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 | AlH3NCl3 | data_[Al8H24N8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.1094]
_cell_length_b [10.4220]
_cell_length_c [11.7354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlH3NCl3]
_chemical_formula_sum '[Al8 H24 N8 Cl24]'
_cell_volume [1236.4443]
_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
[
Al Al0 8 0.1774 0.5978 0.6697 1
H H1 8 0.0135 0.2489 0.3559 1
H H2 8 0.0366 0.7043 0.5170 1
H H3 8 0.1189 0.6837 0.0865 1
N N4 8 0.0694 0.7305 0.5966 1
Cl Cl5 8 0.0538 0.0695 0.1687 1
Cl Cl6 8 0.1504 0.0736 0.5666 1
Cl Cl7 8 0.2217 0.6748 0.8341 1
] | 5.143 | 0.0 | 0.6802 | 0.0 |
MP | K3ClO | data_[K12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.2756]
_cell_length_b [10.4237]
_cell_length_c [10.4335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [K3ClO]
_chemical_formula_sum '[K12 Cl4 O4]'
_cell_volume [573.7561]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2059 0.0081 1
K K1 4 0.5000 0.2488 0.7738 1
K K2 2 0.0000 0.0000 0.2938 1
K K3 2 0.0000 0.0000 0.7057 1
Cl Cl4 2 0.5000 0.0000 0.4969 1
Cl Cl5 2 0.5000 0.0000 0.9990 1
O O6 4 0.0000 0.2490 0.7566 1
] | 1.026 | 0.007 | 0.3196 | 0.0115 |
MP | KAl(MoO4)2 | data_[K1Al1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6379]
_cell_length_b [5.6379]
_cell_length_c [7.3183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KAl(MoO4)2]
_chemical_formula_sum '[K1 Al1 Mo2 O8]'
_cell_volume [201.4545]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.3333 0.6667 0.2297 1
O O3 6 0.1571 0.3141 0.1543 1
O O4 2 0.3333 0.6667 0.4689 1
] | 3.889 | 0.0 | 0.6109 | 0.0 |
MP | Zr2P3H3O13 | data_[Zr4P6H6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8895]
_cell_length_b [8.9009]
_cell_length_c [9.4370]
_cell_angle_alpha [62.8856]
_cell_angle_beta [62.2924]
_cell_angle_gamma [60.3535]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2P3H3O13]
_chemical_formula_sum '[Zr4 P6 H6 O26]'
_cell_volume [549.2444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.1422 0.1518 0.5512 1
Zr Zr1 1 0.3493 0.3489 0.9416 1
Zr Zr2 1 0.6473 0.6433 0.0513 1
Zr Zr3 1 0.8476 0.8581 0.4422 1
P P4 1 0.0364 0.4709 0.7412 1
P P5 1 0.2485 0.9639 0.2439 1
P P6 1 0.4622 0.7469 0.7442 1
P P7 1 0.5352 0.2503 0.2493 1
P P8 1 0.7522 0.0305 0.7556 1
P P9 1 0.9631 0.5361 0.2485 1
H H10 1 0.0594 0.9659 0.0977 1
H H11 1 0.1596 0.9543 0.8851 1
H H12 1 0.4552 0.4849 0.4648 1
H H13 1 0.4929 0.5401 0.5911 1
H H14 1 0.6464 0.5245 0.3883 1
H H15 1 0.9357 0.0127 0.9778 1
O O16 1 0.0059 0.6454 0.5938 1
O O17 1 0.0475 0.0050 0.9811 1
O O18 1 0.0657 0.3130 0.6923 1
O O19 1 0.0801 0.9327 0.2641 1
O O20 1 0.1219 0.5158 0.0868 1
O O21 1 0.2062 0.4302 0.7788 1
O O22 1 0.2244 0.9843 0.4073 1
O O23 1 0.2583 0.1366 0.0965 1
O O24 1 0.2887 0.9203 0.7255 1
O O25 1 0.3689 0.2276 0.4050 1
O O26 1 0.4209 0.8007 0.2032 1
O O27 1 0.4330 0.5816 0.7582 1
O O28 1 0.4891 0.7165 0.9062 1
O O29 1 0.5025 0.2748 0.0918 1
O O30 1 0.5463 0.4830 0.4965 1
O O31 1 0.5630 0.4211 0.2229 1
O O32 1 0.5772 0.1903 0.8004 1
O O33 1 0.6251 0.7737 0.5888 1
O O34 1 0.7046 0.0800 0.2787 1
O O35 1 0.7411 0.8573 0.9031 1
O O36 1 0.7689 0.0107 0.5939 1
O O37 1 0.7836 0.5686 0.2267 1
O O38 1 0.8689 0.4913 0.8998 1
O O39 1 0.9196 0.0655 0.7268 1
O O40 1 0.9322 0.6977 0.2918 1
O O41 1 0.9946 0.3622 0.3961 1
] | 4.264 | 0.001 | 0.6335 | 0.0024 |
MP | Li2PdF6 | data_[Li4Pd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7447]
_cell_length_b [4.7447]
_cell_length_c [9.2558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Li2PdF6]
_chemical_formula_sum '[Li4 Pd2 F12]'
_cell_volume [208.3653]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3360 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1914 0.1914 0.1589 1
F F3 4 0.2089 0.2089 0.5000 1
] | 1.887 | 0.0 | 0.4424 | 0.0 |
MP | Pr30Ti24Se58I8O25 | data_[Pr120Ti96Se232I32O100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [23.5921]
_cell_length_b [23.5921]
_cell_length_c [23.5921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Pr30Ti24Se58I8O25]
_chemical_formula_sum '[Pr120 Ti96 Se232 I32 O100]'
_cell_volume [13131.1139]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 96 0.0852 0.2370 0.0852 1
Pr Pr1 24 0.0000 0.0000 0.3549 1
Ti Ti2 48 0.0000 0.1523 0.3477 1
Ti Ti3 24 0.0000 0.0000 0.0895 1
Ti Ti4 24 0.0000 0.2500 0.2500 1
Se Se5 96 0.0826 0.1976 0.3024 1
Se Se6 48 0.0000 0.1722 0.1722 1
Se Se7 32 0.0778 0.0778 0.0778 1
Se Se8 32 0.0825 0.0825 0.4175 1
Se Se9 24 0.0000 0.0000 0.1941 1
I I10 32 0.1733 0.1733 0.1733 1
O O11 96 0.0000 0.0876 0.2986 1
O O12 4 0.0000 0.0000 0.0000 1
] | 0.17 | 0.0 | 0.096 | 0.0 |
MP | CeMo5O8 | data_[Ce4Mo20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4697]
_cell_length_b [9.3902]
_cell_length_c [10.8096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeMo5O8]
_chemical_formula_sum '[Ce4 Mo20 O32]'
_cell_volume [803.6385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2806 0.0240 0.0072 1
Mo Mo1 4 0.0117 0.1467 0.5883 1
Mo Mo2 4 0.1930 0.1238 0.3639 1
Mo Mo3 4 0.2043 0.6490 0.2220 1
Mo Mo4 4 0.3961 0.6473 0.0178 1
Mo Mo5 4 0.4133 0.1312 0.6951 1
O O6 4 0.0158 0.2476 0.9139 1
O O7 4 0.0270 0.0009 0.7461 1
O O8 4 0.1907 0.7253 0.4006 1
O O9 4 0.2171 0.2264 0.1979 1
O O10 4 0.3694 0.7130 0.6637 1
O O11 4 0.3932 0.2452 0.5119 1
O O12 4 0.4099 0.5098 0.3531 1
O O13 4 0.4124 0.5015 0.8654 1
] | 0.152 | 0.336 | 0.0883 | 0.226 |
MP | CaLaAl3O7 | data_[Ca2La2Al6O14]
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
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2063]
_cell_length_b [7.8755]
_cell_length_c [7.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaLaAl3O7]
_chemical_formula_sum '[Ca2 La2 Al6 O14]'
_cell_volume [322.6908]
_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 0.0130 0.1653 0.9209 1
La La1 2 0.0134 0.8397 0.5953 1
Al Al2 2 0.4582 0.3566 0.1028 1
Al Al3 2 0.4611 0.6438 0.3896 1
Al Al4 2 0.4995 0.0005 0.2506 1
O O5 2 0.2024 0.1372 0.6019 1
O O6 2 0.2054 0.8550 0.8838 1
O O7 2 0.3031 0.1643 0.1651 1
O O8 2 0.3050 0.5870 0.5831 1
O O9 2 0.3093 0.4052 0.9061 1
O O10 2 0.3099 0.8408 0.3468 1
O O11 2 0.3162 0.5045 0.2433 1
] | 4.394 | 0.0 | 0.6409 | 0.0 |
MP | BeH8(IO5)2 | data_[Be4H32I8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.5690]
_cell_length_b [15.8897]
_cell_length_c [8.8805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [BeH8(IO5)2]
_chemical_formula_sum '[Be4 H32 I8 O40]'
_cell_volume [926.9372]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.2500 0.2500 0.3310 1
H H1 8 0.0065 0.6880 0.5399 1
H H2 8 0.0217 0.7097 0.0119 1
H H3 8 0.1164 0.1414 0.6963 1
H H4 8 0.1364 0.1350 0.1819 1
I I5 8 0.2364 0.5441 0.9312 1
O O6 8 0.0138 0.5941 0.4676 1
O O7 8 0.0348 0.2451 0.9211 1
O O8 8 0.0977 0.6407 0.8824 1
O O9 8 0.1434 0.5290 0.1242 1
O O10 8 0.2491 0.1592 0.2435 1
] | 3.889 | 0.0 | 0.6109 | 0.0 |
MP | Rb2TiO3 | data_[Rb16Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.0913]
_cell_length_b [12.1262]
_cell_length_c [13.5361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Rb2TiO3]
_chemical_formula_sum '[Rb16 Ti8 O24]'
_cell_volume [999.8386]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.0577 0.1369 1
Rb Rb1 8 0.0000 0.1328 0.5734 1
Ti Ti2 8 0.0000 0.2449 0.3294 1
O O3 8 0.0000 0.1024 0.3632 1
O O4 8 0.0000 0.1679 0.9356 1
O O5 8 0.2500 0.2251 0.7500 1
] | 3.864 | 0.0 | 0.6093 | 0.0 |
MP | WSeS | data_[W4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2537]
_cell_length_b [3.2537]
_cell_length_c [36.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [WSeS]
_chemical_formula_sum '[W4 Se4 S4]'
_cell_volume [337.8700]
_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
[
W W0 1 0.0000 0.0000 0.0939 1
W W1 1 0.0000 0.0000 0.4697 1
W W2 1 0.3333 0.6667 0.2818 1
W W3 1 0.3333 0.6667 0.6575 1
Se Se4 1 0.0000 0.0000 0.2354 1
Se Se5 1 0.0000 0.0000 0.3281 1
Se Se6 1 0.0000 0.0000 0.6112 1
Se Se7 1 0.0000 0.0000 0.7039 1
S S8 1 0.3333 0.6667 0.0518 1
S S9 1 0.3333 0.6667 0.1360 1
S S10 1 0.3333 0.6667 0.4276 1
S S11 1 0.3333 0.6667 0.5117 1
] | 0.792 | 0.015 | 0.2743 | 0.021 |
MP | Li2V3CrO8 | data_[Li8V12Cr4O32]
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 [Cc]
_cell_length_a [5.8834]
_cell_length_b [10.2501]
_cell_length_c [9.6221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2V3CrO8]
_chemical_formula_sum '[Li8 V12 Cr4 O32]'
_cell_volume [580.2306]
_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 0.0011 0.3330 0.3950 1
Li Li1 4 0.0016 0.0012 0.4963 1
V V2 4 0.0043 0.1701 0.7144 1
V V3 4 0.2451 0.4148 0.7088 1
V V4 4 0.2590 0.0829 0.2150 1
Cr Cr5 4 0.4993 0.1687 0.4854 1
O O6 4 0.0053 0.1625 0.1037 1
O O7 4 0.0087 0.0022 0.8115 1
O O8 4 0.2153 0.2549 0.8373 1
O O9 4 0.2485 0.0833 0.6046 1
O O10 4 0.2587 0.4146 0.1040 1
O O11 4 0.2788 0.7596 0.8393 1
O O12 4 0.4822 0.1715 0.0996 1
O O13 4 0.4922 0.0202 0.3391 1
] | 1.13 | 0.028 | 0.3376 | 0.0345 |
MP | NaTaO3 | data_[Na16Ta16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4976]
_cell_length_b [10.4976]
_cell_length_c [10.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaTaO3]
_chemical_formula_sum '[Na16 Ta16 O48]'
