1
I I4 2 0.3333 0.6667 0.1912 1
I I5 2 0.3333 0.6667 0.4410 1
] | 2.383 | 0.001 | 0.4946 | 0.0024 |
MP | Ca3Co2O7 | data_[Ca12Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.3052]
_cell_length_b [5.2946]
_cell_length_c [5.4057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca3Co2O7]
_chemical_formula_sum '[Ca12 Co8 O28]'
_cell_volume [552.5355]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1875 0.2420 0.2088 1
Ca Ca1 4 0.3148 0.2576 0.7072 1
Ca Ca2 4 0.4978 0.2570 0.8006 1
Co Co3 4 0.0974 0.2506 0.7507 1
Co Co4 4 0.4022 0.2486 0.2523 1
O O5 4 0.0838 0.0252 0.0679 1
O O6 4 0.1101 0.4785 0.4417 1
O O7 4 0.1973 0.1993 0.7564 1
O O8 4 0.3053 0.3003 0.2588 1
O O9 4 0.3871 0.0402 0.9622 1
O O10 4 0.4176 0.4577 0.5409 1
O O11 4 0.4976 0.1718 0.2330 1
] | 0.337 | 0.039 | 0.157 | 0.0447 |
Subsets and Splits
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