_cell_volume [1156.8281]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1250 0.1250 0.1250 1
Ta Ta1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.3051 1
] | 2.714 | 0.087 | 0.5246 | 0.0835 |
MP | Te2W | data_[Te4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5566]
_cell_length_b [3.5566]
_cell_length_c [25.0541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2W]
_chemical_formula_sum '[Te4 W2]'
_cell_volume [274.4597]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.3333 0.6667 0.2230 1
Te Te1 2 0.3333 0.6667 0.0780 1
W W2 2 0.3333 0.6667 0.8495 1
] | 1.042 | 0.044 | 0.3224 | 0.0492 |
MP | Li2VO3F | data_[Li16V8O24F8]
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 [Cc]
_cell_length_a [8.0333]
_cell_length_b [8.2983]
_cell_length_c [9.2979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2VO3F]
_chemical_formula_sum '[Li16 V8 O24 F8]'
_cell_volume [564.7454]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0711 0.3843 0.6343 1
Li Li1 4 0.3128 0.1145 0.6339 1
Li Li2 4 0.3199 0.3709 0.1402 1
Li Li3 4 0.4445 0.1094 0.3750 1
V V4 4 0.0287 0.1434 0.0987 1
V V5 4 0.4629 0.3441 0.8867 1
O O6 4 0.0489 0.1145 0.5962 1
O O7 4 0.0524 0.3515 0.1078 1
O O8 4 0.1587 0.1221 0.3522 1
O O9 4 0.3331 0.3769 0.6479 1
O O10 4 0.4422 0.3821 0.3979 1
O O11 4 0.4443 0.1409 0.8830 1
F F12 4 0.2001 0.3772 0.8642 1
F F13 4 0.3076 0.1234 0.1449 1
] | 2.476 | 0.091 | 0.5033 | 0.0864 |
MP | Sb2IrC3O3F13 | data_[Sb4Ir2C6O6F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
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 [P-1]
_cell_length_a [8.6615]
_cell_length_b [8.9340]
_cell_length_c [10.9134]
_cell_angle_alpha [69.3547]
_cell_angle_beta [77.1142]
_cell_angle_gamma [88.4659]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2IrC3O3F13]
_chemical_formula_sum '[Sb4 Ir2 C6 O6 F26]'
_cell_volume [769.1159]
_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 2 0.3197 0.2056 0.8388 1
Sb Sb1 2 0.3214 0.2483 0.3608 1
Ir Ir2 2 0.2187 0.6978 0.2965 1
C C3 2 0.1175 0.8917 0.2485 1
C C4 2 0.1986 0.7014 0.4818 1
C C5 2 0.2338 0.6853 0.1155 1
O O6 2 0.0530 0.0080 0.2210 1
O O7 2 0.1901 0.7059 0.5858 1
O O8 2 0.2379 0.6741 0.0144 1
F F9 2 0.0193 0.5699 0.3548 1
F F10 2 0.1009 0.2269 0.9074 1
F F11 2 0.1363 0.2131 0.5028 1
F F12 2 0.1918 0.3300 0.2341 1
F F13 2 0.2731 0.0605 0.7587 1
F F14 2 0.2979 0.0337 0.3677 1
F F15 2 0.3280 0.0233 0.9960 1
F F16 2 0.3311 0.3844 0.6772 1
F F17 2 0.3332 0.4837 0.3553 1
F F18 2 0.4011 0.3359 0.9174 1
F F19 2 0.4426 0.8189 0.2382 1
F F20 2 0.4546 0.2013 0.4842 1
F F21 2 0.4961 0.6974 0.7827 1
] | 2.821 | 0.111 | 0.5337 | 0.1005 |
MP | NbInCo2 | data_[Nb2In2Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.1390]
_cell_length_b [11.1305]
_cell_length_c [15.3507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NbInCo2]
_chemical_formula_sum '[Nb2 In2 Co4]'
_cell_volume [1561.5101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Co Co2 4 0.2213 0.0000 0.0000 1
] | 0.235 | 2.87 | 0.1216 | 0.7756 |
MP | CsIn(PO3)4 | data_[Cs12In12P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [15.1921]
_cell_length_b [15.1921]
_cell_length_c [15.1921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsIn(PO3)4]
_chemical_formula_sum '[Cs12 In12 P48 O144]'
_cell_volume [3506.3597]
_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
[
Cs Cs0 8 0.1591 0.1591 0.1591 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
In In2 8 0.1854 0.6854 0.8146 1
In In3 4 0.0000 0.0000 0.0000 1
P P4 24 0.0193 0.5795 0.7143 1
P P5 24 0.0462 0.7295 0.1678 1
O O6 24 0.0050 0.1761 0.8208 1
O O7 24 0.0116 0.1570 0.3035 1
O O8 24 0.0156 0.6386 0.4782 1
O O9 24 0.0569 0.7221 0.0612 1
O O10 24 0.0793 0.7281 0.8999 1
O O11 24 0.1389 0.7405 0.2038 1
] | 4.453 | 0.0 | 0.6442 | 0.0 |
MP | AlSiH9C3Cl2O | data_[Al4Si4H36C12Cl8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0742]
_cell_length_b [9.4297]
_cell_length_c [15.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlSiH9C3Cl2O]
_chemical_formula_sum '[Al4 Si4 H36 C12 Cl8 O4]'
_cell_volume [1011.9090]
_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 0.0335 0.5695 0.4301 1
Si Si1 4 0.1902 0.7337 0.6183 1
H H2 4 0.0410 0.5507 0.1617 1
H H3 4 0.0992 0.1138 0.4420 1
H H4 4 0.1173 0.1986 0.3427 1
H H5 4 0.2027 0.6009 0.7570 1
H H6 4 0.2964 0.6408 0.9979 1
H H7 4 0.3849 0.7339 0.7729 1
H H8 4 0.4189 0.5722 0.7202 1
H H9 4 0.4288 0.5839 0.1039 1
H H10 4 0.4885 0.7483 0.0614 1
C C11 4 0.0163 0.1467 0.3758 1
C C12 4 0.3100 0.6517 0.7268 1
C C13 4 0.3671 0.6778 0.0650 1
Cl Cl14 4 0.1527 0.2310 0.1378 1
Cl Cl15 4 0.2776 0.5254 0.3796 1
O O16 4 0.0904 0.5928 0.5497 1
] | 5.381 | 0.0 | 0.6916 | 0.0 |
MP | Bi15PO25 | data_[Bi180P12O300]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [14.6263]
_cell_length_b [14.6263]
_cell_length_c [44.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Bi15PO25]
_chemical_formula_sum '[Bi180 P12 O300]'
_cell_volume [8298.3484]
_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
[
Bi Bi0 9 0.0151 0.1617 0.0630 1
Bi Bi1 9 0.0158 0.1792 0.6632 1
Bi Bi2 9 0.0168 0.1825 0.2652 1
Bi Bi3 9 0.0186 0.1821 0.4629 1
Bi Bi4 9 0.0232 0.1821 0.8645 1
Bi Bi5 9 0.0471 0.4433 0.4491 1
Bi Bi6 9 0.0474 0.2624 0.9830 1
Bi Bi7 9 0.0515 0.4443 0.0508 1
Bi Bi8 9 0.0536 0.4513 0.8516 1
Bi Bi9 9 0.0540 0.4508 0.2498 1
Bi Bi10 9 0.0959 0.6998 0.0873 1
Bi Bi11 9 0.0972 0.7023 0.8897 1
Bi Bi12 9 0.1013 0.6969 0.4889 1
Bi Bi13 9 0.1036 0.7019 0.2892 1
Bi Bi14 9 0.1150 0.7077 0.6849 1
Bi Bi15 9 0.1510 0.1488 0.1314 1
Bi Bi16 9 0.1515 0.1486 0.5302 1
Bi Bi17 9 0.1528 0.1504 0.7295 1
Bi Bi18 9 0.1551 0.1458 0.3301 1
Bi Bi19 9 0.1561 0.1434 0.9361 1
P P20 3 0.0000 0.0000 0.2005 1
P P21 3 0.0000 0.0000 0.4000 1
P P22 3 0.0000 0.0000 0.5998 1
P P23 3 0.0000 0.0000 0.7999 1
O O24 9 0.0003 0.6300 0.0498 1
O O25 9 0.0007 0.3759 0.7489 1
O O26 9 0.0018 0.3788 0.3478 1
O O27 9 0.0042 0.6318 0.4506 1
O O28 9 0.0051 0.6340 0.6495 1
O O29 9 0.0056 0.6335 0.8505 1
O O30 9 0.0099 0.6329 0.2507 1
O O31 9 0.0414 0.8403 0.0846 1
O O32 9 0.0421 0.8353 0.8837 1
O O33 9 0.0434 0.8428 0.6827 1
O O34 9 0.0435 0.3334 0.4807 1
O O35 9 0.0441 0.3342 0.8814 1
O O36 9 0.0442 0.8423 0.4841 1
O O37 9 0.0445 0.8406 0.2840 1
O O38 9 0.0474 0.3387 0.2810 1
O O39 9 0.0633 0.5303 0.4932 1
O O40 9 0.0640 0.5326 0.8941 1
O O41 9 0.0644 0.5329 0.0935 1
O O42 9 0.0730 0.5365 0.2927 1
O O43 9 0.0839 0.5421 0.6917 1
O O44 9 0.1168 0.0583 0.5881 1
O O45 9 0.1169 0.0570 0.1884 1
O O46 9 0.1170 0.0602 0.7884 1
O O47 9 0.1170 0.0581 0.3884 1
O O48 9 0.1669 0.4538 0.9833 1
O O49 9 0.1669 0.4522 0.5847 1
O O50 9 0.1696 0.4540 0.1850 1
O O51 9 0.1700 0.4550 0.3845 1
O O52 9 0.1720 0.4582 0.7854 1
O O53 9 0.1800 0.0899 0.9818 1
O O54 3 0.0000 0.0000 0.0540 1
O O55 3 0.0000 0.0000 0.1218 1
O O56 3 0.0000 0.0000 0.2352 1
O O57 3 0.0000 0.0000 0.3192 1
O O58 3 0.0000 0.0000 0.4351 1
O O59 3 0.0000 0.0000 0.5196 1
O O60 3 0.0000 0.0000 0.6348 1
O O61 3 0.0000 0.0000 0.7188 1
O O62 3 0.0000 0.0000 0.8352 1
O O63 3 0.0000 0.0000 0.9255 1
] | 2.237 | 0.009 | 0.4802 | 0.014 |
MP | Bi17As5Pb5O43 | data_[Bi34As10Pb10O86]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [16.3542]
_cell_length_b [17.2188]
_cell_length_c [11.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1214]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Bi17As5Pb5O43]
_chemical_formula_sum '[Bi34 As10 Pb10 O86]'
_cell_volume [2453.8343]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1646 0.1582 0.9790 1
Bi Bi1 4 0.1818 0.1739 0.3456 1
Bi Bi2 4 0.1851 0.1690 0.6988 1
Bi Bi3 4 0.3248 0.3297 0.6431 1
Bi Bi4 4 0.3488 0.3197 0.9871 1
Bi Bi5 4 0.4996 0.1428 0.9948 1
Bi Bi6 2 0.0321 0.0000 0.3518 1
Bi Bi7 2 0.1304 0.5000 0.5963 1
Bi Bi8 2 0.1582 0.5000 0.9895 1
Bi Bi9 2 0.3299 0.0000 0.3036 1
Bi Bi10 2 0.4979 0.5000 0.6493 1
As As11 4 0.3142 0.3441 0.2941 1
As As12 4 0.4978 0.1526 0.6563 1
As As13 2 0.4814 0.5000 0.9710 1
Pb Pb14 4 0.0023 0.3348 0.3236 1
Pb Pb15 2 0.1575 0.5000 0.3154 1
Pb Pb16 2 0.3341 0.0000 0.6730 1
Pb Pb17 2 0.3394 0.0000 0.0054 1
O O18 4 0.0098 0.4075 0.1672 1
O O19 4 0.0122 0.2302 0.1475 1
O O20 4 0.0443 0.3997 0.8163 1
O O21 4 0.1055 0.2928 0.7072 1
O O22 4 0.1203 0.0935 0.7897 1
O O23 4 0.1610 0.0884 0.4639 1
O O24 4 0.1806 0.2593 0.4722 1
O O25 4 0.1820 0.4113 0.5263 1
O O26 4 0.1988 0.4074 0.1613 1
O O27 4 0.2545 0.2532 0.2428 1
O O28 4 0.2752 0.2031 0.9561 1
O O29 4 0.2996 0.0881 0.1466 1
O O30 4 0.3280 0.2612 0.8051 1
O O31 4 0.3298 0.0917 0.8183 1
O O32 4 0.3633 0.3760 0.4688 1
O O33 4 0.3813 0.2018 0.5956 1
O O34 4 0.3956 0.4180 0.8872 1
O O35 4 0.4062 0.3548 0.2717 1
O O36 4 0.4609 0.0885 0.5179 1
O O37 2 0.0222 0.5000 0.9731 1
O O38 2 0.0640 0.0000 0.9300 1
O O39 2 0.0670 0.0000 0.1669 1
O O40 2 0.0768 0.0000 0.5668 1
O O41 2 0.4857 0.0000 0.3565 1
] | 2.489 | 0.02 | 0.5045 | 0.0264 |
MP | Li3CrO4 | data_[Li6Cr2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.4023]
_cell_length_b [5.4633]
_cell_length_c [5.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li3CrO4]
_chemical_formula_sum '[Li6 Cr2 O8]'
_cell_volume [175.7794]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2469 0.6683 0.4912 1
Li Li1 2 0.0000 0.8403 0.9901 1
Cr Cr2 2 0.0000 0.1718 0.4989 1
O O3 4 0.2258 0.3155 0.3920 1
O O4 2 0.0000 0.1811 0.8427 1
O O5 2 0.0000 0.8719 0.3874 1
] | 1.15 | 0.0 | 0.3409 | 0.0 |
MP | CaAl2Si2(H2O5)2 | data_[Ca4Al8Si8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
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 [Cmcm]
_cell_length_a [5.8993]
_cell_length_b [8.9013]
_cell_length_c [13.2660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaAl2Si2(H2O5)2]
_chemical_formula_sum '[Ca4 Al8 Si8 H16 O40]'
_cell_volume [696.6194]
_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 0.3358 0.2500 1
Al Al1 8 0.2500 0.2500 0.0000 1
Si Si2 8 0.0000 0.0180 0.6326 1
H H3 8 0.0000 0.3374 0.6879 1
H H4 8 0.0000 0.4650 0.5634 1
O O5 16 0.2291 0.1185 0.6152 1
O O6 8 0.0000 0.1395 0.0652 1
O O7 8 0.0000 0.3566 0.5521 1
O O8 4 0.0000 0.0489 0.2500 1
O O9 4 0.0000 0.3980 0.7500 1
] | 5.138 | 0.025 | 0.68 | 0.0315 |
MP | La2B8O15 | data_[La4B16O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.2656]
_cell_length_b [4.2558]
_cell_length_c [12.6162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [La2B8O15]
_chemical_formula_sum '[La4 B16 O30]'
_cell_volume [444.6368]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1437 0.2648 0.9481 1
B B1 4 0.1072 0.2143 0.2044 1
B B2 4 0.2840 0.2691 0.7345 1
B B3 4 0.4048 0.2178 0.3733 1
B B4 4 0.4154 0.2922 0.5867 1
O O5 4 0.0290 0.2591 0.0789 1
O O6 4 0.1416 0.1210 0.7352 1
O O7 4 0.2755 0.3816 0.2642 1
O O8 4 0.2888 0.2271 0.6229 1
O O9 4 0.3401 0.1917 0.4605 1
O O10 4 0.4266 0.1221 0.8390 1
O O11 4 0.4450 0.3721 0.0915 1
O O12 2 0.0000 0.3473 0.2500 1
] | 4.428 | 0.023 | 0.6428 | 0.0295 |
MP | CdSb2Se3Br2 | data_[Cd4Sb8Se12Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.7484]
_cell_length_b [4.0941]
_cell_length_c [12.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdSb2Se3Br2]
_chemical_formula_sum '[Cd4 Sb8 Se12 Br8]'
_cell_volume [977.3574]
_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 0.1511 0.5000 0.4529 1
Sb Sb1 4 0.0472 0.0000 0.7849 1
Sb Sb2 4 0.2061 0.5000 0.0871 1
Se Se3 4 0.0370 0.5000 0.2176 1
Se Se4 4 0.1028 0.0000 0.0238 1
Se Se5 4 0.1789 0.5000 0.8631 1
Br Br6 4 0.1030 0.0000 0.5384 1
Br Br7 4 0.2102 0.0000 0.3529 1
] | 1.143 | 0.001 | 0.3397 | 0.0024 |
MP | LiSb4P7O24 | data_[Li2Sb8P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.0068]
_cell_length_b [11.0340]
_cell_length_c [11.6097]
_cell_angle_alpha [108.3410]
_cell_angle_beta [112.6058]
_cell_angle_gamma [104.2513]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiSb4P7O24]
_chemical_formula_sum '[Li2 Sb8 P14 O48]'
_cell_volume [1121.8702]
_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 0.4119 0.7330 0.3723 1
Sb Sb1 2 0.0129 0.6431 0.9300 1
Sb Sb2 2 0.0173 0.1920 0.5980 1
Sb Sb3 2 0.4766 0.3403 0.1103 1
Sb Sb4 2 0.4989 0.0942 0.2532 1
P P5 2 0.2023 0.6182 0.4261 1
P P6 2 0.2119 0.9512 0.2785 1
P P7 2 0.2144 0.2063 0.2362 1
P P8 2 0.2558 0.3930 0.5150 1
P P9 2 0.2600 0.4772 0.9496 1
P P10 2 0.2602 0.8337 0.8759 1
P P11 2 0.2607 0.0434 0.7647 1
O O12 2 0.0890 0.2222 0.1394 1
O O13 2 0.0994 0.6787 0.4505 1
O O14 2 0.1289 0.7050 0.8370 1
O O15 2 0.1319 0.0374 0.6453 1
O O16 2 0.1364 0.2733 0.4953 1
O O17 2 0.1497 0.0633 0.2416 1
O O18 2 0.1566 0.8243 0.1407 1
O O19 2 0.1580 0.9204 0.3725 1
O O20 2 0.1599 0.5370 0.9869 1
O O21 2 0.1655 0.5475 0.2727 1
O O22 2 0.1730 0.3483 0.8033 1
O O23 2 0.1906 0.5014 0.4826 1
O O24 2 0.1909 0.9125 0.7894 1
O O25 2 0.2959 0.3330 0.3939 1
O O26 2 0.3320 0.1771 0.9021 1
O O27 2 0.3334 0.2074 0.2010 1
O O28 2 0.3352 0.4362 0.0672 1
O O29 2 0.3463 0.9355 0.0321 1
O O30 2 0.3526 0.7857 0.8168 1
O O31 2 0.3619 0.7275 0.5079 1
O O32 2 0.3720 0.0204 0.7191 1
O O33 2 0.3801 0.0255 0.3577 1
O O34 2 0.3824 0.5910 0.9571 1
O O35 2 0.3975 0.4676 0.6517 1
] | 3.385 | 0.063 | 0.5771 | 0.0651 |
MP | MgAl2As2(HO)18 | data_[Mg1Al2As2H18O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4572]
_cell_length_b [7.0366]
_cell_length_c [10.5460]
_cell_angle_alpha [97.8404]
_cell_angle_beta [101.7041]
_cell_angle_gamma [109.8702]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgAl2As2(HO)18]
_chemical_formula_sum '[Mg1 Al2 As2 H18 O18]'
_cell_volume [363.5494]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.0000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
Al Al2 1 0.0000 0.5000 0.0000 1
As As3 2 0.4828 0.0739 0.8336 1
H H4 2 0.0220 0.0049 0.6224 1
H H5 2 0.0952 0.6889 0.8296 1
H H6 2 0.1653 0.4943 0.7796 1
H H7 2 0.1951 0.0551 0.2952 1
H H8 2 0.1954 0.5924 0.3953 1
H H9 2 0.3108 0.6005 0.5472 1
H H10 2 0.3182 0.3286 0.9916 1
H H11 2 0.4102 0.3521 0.6855 1
H H12 2 0.4413 0.4105 0.2382 1
O O13 2 0.0274 0.5317 0.8169 1
O O14 2 0.1285 0.2838 0.9948 1
O O15 2 0.1743 0.0410 0.3856 1
O O16 2 0.1942 0.9360 0.8759 1
O O17 2 0.2649 0.6828 0.4843 1
O O18 2 0.3064 0.0620 0.1526 1
O O19 2 0.3716 0.6829 0.0639 1
O O20 2 0.3887 0.0932 0.6718 1
O O21 2 0.3943 0.4908 0.6963 1
] | 3.995 | 0.015 | 0.6174 | 0.021 |
MP | Er6H40N8O49 | data_[Er6H40N8O49]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1994]
_cell_length_b [10.2557]
_cell_length_c [11.4072]
_cell_angle_alpha [95.4232]
_cell_angle_beta [108.8426]
_cell_angle_gamma [111.3302]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er6H40N8O49]
_chemical_formula_sum '[Er6 H40 N8 O49]'
_cell_volume [1021.0497]
_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
[
Er Er0 2 0.2641 0.5236 0.3841 1
Er Er1 2 0.3483 0.2413 0.4782 1
Er Er2 2 0.4814 0.5662 0.7069 1
H H3 2 0.0087 0.7578 0.7004 1
H H4 2 0.0170 0.9392 0.5934 1
H H5 2 0.0271 0.8015 0.9869 1
H H6 2 0.0342 0.4567 0.1303 1
H H7 2 0.0383 0.9304 0.9260 1
H H8 2 0.0446 0.0172 0.3087 1
H H9 2 0.0872 0.6478 0.7055 1
H H10 2 0.1575 0.3539 0.5532 1
H H11 2 0.1653 0.5996 0.1267 1
H H12 2 0.1933 0.2608 0.2118 1
H H13 2 0.2516 0.4189 0.0808 1
H H14 2 0.2582 0.1437 0.8503 1
H H15 2 0.2623 0.9386 0.3126 1
H H16 2 0.2697 0.0058 0.8892 1
H H17 2 0.3181 0.0626 0.2412 1
H H18 2 0.3547 0.1611 0.0666 1
H H19 2 0.3562 0.4210 0.0047 1
H H20 2 0.4100 0.7876 0.5907 1
H H21 2 0.4459 0.6765 0.2463 1
H H22 2 0.4879 0.8397 0.8580 1
N N23 2 0.1108 0.7205 0.3983 1
N N24 2 0.2445 0.5042 0.8155 1
N N25 2 0.3205 0.0216 0.6281 1
N N26 2 0.3232 0.7844 0.0411 1
O O27 2 0.0044 0.3408 0.2940 1
O O28 2 0.0345 0.7915 0.4018 1
O O29 2 0.0367 0.1568 0.0654 1
O O30 2 0.0582 0.1005 0.3686 1
O O31 2 0.0910 0.6089 0.4435 1
O O32 2 0.1441 0.4721 0.8601 1
O O33 2 0.1447 0.5065 0.1547 1
O O34 2 0.2046 0.7509 0.0696 1
O O35 2 0.2115 0.7554 0.3490 1
O O36 2 0.2325 0.0790 0.9049 1
O O37 2 0.2416 0.0967 0.6214 1
O O38 2 0.2545 0.3953 0.5426 1
O O39 2 0.2555 0.5908 0.7420 1
O O40 2 0.2685 0.0350 0.3020 1
O O41 2 0.2797 0.3212 0.2938 1
O O42 2 0.3071 0.9249 0.6875 1
O O43 2 0.3349 0.8543 0.9572 1
O O44 2 0.3424 0.4037 0.0842 1
O O45 2 0.3444 0.4509 0.8414 1
O O46 2 0.4114 0.0507 0.5698 1
O O47 2 0.4267 0.7457 0.0975 1
O O48 2 0.4319 0.1836 0.1554 1
O O49 2 0.4335 0.7077 0.5656 1
O O50 2 0.4639 0.6331 0.3202 1
O O51 1 0.5000 0.5000 0.5000 1
] | 2.943 | 0.0 | 0.5437 | 0.0 |
MP | Li4CoO4 | data_[Li16Co4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.4957]
_cell_length_b [6.6049]
_cell_length_c [8.0575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4CoO4]
_chemical_formula_sum '[Li16 Co4 O16]'
_cell_volume [398.9007]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0071 0.2649 0.5086 1
Li Li1 2 0.0161 0.2537 0.1657 1
Li Li2 2 0.4687 0.2594 0.6654 1
Li Li3 2 0.5119 0.2502 0.3394 1
Li Li4 2 0.9730 0.2492 0.8487 1
Li Li5 1 0.2518 0.0000 0.5631 1
Li Li6 1 0.2912 0.0000 0.1802 1
Li Li7 1 0.3172 0.5000 0.0093 1
Li Li8 1 0.6954 0.5000 0.9654 1
Li Li9 1 0.7491 0.0000 0.4434 1
Li Li10 1 0.7639 0.5000 0.2967 1
Co Co11 1 0.2334 0.0000 0.8729 1
Co Co12 1 0.2631 0.5000 0.3676 1
Co Co13 1 0.7374 0.5000 0.6226 1
Co Co14 1 0.7599 0.0000 0.1276 1
O O15 2 0.2057 0.2195 0.0045 1
O O16 2 0.2899 0.2644 0.4773 1
O O17 2 0.7194 0.2838 0.4862 1
O O18 2 0.7984 0.2413 0.0309 1
O O19 1 0.0316 0.5000 0.3011 1
O O20 1 0.0483 0.0000 0.7168 1
O O21 1 0.4274 0.0000 0.7492 1
O O22 1 0.4519 0.5000 0.2257 1
O O23 1 0.5524 0.0000 0.2413 1
O O24 1 0.5557 0.5000 0.7672 1
O O25 1 0.9524 0.0000 0.2857 1
O O26 1 0.9567 0.5000 0.7106 1
] | 0.308 | 0.104 | 0.1474 | 0.0957 |
MP | Ba8Zr3(SbO6)4 | data_[Ba16Zr6Sb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.3923]
_cell_length_b [8.3923]
_cell_length_c [16.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba8Zr3(SbO6)4]
_chemical_formula_sum '[Ba16 Zr6 Sb8 O48]'
_cell_volume [1188.4571]
_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 16 0.2334 0.2334 0.8818 1
Zr Zr1 4 0.0000 0.5000 0.2500 1
Zr Zr2 2 0.0000 0.0000 0.5000 1
Sb Sb3 4 0.0000 0.0000 0.2564 1
Sb Sb4 4 0.0000 0.5000 0.0000 1
O O5 16 0.0000 0.2459 0.2546 1
O O6 8 0.0000 0.2524 0.5000 1
O O7 8 0.0000 0.2706 0.0000 1
O O8 8 0.0000 0.5000 0.1239 1
O O9 4 0.0000 0.0000 0.1410 1
O O10 4 0.0000 0.0000 0.3741 1
] | 3.01 | 0.0 | 0.549 | 0.0 |
MP | Li2AgF3 | data_[Li8Ag4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4765]
_cell_length_b [9.4427]
_cell_length_c [5.5202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2AgF3]
_chemical_formula_sum '[Li8 Ag4 F12]'
_cell_volume [270.8656]
_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 0.1552 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.5000 1
Ag Ag3 4 0.0000 0.3225 0.0000 1
F F4 8 0.2437 0.3500 0.6939 1
F F5 4 0.1960 0.0000 0.7499 1
] | 2.245 | 0.094 | 0.481 | 0.0886 |
MP | NaH3O2 | data_[Na8H24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1119]
_cell_length_b [11.9161]
_cell_length_c [6.1527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH3O2]
_chemical_formula_sum '[Na8 H24 O16]'
_cell_volume [448.1002]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2060 0.0527 0.8685 1
Na Na1 4 0.2904 0.5532 0.8639 1
H H2 4 0.0595 0.6341 0.2775 1
H H3 4 0.1126 0.1298 0.4351 1
H H4 4 0.1229 0.7038 0.5711 1
H H5 4 0.3766 0.2025 0.5824 1
H H6 4 0.3938 0.6293 0.4239 1
H H7 4 0.4418 0.1292 0.2934 1
O O8 4 0.0458 0.6238 0.1142 1
O O9 4 0.1412 0.6245 0.5349 1
O O10 4 0.3613 0.1230 0.5462 1
O O11 4 0.4504 0.1203 0.1289 1
] | 4.435 | 0.003 | 0.6432 | 0.0058 |
MP | Li2AlCr2SbO8 | data_[Li12Al6Cr12Sb6O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8784]
_cell_length_b [5.8909]
_cell_length_c [28.7857]
_cell_angle_alpha [89.8581]
_cell_angle_beta [89.9518]
_cell_angle_gamma [60.1676]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2AlCr2SbO8]
_chemical_formula_sum '[Li12 Al6 Cr12 Sb6 O48]'
_cell_volume [864.7226]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0004 0.0006 0.3294 1
Li Li1 1 0.0026 0.9951 0.4980 1
Li Li2 1 0.3329 0.3335 0.6341 1
Li Li3 1 0.3332 0.3326 0.3010 1
Li Li4 1 0.3335 0.3326 0.9668 1
Li Li5 1 0.6662 0.6687 0.4692 1
Li Li6 1 0.6663 0.6677 0.8028 1
Li Li7 1 0.6677 0.6682 0.1351 1
Li Li8 1 0.9973 0.9978 0.1639 1
Li Li9 1 0.9998 0.0008 0.6619 1
Li Li10 1 0.9999 0.0006 0.8315 1
Li Li11 1 0.9999 0.0004 0.9945 1
Al Al12 1 0.3412 0.8301 0.5717 1
Al Al13 1 0.3414 0.8290 0.9048 1
Al Al14 1 0.8286 0.8302 0.5717 1
Al Al15 1 0.8291 0.3415 0.9048 1
Al Al16 1 0.8294 0.8291 0.2382 1
Al Al17 1 0.8294 0.8291 0.9048 1
Cr Cr18 1 0.1688 0.1709 0.7383 1
Cr Cr19 1 0.1691 0.6616 0.7383 1
Cr Cr20 1 0.1697 0.1695 0.0707 1
Cr Cr21 1 0.1698 0.6609 0.0707 1
Cr Cr22 1 0.1700 0.1700 0.4049 1
Cr Cr23 1 0.1706 0.6608 0.4051 1
Cr Cr24 1 0.3397 0.8302 0.2378 1
Cr Cr25 1 0.6602 0.1709 0.7383 1
Cr Cr26 1 0.6610 0.1696 0.0707 1
Cr Cr27 1 0.6614 0.1702 0.4049 1
Cr Cr28 1 0.8296 0.3406 0.5712 1
Cr Cr29 1 0.8303 0.3397 0.2379 1
Sb Sb30 1 0.3327 0.3331 0.1625 1
Sb Sb31 1 0.3332 0.3339 0.8305 1
Sb Sb32 1 0.3346 0.3312 0.4968 1
Sb Sb33 1 0.6645 0.6707 0.6618 1
Sb Sb34 1 0.6667 0.6665 0.9942 1
Sb Sb35 1 0.6684 0.6684 0.3288 1
O O36 1 0.0000 0.9997 0.9312 1
O O37 1 0.0002 0.9991 0.1024 1
O O38 1 0.0007 0.9995 0.4366 1
O O39 1 0.0088 0.9823 0.5991 1
O O40 1 0.0342 0.4828 0.7820 1
O O41 1 0.0346 0.4819 0.1141 1
O O42 1 0.0350 0.4815 0.4486 1
O O43 1 0.1576 0.6680 0.1995 1
O O44 1 0.1630 0.1634 0.1980 1
O O45 1 0.1644 0.1651 0.8676 1
O O46 1 0.1646 0.6711 0.8675 1
O O47 1 0.1674 0.6654 0.5340 1
O O48 1 0.1729 0.1544 0.5333 1
O O49 1 0.3284 0.8372 0.6981 1
O O50 1 0.3295 0.8356 0.0304 1
O O51 1 0.3305 0.8359 0.3648 1
O O52 1 0.3326 0.3351 0.7027 1
O O53 1 0.3335 0.3342 0.0351 1
O O54 1 0.3336 0.3348 0.3693 1
O O55 1 0.4818 0.0358 0.7820 1
O O56 1 0.4821 0.0350 0.1143 1
O O57 1 0.4829 0.4832 0.7819 1
O O58 1 0.4829 0.0348 0.4482 1
O O59 1 0.4835 0.4826 0.1146 1
O O60 1 0.4844 0.4818 0.4486 1
O O61 1 0.5119 0.5257 0.6134 1
O O62 1 0.5178 0.9645 0.6131 1
O O63 1 0.5179 0.5182 0.2810 1
O O64 1 0.5187 0.5188 0.9457 1
O O65 1 0.5192 0.9616 0.9457 1
O O66 1 0.5233 0.9641 0.2803 1
O O67 1 0.6583 0.6835 0.5381 1
O O68 1 0.6666 0.6669 0.8719 1
O O69 1 0.6679 0.1578 0.1996 1
O O70 1 0.6707 0.1652 0.8676 1
O O71 1 0.6728 0.1545 0.5332 1
O O72 1 0.6757 0.6756 0.2036 1
O O73 1 0.8345 0.8370 0.6981 1
O O74 1 0.8346 0.3311 0.6976 1
O O75 1 0.8351 0.8355 0.0304 1
O O76 1 0.8355 0.3292 0.0303 1
O O77 1 0.8360 0.8359 0.3651 1
O O78 1 0.8360 0.3303 0.3646 1
O O79 1 0.9621 0.5258 0.6134 1
O O80 1 0.9622 0.5189 0.9457 1
O O81 1 0.9645 0.5233 0.2803 1
O O82 1 0.9902 0.9900 0.2673 1
O O83 1 0.9995 0.0003 0.7700 1
] | 2.124 | 0.01 | 0.4685 | 0.0152 |
MP | Li5Ca9B7O21F2 | data_[Li5Ca9B7O21F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6098]
_cell_length_b [12.9656]
_cell_length_c [12.9663]
_cell_angle_alpha [60.1311]
_cell_angle_beta [88.4575]
_cell_angle_gamma [88.4653]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Ca9B7O21F2]
_chemical_formula_sum '[Li5 Ca9 B7 O21 F2]'
_cell_volume [526.0020]
_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 0.0304 0.9075 0.0458 1
Li Li1 1 0.0459 0.3863 0.8919 1
Li Li2 1 0.0595 0.8092 0.7533 1
Li Li3 1 0.1004 0.0627 0.3664 1
Li Li4 1 0.5627 0.4737 0.4149 1
Ca Ca5 1 0.0407 0.6368 0.4715 1
Ca Ca6 1 0.0546 0.2403 0.6136 1
Ca Ca7 1 0.0837 0.4862 0.2163 1
Ca Ca8 1 0.5120 0.9073 0.2550 1
Ca Ca9 1 0.5351 0.1818 0.8861 1
Ca Ca10 1 0.5458 0.6104 0.7309 1
Ca Ca11 1 0.5574 0.7462 0.9832 1
Ca Ca12 1 0.5729 0.0078 0.5876 1
Ca Ca13 1 0.6296 0.2734 0.1585 1
B B14 1 0.0481 0.8343 0.5115 1
B B15 1 0.0518 0.9979 0.8153 1
B B16 1 0.0582 0.1168 0.1027 1
B B17 1 0.0768 0.5279 0.9791 1
B B18 1 0.5395 0.4128 0.6891 1
B B19 1 0.5485 0.7066 0.2224 1
B B20 1 0.5899 0.2395 0.3922 1
O O21 1 0.0047 0.0047 0.1187 1
O O22 1 0.0109 0.8592 0.3944 1
O O23 1 0.0366 0.5523 0.8639 1
O O24 1 0.0465 0.7166 0.6025 1
O O25 1 0.0472 0.0920 0.8389 1
O O26 1 0.0481 0.8809 0.9061 1
O O27 1 0.0599 0.0236 0.6972 1
O O28 1 0.0710 0.6183 0.0077 1
O O29 1 0.0894 0.9250 0.5376 1
O O30 1 0.1211 0.4103 0.0723 1
O O31 1 0.1853 0.1287 0.1963 1
O O32 1 0.5315 0.8196 0.1232 1
O O33 1 0.5327 0.3965 0.8038 1
O O34 1 0.5412 0.3123 0.6764 1
O O35 1 0.5446 0.6938 0.3356 1
O O36 1 0.5456 0.5268 0.5924 1
O O37 1 0.5635 0.2218 0.5065 1
O O38 1 0.5687 0.6069 0.2089 1
O O39 1 0.5922 0.3524 0.2927 1
O O40 1 0.6139 0.1411 0.3756 1
O O41 1 0.9862 0.2169 0.9941 1
F F42 1 0.0628 0.4542 0.4340 1
F F43 1 0.5592 0.7887 0.7681 1
] | 4.2 | 0.002 | 0.6298 | 0.0042 |
MP | K4GeH4N2O3 | data_[K16Ge4H16N8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1130]
_cell_length_b [6.5355]
_cell_length_c [12.4428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4GeH4N2O3]
_chemical_formula_sum '[K16 Ge4 H16 N8 O12]'
_cell_volume [867.4665]
_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 0.1515 0.6792 0.0976 1
K K1 4 0.1940 0.1208 0.3220 1
K K2 4 0.3675 0.6058 0.3856 1
K K3 4 0.4880 0.6225 0.1468 1
Ge Ge4 4 0.3031 0.1947 0.0990 1
H H5 4 0.0258 0.6942 0.8291 1
H H6 4 0.0714 0.1813 0.0600 1
H H7 4 0.0733 0.5811 0.3080 1
H H8 4 0.1120 0.0725 0.9577 1
N N9 4 0.1071 0.7247 0.3341 1
N N10 4 0.1279 0.2012 0.0079 1
O O11 4 0.3081 0.1222 0.7049 1
O O12 4 0.3429 0.5516 0.6574 1
O O13 4 0.3908 0.2319 0.5060 1
] | 2.688 | 0.0 | 0.5224 | 0.0 |
MP | HfTiOs2 | data_[Hf2Ti2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.3685]
_cell_length_b [11.0445]
_cell_length_c [15.6604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfTiOs2]
_chemical_formula_sum '[Hf2 Ti2 Os4]'
_cell_volume [1620.4058]
_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
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Os Os2 4 0.2404 0.0000 0.0000 1
] | 0.174 | 4.437 | 0.0977 | 0.928 |
MP | TaNb2Re | data_[Ta2Nb4Re2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2781]
_cell_length_b [12.0196]
_cell_length_c [16.5666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaNb2Re]
_chemical_formula_sum '[Ta2 Nb4 Re2]'
_cell_volume [1847.4830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2439 0.5000 0.5000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.321 | 4.852 | 0.1518 | 0.9601 |
MP | Cs6Si2O7 | data_[Cs12Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [7.2897]
_cell_length_b [9.6444]
_cell_length_c [12.2329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.5661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs6Si2O7]
_chemical_formula_sum '[Cs12 Si4 O14]'
_cell_volume [690.7544]
_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 0.1112 0.7240 0.7272 1
Cs Cs1 4 0.2942 0.0272 0.5448 1
Cs Cs2 4 0.4791 0.6441 0.5969 1
Si Si3 4 0.1585 0.1285 0.1178 1
O O4 4 0.0047 0.7314 0.9378 1
O O5 4 0.2227 0.0755 0.2653 1
O O6 4 0.3895 0.1540 0.1245 1
O O7 2 0.0000 0.0000 0.0000 1
] | 3.162 | 0.0 | 0.5608 | 0.0 |
MP | NaGa6AgTe10 | data_[Na4Ga24Ag4Te40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.7166]
_cell_length_b [14.7898]
_cell_length_c [10.4614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6160]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaGa6AgTe10]
_chemical_formula_sum '[Na4 Ga24 Ag4 Te40]'
_cell_volume [2276.8572]
_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 0.0000 0.2391 0.0000 1
Na Na1 2 0.0000 0.4991 0.5000 1
Ga Ga2 4 0.0427 0.2098 0.6604 1
Ga Ga3 4 0.0438 0.7055 0.1656 1
Ga Ga4 4 0.1404 0.0193 0.4248 1
Ga Ga5 4 0.2072 0.6328 0.8790 1
Ga Ga6 4 0.2253 0.3478 0.8400 1
Ga Ga7 4 0.2468 0.5866 0.2505 1
Ag Ag8 4 0.1505 0.8494 0.6991 1
Te Te9 4 0.0567 0.3740 0.7554 1
Te Te10 4 0.0852 0.0826 0.8262 1
Te Te11 4 0.0941 0.6641 0.6828 1
Te Te12 4 0.1198 0.5513 0.0703 1
Te Te13 4 0.1290 0.1993 0.4320 1
Te Te14 4 0.1707 0.9998 0.1707 1
Te Te15 4 0.1807 0.7489 0.3281 1
Te Te16 4 0.2118 0.2907 0.0820 1
Te Te17 4 0.2212 0.4623 0.4291 1
Te Te18 2 0.0000 0.8293 0.0000 1
Te Te19 2 0.0000 0.9188 0.5000 1
] | 0.844 | 0.016 | 0.285 | 0.0221 |
MP | KNO3 | data_[K2N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6411]
_cell_length_b [5.4567]
_cell_length_c [7.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KNO3]
_chemical_formula_sum '[K2 N2 O6]'
_cell_volume [172.7028]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2224 0.7500 0.7641 1
N N1 2 0.1830 0.7500 0.2276 1
O O2 4 0.2664 0.5485 0.1691 1
O O3 2 0.0099 0.7500 0.3423 1
] | 2.976 | 0.007 | 0.5463 | 0.0115 |
MP | CsCdF3 | data_[Cs1Cd1F3]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5629]
_cell_length_b [4.5629]
_cell_length_c [4.5629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsCdF3]
_chemical_formula_sum '[Cs1 Cd1 F3]'
_cell_volume [94.9970]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 3.286 | 0.0 | 0.57 | 0.0 |
MP | RuSN4(ClO)2 | data_[Ru4S4N16Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.4679]
_cell_length_b [5.0895]
_cell_length_c [14.0043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RuSN4(ClO)2]
_chemical_formula_sum '[Ru4 S4 N16 Cl8 O8]'
_cell_volume [1173.7589]
_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
[
Ru Ru0 4 0.0975 0.2500 0.1842 1
S S1 4 0.1865 0.2500 0.4760 1
N N2 8 0.0456 0.0275 0.2983 1
N N3 8 0.1571 0.5197 0.1604 1
Cl Cl4 4 0.0081 0.7500 0.9184 1
Cl Cl5 4 0.0296 0.7500 0.3355 1
O O6 4 0.1603 0.2500 0.5747 1
O O7 4 0.2277 0.7500 0.9536 1
] | 0.504 | 1.206 | 0.2061 | 0.5049 |
MP | La2O3 | data_[La2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9383]
_cell_length_b [3.9383]
_cell_length_c [6.1803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2O3]
_chemical_formula_sum '[La2 O3]'
_cell_volume [83.0169]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.2471 1
O O1 2 0.3333 0.6667 0.6454 1
O O2 1 0.0000 0.0000 0.0000 1
] | 3.825 | 0.0 | 0.6068 | 0.0 |
MP | NaSc(BH4)4 | data_[Na4Sc4B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.2270]
_cell_length_b [11.8111]
_cell_length_c [8.7349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaSc(BH4)4]
_chemical_formula_sum '[Na4 Sc4 B16 H64]'
_cell_volume [848.7723]
_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 0.0000 0.0000 1
Sc Sc1 4 0.0000 0.3593 0.7500 1
B B2 8 0.0000 0.2483 0.5335 1
B B3 8 0.2302 0.4737 0.7500 1
H H4 16 0.1210 0.2316 0.6150 1
H H5 16 0.1456 0.4928 0.6364 1
H H6 8 0.0000 0.1926 0.0818 1
H H7 8 0.0000 0.3504 0.5018 1
H H8 8 0.1491 0.0320 0.7500 1
H H9 8 0.2370 0.1285 0.2500 1
] | 4.866 | 0.0 | 0.6663 | 0.0 |
MP | GdSBr | data_[Gd4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8397]
_cell_length_b [6.9698]
_cell_length_c [6.8216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdSBr]
_chemical_formula_sum '[Gd4 S4 Br4]'
_cell_volume [320.9622]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.3187 0.5353 0.7104 1
S S1 4 0.4457 0.2398 0.4918 1
Br Br2 4 0.0847 0.6160 0.2873 1
] | 1.646 | 0.085 | 0.413 | 0.082 |
MP | Na4NiP2O7F2 | data_[Na16Ni4P8O28F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1574]
_cell_length_b [15.1506]
_cell_length_c [7.8605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na4NiP2O7F2]
_chemical_formula_sum '[Na16 Ni4 P8 O28 F8]'
_cell_volume [852.3781]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.1388 0.4515 1
Na Na1 8 0.2500 0.0164 0.7500 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
P P3 8 0.0000 0.1529 0.0300 1
O O4 16 0.1791 0.1498 0.9212 1
O O5 8 0.0000 0.0855 0.1732 1
O O6 4 0.0000 0.2500 0.1282 1
F F7 4 0.0000 0.0000 0.5000 1
F F8 4 0.0000 0.2500 0.6339 1
] | 4.258 | 0.0 | 0.6332 | 0.0 |
MP | Cu3P4Se4Br3 | data_[Cu36P48Se48Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [19.2882]
_cell_length_b [6.5073]
_cell_length_c [34.0613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1274]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Cu3P4Se4Br3]
_chemical_formula_sum '[Cu36 P48 Se48 Br36]'
_cell_volume [4275.1377]
_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
[
Cu Cu0 2 0.1232 0.9651 0.2646 1
Cu Cu1 2 0.1239 0.7636 0.5979 1
Cu Cu2 2 0.1241 0.7390 0.9298 1
Cu Cu3 2 0.1693 0.4522 0.1981 1
Cu Cu4 2 0.1717 0.2490 0.5322 1
Cu Cu5 2 0.1753 0.2311 0.8644 1
Cu Cu6 2 0.1982 0.2523 0.9858 1
Cu Cu7 2 0.2009 0.4695 0.3196 1
Cu Cu8 2 0.2010 0.2772 0.6523 1
Cu Cu9 2 0.3029 0.7498 0.5253 1
Cu Cu10 2 0.3039 0.7349 0.8584 1
Cu Cu11 2 0.3046 0.9517 0.1909 1
Cu Cu12 2 0.3212 0.7489 0.9797 1
Cu Cu13 2 0.3226 0.9702 0.3126 1
Cu Cu14 2 0.3241 0.7728 0.6462 1
Cu Cu15 2 0.3726 0.4673 0.2488 1
Cu Cu16 2 0.3743 0.2702 0.5820 1
Cu Cu17 2 0.3745 0.2461 0.9165 1
P P18 2 0.0114 0.8987 0.2606 1
P P19 2 0.0148 0.8627 0.5938 1
P P20 2 0.0152 0.8397 0.9273 1
P P21 2 0.0605 0.1402 0.7199 1
P P22 2 0.0681 0.1438 0.3853 1
P P23 2 0.0687 0.1054 0.0610 1
P P24 2 0.1220 0.3054 0.4750 1
P P25 2 0.1233 0.3688 0.1414 1
P P26 2 0.1255 0.2954 0.8075 1
P P27 2 0.1378 0.3554 0.0371 1
P P28 2 0.1397 0.4133 0.3731 1
P P29 2 0.1427 0.3735 0.7050 1
P P30 2 0.3577 0.8059 0.4699 1
P P31 2 0.3579 0.8684 0.1364 1
P P32 2 0.3580 0.8000 0.8031 1
P P33 2 0.3775 0.8486 0.0328 1
P P34 2 0.3776 0.8675 0.7005 1
P P35 2 0.3787 0.9052 0.3677 1
P P36 2 0.4408 0.6069 0.0642 1
P P37 2 0.4459 0.6421 0.3900 1
P P38 2 0.4553 0.6447 0.7260 1
P P39 2 0.4831 0.3500 0.9165 1
P P40 2 0.4833 0.3704 0.5803 1
P P41 2 0.4851 0.4106 0.2472 1
Se Se42 2 0.0124 0.4810 0.1325 1
Se Se43 2 0.0124 0.4391 0.4701 1
Se Se44 2 0.0208 0.4612 0.8030 1
Se Se45 2 0.0378 0.5394 0.0250 1
Se Se46 2 0.0399 0.6063 0.3676 1
Se Se47 2 0.0525 0.6040 0.6975 1
Se Se48 2 0.0987 0.9937 0.7747 1
Se Se49 2 0.1073 0.0016 0.4404 1
Se Se50 2 0.1130 0.0307 0.1196 1
Se Se51 2 0.1894 0.5002 0.0917 1
Se Se52 2 0.1916 0.4815 0.4324 1
Se Se53 2 0.1979 0.4484 0.7633 1
Se Se54 2 0.3014 0.9399 0.7503 1
Se Se55 2 0.3048 0.9721 0.4186 1
Se Se56 2 0.3074 0.9897 0.0803 1
Se Se57 2 0.3804 0.5306 0.1177 1
Se Se58 2 0.3876 0.5008 0.4392 1
Se Se59 2 0.3988 0.4985 0.7754 1
Se Se60 2 0.4595 0.9771 0.8111 1
Se Se61 2 0.4643 0.9516 0.4784 1
Se Se62 2 0.4657 0.1082 0.7039 1
Se Se63 2 0.4685 0.9925 0.1390 1
Se Se64 2 0.4773 0.1045 0.3740 1
Se Se65 2 0.4782 0.0423 0.0308 1
Br Br66 2 0.1225 0.3604 0.2636 1
Br Br67 2 0.1241 0.3712 0.5954 1
Br Br68 2 0.1250 0.3480 0.9273 1
Br Br69 2 0.1814 0.8584 0.5341 1
Br Br70 2 0.1818 0.8402 0.8664 1
Br Br71 2 0.1838 0.8402 0.2038 1
Br Br72 2 0.1967 0.8579 0.9857 1
Br Br73 2 0.1981 0.8687 0.3202 1
Br Br74 2 0.1991 0.8823 0.6525 1
Br Br75 2 0.2942 0.3404 0.1971 1
Br Br76 2 0.2965 0.3586 0.5271 1
Br Br77 2 0.2998 0.3425 0.8605 1
Br Br78 2 0.3211 0.3565 0.9804 1
Br Br79 2 0.3233 0.3685 0.3139 1
Br Br80 2 0.3239 0.3803 0.6464 1
Br Br81 2 0.3744 0.8529 0.9163 1
Br Br82 2 0.3746 0.8755 0.5823 1
Br Br83 2 0.3760 0.8641 0.2501 1
] | 1.378 | 0.0 | 0.3764 | 0.0 |
MP | VAgHgO4 | data_[V4Ag4Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5946]
_cell_length_b [5.5838]
_cell_length_c [7.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VAgHgO4]
_chemical_formula_sum '[V4 Ag4 Hg4 O16]'
_cell_volume [423.7652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1868 0.5034 0.2301 1
Ag Ag1 4 0.1380 0.4899 0.7215 1
Hg Hg2 2 0.0000 0.0089 0.0000 1
Hg Hg3 2 0.0000 0.9729 0.5000 1
O O4 4 0.1187 0.3825 0.4078 1
O O5 4 0.1337 0.3537 0.0250 1
O O6 4 0.1391 0.9465 0.7324 1
O O7 4 0.1429 0.8078 0.2119 1
] | 1.22 | 0.03 | 0.3523 | 0.0364 |
MP | YCdB | data_[Y4Cd4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1348]
_cell_length_b [6.1348]
_cell_length_c [6.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YCdB]
_chemical_formula_sum '[Y4 Cd4 B4]'
_cell_volume [230.8924]
_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
Cd Cd1 4 0.0000 0.0000 0.0000 1
B B2 4 0.2500 0.2500 0.7500 1
] | 0.432 | 0.383 | 0.186 | 0.2473 |
MP | Y2GeI2 | data_[Y6Ge3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2632]
_cell_length_b [4.2632]
_cell_length_c [32.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Y2GeI2]
_chemical_formula_sum '[Y6 Ge3 I6]'
_cell_volume [507.0065]
_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
[
Y Y0 6 0.0000 0.0000 0.3820 1
Ge Ge1 3 0.0000 0.0000 0.0000 1
I I2 6 0.0000 0.0000 0.2221 1
] | 0.167 | 0.0 | 0.0947 | 0.0 |
MP | LaTh4OF19 | data_[La2Th8O2F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.3559]
_cell_length_b [8.2652]
_cell_length_c [12.2383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaTh4OF19]
_chemical_formula_sum '[La2 Th8 O2 F38]'
_cell_volume [710.1896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.2956 0.7500 0.6159 1
Th Th1 4 0.1369 0.0003 0.2734 1
Th Th2 2 0.3192 0.2500 0.6149 1
Th Th3 2 0.3473 0.7500 0.9988 1
O O4 2 0.2791 0.2500 1.0000 1
F F5 4 0.1066 0.5827 0.8829 1
F F6 4 0.1614 0.0161 0.6743 1
F F7 4 0.2251 0.5834 0.1171 1
F F8 4 0.2364 0.0038 0.4769 1
F F9 4 0.4867 0.0047 0.3276 1
F F10 2 0.0068 0.7500 0.4546 1
F F11 2 0.0217 0.2500 0.7817 1
F F12 2 0.0270 0.2500 0.3396 1
F F13 2 0.2433 0.2500 0.2183 1
F F14 2 0.3152 0.7500 0.3407 1
F F15 2 0.3823 0.7500 0.8177 1
F F16 2 0.4309 0.2500 0.8097 1
F F17 2 0.4352 0.2500 0.4599 1
F F18 2 0.5000 0.0000 0.0000 1
] | 1.154 | 0.103 | 0.3416 | 0.095 |
MP | SrLi2SiO4 | data_[Sr3Li6Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0812]
_cell_length_b [5.0812]
_cell_length_c [12.5812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [SrLi2SiO4]
_chemical_formula_sum '[Sr3 Li6 Si3 O12]'
_cell_volume [281.3121]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.4193 0.1667 1
Li Li1 6 0.0721 0.4080 0.9213 1
Si Si2 3 0.0000 0.2773 0.6667 1
O O3 6 0.0358 0.4852 0.5603 1
O O4 6 0.0666 0.7610 0.9960 1
] | 4.604 | 0.0 | 0.6525 | 0.0 |
MP | CoH14C3NCl3O2 | data_[Co4H56C12N4Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.8767]
_cell_length_b [7.2812]
_cell_length_c [8.2460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoH14C3NCl3O2]
_chemical_formula_sum '[Co4 H56 C12 N4 Cl12 O8]'
_cell_volume [1013.2856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0162 0.6006 0.6859 1
H H2 8 0.0388 0.5741 0.3112 1
H H3 8 0.1340 0.1261 0.5089 1
H H4 8 0.1894 0.5381 0.2885 1
H H5 8 0.2155 0.5739 0.8059 1
H H6 8 0.2304 0.0797 0.1173 1
H H7 4 0.1288 0.2500 0.2445 1
H H8 4 0.2250 0.2500 0.5438 1
C C9 8 0.2256 0.0785 0.2495 1
C C10 4 0.1680 0.2500 0.4796 1
N N11 4 0.1839 0.2500 0.3014 1
Cl Cl12 4 0.0818 0.7500 0.5020 1
Cl Cl13 4 0.0952 0.2500 0.9353 1
Cl Cl14 4 0.0969 0.7500 0.9944 1
O O15 8 0.0249 0.0377 0.2485 1
] | 2.637 | 0.055 | 0.5179 | 0.0585 |
MP | Cr2(Se2O5)3 | data_[Cr8Se24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [11.1834]
_cell_length_b [11.6449]
_cell_length_c [15.6395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr2(Se2O5)3]
_chemical_formula_sum '[Cr8 Se24 O60]'
_cell_volume [1553.2743]
_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
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
Cr Cr2 2 0.5000 0.0000 0.0000 1
Cr Cr3 2 0.5000 0.0000 0.5000 1
Se Se4 4 0.1193 0.0333 0.2582 1
Se Se5 4 0.1645 0.0468 0.7531 1
Se Se6 4 0.1693 0.7462 0.5807 1
Se Se7 4 0.2985 0.1307 0.5495 1
Se Se8 4 0.3432 0.1072 0.1092 1
Se Se9 4 0.3868 0.7476 0.5151 1
O O10 4 0.0331 0.0719 0.7835 1
O O11 4 0.0383 0.6611 0.9752 1
O O12 4 0.0466 0.5467 0.1426 1
O O13 4 0.1300 0.6242 0.5044 1
O O14 4 0.1427 0.1174 0.0139 1
O O15 4 0.1489 0.5164 0.6710 1
O O16 4 0.2305 0.0430 0.5976 1
O O17 4 0.2663 0.5292 0.8846 1
O O18 4 0.2924 0.5498 0.3540 1
O O19 4 0.3489 0.7107 0.1102 1
O O20 4 0.3828 0.2447 0.6585 1
O O21 4 0.3902 0.1176 0.0247 1
O O22 4 0.4633 0.1568 0.4295 1
O O23 4 0.4729 0.0686 0.6056 1
O O24 4 0.4851 0.6230 0.5830 1
] | 0.018 | 0.104 | 0.0168 | 0.0957 |
MP | Na3FePCO7 | data_[Na6Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3010]
_cell_length_b [6.7275]
_cell_length_c [9.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na3FePCO7]
_chemical_formula_sum '[Na6 Fe2 P2 C2 O14]'
_cell_volume [321.0029]
_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 0.0025 0.9843 0.5025 1
Na Na1 2 0.4424 0.7244 0.6651 1
Na Na2 2 0.4925 0.9896 0.9950 1
Fe Fe3 2 0.0297 0.2380 0.7982 1
P P4 2 0.0148 0.2373 0.1564 1
C C5 2 0.4993 0.2381 0.6538 1
O O6 2 0.0698 0.5525 0.7507 1
O O7 2 0.0824 0.9221 0.7552 1
O O8 2 0.1235 0.7319 0.9979 1
O O9 2 0.2631 0.7344 0.3861 1
O O10 2 0.3025 0.2409 0.1346 1
O O11 2 0.3233 0.2367 0.5524 1
O O12 2 0.4382 0.2438 0.7927 1
] | 3.739 | 0.015 | 0.6012 | 0.021 |
MP | Ba2CuAg3(SnS4)2 | data_[Ba2Cu1Ag3Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4950]
_cell_length_b [6.5154]
_cell_length_c [10.7869]
_cell_angle_alpha [79.8986]
_cell_angle_beta [79.6622]
_cell_angle_gamma [68.0275]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2CuAg3(SnS4)2]
_chemical_formula_sum '[Ba2 Cu1 Ag3 Sn2 S8]'
_cell_volume [413.5091]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5002 0.5004 0.4985 1
Ba Ba1 1 0.9988 0.9989 0.0007 1
Cu Cu2 1 0.9030 0.9016 0.4026 1
Ag Ag3 1 0.0980 0.1007 0.5953 1
Ag Ag4 1 0.4010 0.4018 0.9015 1
Ag Ag5 1 0.5975 0.5942 0.0997 1
Sn Sn6 1 0.2458 0.2485 0.2539 1
Sn Sn7 1 0.7540 0.7516 0.7462 1
S S8 1 0.0388 0.4377 0.4366 1
S S9 1 0.0724 0.4584 0.0660 1
S S10 1 0.1341 0.7450 0.7330 1
S S11 1 0.2245 0.8760 0.2782 1
S S12 1 0.5390 0.9243 0.9350 1
S S13 1 0.6039 0.9542 0.5497 1
S S14 1 0.6296 0.2347 0.2366 1
S S15 1 0.7594 0.3720 0.7665 1
] | 0.877 | 0.009 | 0.2916 | 0.014 |
MP | Ti4FeBiPb4O15 | data_[Ti8Fe2Bi2Pb8O30]
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
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [5.4506]
_cell_length_b [27.1567]
_cell_length_c [4.7332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Ti4FeBiPb4O15]
_chemical_formula_sum '[Ti8 Fe2 Bi2 Pb8 O30]'
_cell_volume [700.6132]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.1022 0.4734 1
Ti Ti1 4 0.0000 0.3001 0.4718 1
Fe Fe2 2 0.0000 0.5000 0.4746 1
Bi Bi3 2 0.0000 0.0000 0.0739 1
Pb Pb4 4 0.0000 0.2008 0.0246 1
Pb Pb5 4 0.0000 0.4051 0.0120 1
O O6 8 0.2408 0.0497 0.3476 1
O O7 8 0.2491 0.3502 0.3695 1
O O8 4 0.0000 0.0980 0.8435 1
O O9 4 0.0000 0.2979 0.8410 1
O O10 4 0.2500 0.2500 0.3562 1
O O11 2 0.0000 0.5000 0.8679 1
] | 2.066 | 0.015 | 0.4623 | 0.021 |
MP | Ca2Al4(Si2O7)3 | data_[Ca4Al8Si12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.5348]
_cell_length_b [17.6387]
_cell_length_c [9.4642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ca2Al4(Si2O7)3]
_chemical_formula_sum '[Ca4 Al8 Si12 O42]'
_cell_volume [1014.3247]
_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 0.0034 0.1223 0.1125 1
Ca Ca1 2 0.3145 0.4030 0.4656 1
Al Al2 2 0.2641 0.3342 0.7671 1
Al Al3 2 0.4664 0.4054 0.1614 1
Al Al4 2 0.6605 0.1522 0.2687 1
Al Al5 2 0.9021 0.0984 0.6795 1
Si Si6 2 0.0068 0.3586 0.0066 1
Si Si7 2 0.0081 0.0177 0.4255 1
Si Si8 2 0.0496 0.2254 0.5236 1
Si Si9 2 0.3893 0.1197 0.4507 1
Si Si10 2 0.5748 0.4651 0.8893 1
Si Si11 2 0.6435 0.2634 0.0238 1
O O12 2 0.0584 0.1771 0.6704 1
O O13 2 0.1026 0.3514 0.8733 1
O O14 2 0.1338 0.3136 0.5698 1
O O15 2 0.2006 0.3856 0.1676 1
O O16 2 0.2234 0.1899 0.4498 1
O O17 2 0.2611 0.0391 0.4453 1
O O18 2 0.4004 0.4195 0.7420 1
O O19 2 0.4035 0.1296 0.2792 1
O O20 2 0.4652 0.4734 0.0209 1
O O21 2 0.4753 0.2697 0.8501 1
O O22 2 0.5885 0.3231 0.1336 1
O O23 2 0.5935 0.4467 0.3431 1
O O24 2 0.6236 0.1183 0.5862 1
O O25 2 0.6261 0.3183 0.5743 1
O O26 2 0.6577 0.1759 0.0867 1
O O27 2 0.8049 0.2248 0.3915 1
O O28 2 0.8135 0.4240 0.9596 1
O O29 2 0.8465 0.0751 0.2981 1
O O30 2 0.9036 0.2764 0.0345 1
O O31 2 0.9666 0.0719 0.8731 1
O O32 2 0.9742 0.0184 0.5881 1
] | 0.315 | 0.12 | 0.1498 | 0.1067 |
MP | Li2VFeP2(HO5)2 | data_[Li4V2Fe2P4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4331]
_cell_length_b [7.3877]
_cell_length_c [10.1942]
_cell_angle_alpha [104.5173]
_cell_angle_beta [101.0550]
_cell_angle_gamma [106.1656]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VFeP2(HO5)2]
_chemical_formula_sum '[Li4 V2 Fe2 P4 H4 O20]'
_cell_volume [365.0870]
_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 0.0241 0.4502 0.6267 1
Li Li1 2 0.4757 0.0506 0.8730 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.5000 0.0000 0.5000 1
Fe Fe4 1 0.0000 0.5000 0.0000 1
Fe Fe5 1 0.5000 0.5000 0.5000 1
P P6 2 0.0238 0.8942 0.6619 1
P P7 2 0.4763 0.6061 0.8380 1
H H8 2 0.1213 0.8394 0.1809 1
H H9 2 0.3785 0.6574 0.3195 1
O O10 2 0.0667 0.8860 0.8150 1
O O11 2 0.1019 0.3230 0.4438 1
O O12 2 0.1301 0.8035 0.0815 1
O O13 2 0.1599 0.9834 0.3631 1
O O14 2 0.1907 0.5063 0.8464 1
O O15 2 0.3085 0.9959 0.6547 1
O O16 2 0.3413 0.5161 0.1364 1
O O17 2 0.3694 0.6942 0.4190 1
O O18 2 0.3978 0.1761 0.0568 1
O O19 2 0.4345 0.6138 0.6841 1
] | 0.426 | 0.015 | 0.1843 | 0.021 |
MP | BaLa2Br8 | data_[Ba2La4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9588]
_cell_length_b [7.9486]
_cell_length_c [15.9145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [BaLa2Br8]
_chemical_formula_sum '[Ba2 La4 Br16]'
_cell_volume [925.8804]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5000 0.1401 0.2500 1
La La1 4 0.1653 0.2484 0.4959 1
Br Br2 4 0.0660 0.0299 0.6263 1
Br Br3 4 0.2129 0.4156 0.0871 1
Br Br4 4 0.2650 0.3364 0.3509 1
Br Br5 4 0.4702 0.1584 0.8829 1
] | 3.491 | 0.041 | 0.5846 | 0.0465 |
MP | Ga2SbTe4Cl7 | data_[Ga8Sb4Te16Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3561]
_cell_length_b [19.5245]
_cell_length_c [14.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2SbTe4Cl7]
_chemical_formula_sum '[Ga8 Sb4 Te16 Cl28]'
_cell_volume [1905.8856]
_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
[
Ga Ga0 4 0.0689 0.2203 0.2653 1
Ga Ga1 4 0.2649 0.6468 0.9449 1
Sb Sb2 4 0.1803 0.0173 0.9162 1
Te Te3 4 0.1003 0.6017 0.5072 1
Te Te4 4 0.4403 0.0155 0.2498 1
Te Te5 4 0.4599 0.6124 0.6825 1
Te Te6 4 0.4905 0.0795 0.0929 1
Cl Cl7 4 0.0019 0.0850 0.6377 1
Cl Cl8 4 0.0078 0.1136 0.2861 1
Cl Cl9 4 0.1851 0.2185 0.9023 1
Cl Cl10 4 0.2393 0.2326 0.1777 1
Cl Cl11 4 0.2544 0.7379 0.8358 1
Cl Cl12 4 0.2873 0.6969 0.0806 1
Cl Cl13 4 0.4602 0.0936 0.5339 1
] | 1.231 | 0.0 | 0.354 | 0.0 |
MP | NaMg2Fe3P4(H9O13)2 | data_[Na2Mg4Fe6P8H36O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.5424]
_cell_length_b [13.2648]
_cell_length_c [12.6544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaMg2Fe3P4(H9O13)2]
_chemical_formula_sum '[Na2 Mg4 Fe6 P8 H36 O52]'
_cell_volume [1319.9435]
_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 0.1371 0.2500 1
Mg Mg1 2 0.5000 0.0000 0.0000 1
Mg Mg2 2 0.5000 0.4797 0.2500 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.4053 0.2500 1
Fe Fe5 2 0.0000 0.5000 0.0000 1
P P6 4 0.0560 0.2879 0.6318 1
P P7 4 0.2872 0.3245 0.5487 1
H H8 4 0.1669 0.3464 0.1591 1
H H9 4 0.1688 0.1270 0.9611 1
H H10 4 0.1733 0.2465 0.8361 1
H H11 4 0.1926 0.0610 0.8233 1
H H12 4 0.2394 0.0957 0.1902 1
H H13 4 0.3905 0.3739 0.3752 1
H H14 4 0.4222 0.2540 0.6076 1
H H15 4 0.4313 0.1020 0.8061 1
H H16 4 0.4692 0.2967 0.3242 1
O O17 4 0.0342 0.3995 0.6391 1
O O18 4 0.1054 0.4071 0.1523 1
O O19 4 0.1124 0.2313 0.9342 1
O O20 4 0.1262 0.0713 0.1609 1
O O21 4 0.1416 0.2645 0.5544 1
O O22 4 0.1936 0.2392 0.7662 1
O O23 4 0.2069 0.0518 0.9873 1
O O24 4 0.2146 0.0052 0.8827 1
O O25 4 0.2218 0.3331 0.4076 1
O O26 4 0.3260 0.4248 0.6193 1
O O27 4 0.4661 0.1883 0.2844 1
O O28 4 0.4663 0.3728 0.3458 1
O O29 4 0.4952 0.1040 0.6010 1
] | 0.8 | 0.381 | 0.276 | 0.2464 |
MP | K3TiFeH4S4O19 | data_[K12Ti4Fe4H16S16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.8942]
_cell_length_b [17.7760]
_cell_length_c [12.8472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3TiFeH4S4O19]
_chemical_formula_sum '[K12 Ti4 Fe4 H16 S16 O76]'
_cell_volume [1798.9594]
_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 0.0011 0.1301 0.2511 1
K K1 4 0.0011 0.4841 0.7511 1
K K2 4 0.2497 0.2504 0.0000 1
Ti Ti3 4 0.1253 0.1145 0.6426 1
Fe Fe4 4 0.3699 0.3808 0.3587 1
H H5 4 0.1635 0.3082 0.4456 1
H H6 4 0.2249 0.3843 0.5742 1
H H7 4 0.2737 0.1149 0.4290 1
H H8 4 0.3290 0.1969 0.5502 1
S S9 4 0.0006 0.2732 0.7505 1
S S10 4 0.2297 0.9332 0.5401 1
S S11 4 0.2748 0.4324 0.9604 1
S S12 4 0.4987 0.1805 0.7479 1
O O13 4 0.0052 0.0844 0.7483 1
O O14 4 0.0094 0.2725 0.1542 1
O O15 4 0.0335 0.2215 0.6590 1
O O16 4 0.0726 0.0856 0.9751 1
O O17 4 0.1185 0.4206 0.0135 1
O O18 4 0.1488 0.3723 0.2596 1
O O19 4 0.1507 0.3205 0.7762 1
O O20 4 0.2163 0.0064 0.5985 1
O O21 4 0.2279 0.4182 0.6394 1
O O22 4 0.2397 0.1602 0.5298 1
O O23 4 0.2567 0.3412 0.4717 1
O O24 4 0.2732 0.0809 0.3639 1
O O25 4 0.2837 0.4951 0.4029 1
O O26 4 0.3416 0.8706 0.2346 1
O O27 4 0.3477 0.1827 0.2196 1
O O28 4 0.3877 0.9243 0.4882 1
O O29 4 0.4344 0.4148 0.0264 1
O O30 4 0.4739 0.2748 0.3448 1
O O31 4 0.4864 0.7744 0.3428 1
] | 0.552 | 0.319 | 0.2187 | 0.218 |
MP | Xe | data_[Xe2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9441]
_cell_length_b [4.9441]
_cell_length_c [7.8898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Xe]
_chemical_formula_sum '[Xe2]'
_cell_volume [167.0238]
_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
[
Xe Xe0 2 0.3333 0.6667 0.2500 1
] | 6.192 | 0.0 | 0.7271 | 0.0 |
MP | Mg5ZnN4 | data_[Mg10Zn2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.7593]
_cell_length_b [7.1474]
_cell_length_c [5.1834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Mg5ZnN4]
_chemical_formula_sum '[Mg10 Zn2 N8]'
_cell_volume [250.4162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2474 0.1991 0.2494 1
Mg Mg1 2 0.0000 0.0000 0.7224 1
Zn Zn2 2 0.0000 0.5000 0.2733 1
N N3 4 0.0000 0.2480 0.5026 1
N N4 4 0.2487 0.0000 0.9529 1
] | 0.79 | 0.067 | 0.2739 | 0.0682 |
MP | Rb4Fe2O5 | data_[Rb16Fe8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2421]
_cell_length_b [17.9054]
_cell_length_c [7.3707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb4Fe2O5]
_chemical_formula_sum '[Rb16 Fe8 O20]'
_cell_volume [929.4422]
_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 0.1475 0.3201 0.1133 1
Rb Rb1 4 0.0000 0.0205 0.7500 1
Rb Rb2 4 0.0000 0.4651 0.7500 1
Fe Fe3 8 0.1510 0.1545 0.4047 1
O O4 8 0.1267 0.1481 0.1336 1
O O5 8 0.2178 0.4227 0.4582 1
O O6 4 0.2500 0.2500 0.5000 1
] | 0.196 | 0.014 | 0.1066 | 0.0199 |
MP | Pa2P3 | data_[Pa2P3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.6699]
_cell_length_b [9.6699]
_cell_length_c [34.4565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pa2P3]
_chemical_formula_sum '[Pa2 P3]'
_cell_volume [3221.9014]
_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
[
Pa Pa0 2 0.5000 0.5000 0.2873 1
P P1 2 0.5000 0.5000 0.3546 1
P P2 1 0.5000 0.5000 0.0000 1
] | 0.15 | 4.279 | 0.0875 | 0.915 |
MP | Rb3Cu5O4 | data_[Rb12Cu20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9596]
_cell_length_b [7.4765]
_cell_length_c [14.4887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Cu5O4]
_chemical_formula_sum '[Rb12 Cu20 O16]'
_cell_volume [1034.1694]
_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 0.1754 0.5876 0.6063 1
Rb Rb1 4 0.2278 0.2123 0.4176 1
Rb Rb2 4 0.3984 0.6661 0.4071 1
Cu Cu3 4 0.0392 0.7022 0.8788 1
Cu Cu4 4 0.0679 0.5457 0.2669 1
Cu Cu5 4 0.2011 0.0585 0.6361 1
Cu Cu6 4 0.4354 0.5827 0.1224 1
Cu Cu7 4 0.4372 0.1701 0.7579 1
O O8 4 0.0277 0.5320 0.1345 1
O O9 4 0.1071 0.5686 0.3981 1
O O10 4 0.3689 0.1504 0.6242 1
O O11 4 0.4961 0.6901 0.6112 1
] | 1.58 | 0.0 | 0.4044 | 0.0 |
MP | NbIn(TeO4)2 | data_[Nb4In4Te8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.8105]
_cell_length_b [11.0447]
_cell_length_c [7.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [NbIn(TeO4)2]
_chemical_formula_sum '[Nb4 In4 Te8 O32]'
_cell_volume [673.9373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0307 0.9996 0.5202 1
In In1 4 0.0045 0.4873 0.0263 1
Te Te2 4 0.2088 0.7527 0.1721 1
Te Te3 4 0.2357 0.2865 0.2660 1
O O4 4 0.0201 0.9634 0.2839 1
O O5 4 0.0529 0.3752 0.7258 1
O O6 4 0.0631 0.4098 0.2971 1
O O7 4 0.0685 0.8239 0.9984 1
O O8 4 0.0828 0.8281 0.5926 1
O O9 4 0.1861 0.3380 0.0147 1
O O10 4 0.2443 0.0517 0.0334 1
O O11 4 0.2484 0.6036 0.5431 1
] | 2.422 | 0.016 | 0.4983 | 0.0221 |
MP | NbZn2N3 | data_[Nb4Zn8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.9063]
_cell_length_b [5.8110]
_cell_length_c [5.4415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbZn2N3]
_chemical_formula_sum '[Nb4 Zn8 N12]'
_cell_volume [313.2419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.3301 0.5131 1
Zn Zn1 8 0.1713 0.1623 0.0030 1
N N2 8 0.1598 0.1697 0.6249 1
N N3 4 0.0000 0.3437 0.1430 1
] | 1.85 | 0.0 | 0.4381 | 0.0 |
MP | KSi2HO5 | data_[K8Si16H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7913]
_cell_length_b [8.4738]
_cell_length_c [9.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSi2HO5]
_chemical_formula_sum '[K8 Si16 H8 O40]'
_cell_volume [1040.6585]
_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 4 0.1802 0.5000 0.0192 1
K K1 2 0.0000 0.0000 0.0000 1
K K2 2 0.0000 0.0000 0.5000 1
Si Si3 8 0.0948 0.3127 0.2975 1
Si Si4 8 0.1977 0.3136 0.6763 1
H H5 8 0.0845 0.2318 0.7988 1
O O6 8 0.0266 0.2534 0.8332 1
O O7 8 0.1243 0.2806 0.4800 1
O O8 8 0.1612 0.1999 0.7666 1
O O9 8 0.1745 0.2117 0.2628 1
O O10 4 0.1108 0.5000 0.2712 1
O O11 4 0.1870 0.5000 0.7109 1
] | 4.769 | 0.001 | 0.6613 | 0.0024 |
MP | AlZnB5H16C4(N2O5)2 | data_[Al8Zn8B40H128C32N32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.6331]
_cell_length_b [14.0949]
_cell_length_c [16.4890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlZnB5H16C4(N2O5)2]
_chemical_formula_sum '[Al8 Zn8 B40 H128 C32 N32 O80]'
_cell_volume [3168.4661]
_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
[
Al Al0 8 0.2236 0.0668 0.6569 1
Zn Zn1 8 0.2090 0.6274 0.3938 1
B B2 8 0.0105 0.1292 0.6393 1
B B3 8 0.1308 0.6739 0.9493 1
B B4 8 0.1573 0.6121 0.8084 1
B B5 8 0.1832 0.7071 0.5590 1
B B6 8 0.1850 0.6230 0.0894 1
H H7 8 0.0046 0.1598 0.4092 1
H H8 8 0.0122 0.0758 0.9209 1
H H9 8 0.0227 0.0965 0.0809 1
H H10 8 0.0442 0.6958 0.3242 1
H H11 8 0.0527 0.0687 0.3461 1
H H12 8 0.0589 0.0430 0.1743 1
H H13 8 0.0614 0.2215 0.2733 1
H H14 8 0.0774 0.0669 0.8281 1
H H15 8 0.0874 0.6090 0.2659 1
H H16 8 0.1242 0.2249 0.8553 1
H H17 8 0.1348 0.1483 0.4934 1
H H18 8 0.1374 0.0390 0.4624 1
H H19 8 0.1459 0.0013 0.9880 1
H H20 8 0.2053 0.0596 0.9157 1
H H21 8 0.2057 0.1250 0.2498 1
H H22 8 0.2448 0.2329 0.2648 1
C C23 8 0.0046 0.5616 0.3639 1
C C24 8 0.0603 0.0294 0.8848 1
C C25 8 0.0718 0.1330 0.3805 1
C C26 8 0.1134 0.2078 0.3230 1
N N27 8 0.0723 0.6287 0.3243 1
N N28 8 0.1455 0.1078 0.4426 1
N N29 8 0.1536 0.0077 0.9265 1
N N30 8 0.2103 0.1775 0.2928 1
O O31 8 0.0260 0.6736 0.9289 1
O O32 8 0.0557 0.5992 0.7997 1
O O33 8 0.1074 0.1170 0.6509 1
O O34 8 0.1530 0.6023 0.0125 1
O O35 8 0.1586 0.7278 0.4786 1
O O36 8 0.1904 0.7188 0.1145 1
O O37 8 0.1930 0.6534 0.8785 1
O O38 8 0.2023 0.6162 0.5793 1
O O39 8 0.2128 0.5567 0.1443 1
O O40 8 0.2206 0.5836 0.7506 1
] | 4.496 | 0.035 | 0.6466 | 0.0411 |
MP | GaFe(BiO3)2 | data_[Ga1Fe1Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7501]
_cell_length_b [5.9342]
_cell_length_c [6.1117]
_cell_angle_alpha [76.7789]
_cell_angle_beta [88.3696]
_cell_angle_gamma [88.6778]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaFe(BiO3)2]
_chemical_formula_sum '[Ga1 Fe1 Bi2 O6]'
_cell_volume [132.3302]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 1 0.5427 0.0079 0.5532 1
Fe Fe1 1 0.5486 0.5225 0.0665 1
Bi Bi2 1 0.0015 0.0053 0.0024 1
Bi Bi3 1 0.0037 0.4964 0.5048 1
O O4 1 0.0426 0.0788 0.6235 1
O O5 1 0.0435 0.5729 0.1206 1
O O6 1 0.5450 0.3276 0.3723 1
O O7 1 0.5476 0.8302 0.8714 1
O O8 1 0.5698 0.8007 0.3706 1
O O9 1 0.5716 0.3065 0.8801 1
] | 1.672 | 0.047 | 0.4164 | 0.0518 |
MP | CsPbCl3 | data_[Cs2Pb2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.9682]
_cell_length_b [7.9682]
_cell_length_c [5.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [CsPbCl3]
_chemical_formula_sum '[Cs2 Pb2 Cl6]'
_cell_volume [368.9532]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.5000 1
Pb Pb1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.1898 0.3102 0.0000 1
Cl Cl3 2 0.0000 0.0000 0.5000 1
] | 2.736 | 0.0 | 0.5265 | 0.0 |
MP | Na2(NiO2)7 | data_[Na2Ni7O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8441]
_cell_length_b [6.5057]
_cell_length_c [9.0153]
_cell_angle_alpha [99.8047]
_cell_angle_beta [94.7348]
_cell_angle_gamma [103.7090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2(NiO2)7]
_chemical_formula_sum '[Na2 Ni7 O14]'
_cell_volume [269.7325]
_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 0.1362 0.7798 0.7865 1
Ni Ni1 2 0.1363 0.2817 0.7847 1
Ni Ni2 2 0.2897 0.5739 0.0729 1
Ni Ni3 2 0.4326 0.8565 0.3586 1
Ni Ni4 1 0.0000 0.0000 0.5000 1
O O5 2 0.0010 0.7084 0.0281 1
O O6 2 0.1314 0.9808 0.3087 1
O O7 2 0.1626 0.5957 0.2693 1
O O8 2 0.2669 0.2635 0.5917 1
O O9 2 0.3001 0.8799 0.5521 1
O O10 2 0.4011 0.5435 0.8715 1
O O11 2 0.4206 0.1435 0.8244 1
] | 0.572 | 0.032 | 0.2238 | 0.0383 |
MP | Ni(SbO2)2 | data_[Ni4Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.4776]
_cell_length_b [8.4776]
_cell_length_c [6.0566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Ni(SbO2)2]
_chemical_formula_sum '[Ni4 Sb8 O16]'
_cell_volume [435.2858]
_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
[
Ni Ni0 4 0.0000 0.5000 0.2500 1
Sb Sb1 8 0.1649 0.8279 0.5000 1
O O2 8 0.0974 0.6372 0.0000 1
O O3 8 0.1765 0.3235 0.2500 1
] | 2.034 | 0.0 | 0.4589 | 0.0 |
MP | Si3N4 | data_[Si45N60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.1921]
_cell_length_b [10.2611]
_cell_length_c [11.1412]
_cell_angle_alpha [89.4414]
_cell_angle_beta [88.5254]
_cell_angle_gamma [89.9965]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si45 N60]'
_cell_volume [1164.7376]
_cell_formula_units_Z [15]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0067 0.4022 0.6424 1
Si Si1 1 0.0308 0.1194 0.0798 1
Si Si2 1 0.0468 0.1383 0.5696 1
Si Si3 1 0.1148 0.2826 0.7987 1
Si Si4 1 0.1493 0.7646 0.5091 1
Si Si5 1 0.1549 0.7114 0.2592 1
Si Si6 1 0.1763 0.4376 0.1931 1
Si Si7 1 0.1836 0.6241 0.9849 1
Si Si8 1 0.1909 0.8032 0.7825 1
Si Si9 1 0.2139 0.9941 0.3574 1
Si Si10 1 0.2359 0.9142 0.0324 1
Si Si11 1 0.2823 0.2461 0.3939 1
Si Si12 1 0.2948 0.1666 0.1323 1
Si Si13 1 0.2958 0.9800 0.5694 1
Si Si14 1 0.3251 0.3697 0.9594 1
Si Si15 1 0.3677 0.6025 0.3577 1
Si Si16 1 0.3810 0.2350 0.7017 1
Si Si17 1 0.4025 0.9899 0.8150 1
Si Si18 1 0.4305 0.6181 0.8051 1
Si Si19 1 0.4440 0.6936 0.1341 1
Si Si20 1 0.4589 0.3993 0.1978 1
Si Si21 1 0.4900 0.3734 0.4674 1
Si Si22 1 0.4932 0.8646 0.3683 1
Si Si23 1 0.5141 0.9836 0.1235 1
Si Si24 1 0.5520 0.6552 0.5458 1
Si Si25 1 0.5806 0.3819 0.8405 1
Si Si26 1 0.6268 0.8317 0.9108 1
Si Si27 1 0.6489 0.1043 0.7525 1
Si Si28 1 0.6692 0.4963 0.0989 1
Si Si29 1 0.7054 0.9029 0.5622 1
Si Si30 1 0.7074 0.6451 0.7383 1
Si Si31 1 0.7144 0.0478 0.2259 1
Si Si32 1 0.7229 0.3293 0.3287 1
Si Si33 1 0.7285 0.4215 0.6080 1
Si Si34 1 0.7473 0.7878 0.1096 1
Si Si35 1 0.7474 0.1818 0.0089 1
Si Si36 1 0.8006 0.1125 0.4727 1
Si Si37 1 0.8851 0.2585 0.8127 1
Si Si38 1 0.8961 0.6288 0.5027 1
Si Si39 1 0.8966 0.5708 0.2465 1
Si Si40 1 0.8974 0.8553 0.3377 1
Si Si41 1 0.9201 0.7506 0.8961 1
Si Si42 1 0.9383 0.8679 0.6721 1
Si Si43 1 0.9436 0.5149 0.8825 1
Si Si44 1 0.9928 0.3563 0.3973 1
N N45 1 0.0157 0.6377 0.9720 1
N N46 1 0.0259 0.8297 0.8015 1
N N47 1 0.0600 0.4490 0.7848 1
N N48 1 0.0644 0.5761 0.2147 1
N N49 1 0.0861 0.9675 0.0660 1
N N50 1 0.0882 0.8666 0.3314 1
N N51 1 0.1127 0.2697 0.6423 1
N N52 1 0.1462 0.2342 0.0975 1
N N53 1 0.1495 0.3470 0.3390 1
N N54 1 0.1886 0.0879 0.4901 1
N N55 1 0.2104 0.4688 0.0311 1
N N56 1 0.2173 0.6655 0.4027 1
N N57 1 0.2251 0.8393 0.6294 1
N N58 1 0.2577 0.7451 0.1002 1
N N59 1 0.2648 0.6642 0.8488 1
N N60 1 0.2755 0.9112 0.8765 1
N N61 1 0.2761 0.2626 0.8383 1
N N62 1 0.2762 0.1214 0.2802 1
N N63 1 0.3252 0.5126 0.2363 1
N N64 1 0.3457 0.9186 0.4311 1
N N65 1 0.3614 0.0188 0.0730 1
N N66 1 0.3679 0.0629 0.6823 1
N N67 1 0.3735 0.2954 0.5568 1
N N68 1 0.3993 0.2941 0.0859 1
N N69 1 0.4301 0.3119 0.3373 1
N N70 1 0.4367 0.4607 0.8734 1
N N71 1 0.4464 0.7332 0.2831 1
N N72 1 0.4484 0.6595 0.6609 1
N N73 1 0.4841 0.5434 0.4492 1
N N74 1 0.5133 0.5510 0.0908 1
N N75 1 0.5371 0.2348 0.7711 1
N N76 1 0.5583 0.9758 0.2712 1
N N77 1 0.5614 0.8220 0.0687 1
N N78 1 0.5646 0.9717 0.8348 1
N N79 1 0.5833 0.6906 0.8500 1
N N80 1 0.5863 0.8123 0.4885 1
N N81 1 0.6319 0.3913 0.2155 1
N N82 1 0.6362 0.0920 0.0901 1
N N83 1 0.6478 0.4758 0.7331 1
N N84 1 0.6611 0.3516 0.4811 1
N N85 1 0.6871 0.0697 0.6003 1
N N86 1 0.7091 0.3712 0.9729 1
N N87 1 0.7380 0.1620 0.3346 1
N N88 1 0.7393 0.5962 0.5707 1
N N89 1 0.7673 0.8225 0.6858 1
N N90 1 0.7676 0.1460 0.8547 1
N N91 1 0.7806 0.6194 0.1384 1
N N92 1 0.7878 0.8323 0.9636 1
N N93 1 0.8089 0.8961 0.2117 1
N N94 1 0.8246 0.9446 0.4491 1
N N95 1 0.8478 0.6268 0.8166 1
N N96 1 0.8486 0.3791 0.9244 1
N N97 1 0.8538 0.3321 0.6719 1
N N98 1 0.8718 0.4133 0.3018 1
N N99 1 0.8743 0.1586 0.0973 1
N N100 1 0.8809 0.6879 0.3579 1
N N101 1 0.9441 0.2071 0.4633 1
N N102 1 0.9706 0.0240 0.6461 1
N N103 1 0.9840 0.4823 0.5095 1
N N104 1 0.9949 0.7436 0.5682 1
] | 1.994 | 0.387 | 0.4545 | 0.2491 |
MP | Er2FeSbO7 | data_[Er8Fe4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
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 [Imma]
_cell_length_a [7.1548]
_cell_length_b [7.2829]
_cell_length_c [10.1474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Er2FeSbO7]
_chemical_formula_sum '[Er8 Fe4 Sb4 O28]'
_cell_volume [528.7643]
_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
[
Er Er0 4 0.0000 0.0000 0.0000 1
Er Er1 4 0.2500 0.2500 0.7500 1
Fe Fe2 4 0.2500 0.2500 0.2500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2090 0.0394 0.3737 1
O O5 4 0.0000 0.2500 0.1661 1
O O6 4 0.0000 0.2500 0.5860 1
O O7 4 0.0000 0.2500 0.8740 1
] | 1.591 | 0.017 | 0.4059 | 0.0232 |
MP | Pb(CO)4 | data_[Pb4C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4730]
_cell_length_b [7.4730]
_cell_length_c [10.3429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Pb(CO)4]
_chemical_formula_sum '[Pb4 C16 O16]'
_cell_volume [577.6172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 4 0.0000 0.0000 0.5000 1
C C1 8 0.0000 0.0000 0.0589 1
C C2 8 0.0000 0.0000 0.1992 1
O O3 16 0.0000 0.1493 0.7414 1
] | 2.951 | 0.327 | 0.5443 | 0.2218 |
MP | Li9Co7O16 | data_[Li9Co7O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.9549]
_cell_length_b [11.3680]
_cell_length_c [5.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li9Co7O16]
_chemical_formula_sum '[Li9 Co7 O16]'
_cell_volume [267.1683]
_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 0.2514 0.5000 1
Li Li1 2 0.5000 0.1263 0.5000 1
Li Li2 2 0.5000 0.3835 0.5000 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.0000 0.5000 0.5000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Co Co6 2 0.0000 0.1254 0.0000 1
Co Co7 2 0.0000 0.3758 0.0000 1
Co Co8 2 0.5000 0.2542 0.0000 1
Co Co9 1 0.5000 0.0000 0.0000 1
O O10 4 0.2441 0.2492 0.2182 1
O O11 4 0.2529 0.3638 0.7812 1
O O12 4 0.2598 0.1260 0.7880 1
O O13 2 0.2202 0.5000 0.2305 1
O O14 2 0.2251 0.0000 0.2317 1
] | 0.024 | 0.024 | 0.0212 | 0.0305 |
MP | PrH20S4N5O16 | data_[Pr4H80S16N20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
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 [C2/c]
_cell_length_a [8.1719]
_cell_length_b [23.1679]
_cell_length_c [9.4829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PrH20S4N5O16]
_chemical_formula_sum '[Pr4 H80 S16 N20 O64]'
_cell_volume [1690.4851]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.0761 0.2500 1
H H1 8 0.0249 0.4369 0.5488 1
H H2 8 0.0360 0.2121 0.5514 1
H H3 8 0.0504 0.2806 0.3436 1
H H4 8 0.0695 0.1559 0.9110 1
H H5 8 0.0967 0.3320 0.2387 1
H H6 8 0.1089 0.2252 0.8600 1
H H7 8 0.1349 0.4076 0.8982 1
H H8 8 0.1607 0.4755 0.9706 1
H H9 8 0.1637 0.4186 0.0820 1
H H10 8 0.1738 0.2050 0.0433 1
S S11 8 0.1621 0.0611 0.6208 1
S S12 8 0.2067 0.3222 0.6665 1
N N13 8 0.0798 0.1992 0.9379 1
N N14 8 0.1074 0.4349 0.9741 1
N N15 4 0.0000 0.3056 0.2500 1
O O16 8 0.0199 0.9244 0.4745 1
O O17 8 0.0353 0.6800 0.0487 1
O O18 8 0.1478 0.1748 0.3960 1
O O19 8 0.1705 0.9918 0.2119 1
O O20 8 0.2266 0.3766 0.7601 1
O O21 8 0.2290 0.7292 0.2665 1
O O22 8 0.2388 0.1096 0.7247 1
O O23 8 0.2423 0.4498 0.4879 1
] | 5.29 | 0.009 | 0.6873 | 0.014 |
MP | K2Li3B(P2O7)2 | data_[K16Li24B8P32O112]
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
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [24.3985]
_cell_length_b [14.1691]
_cell_length_c [7.0005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2Li3B(P2O7)2]
_chemical_formula_sum '[K16 Li24 B8 P32 O112]'
_cell_volume [2420.0881]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.1090 0.8017 1
K K1 8 0.2500 0.1580 0.2500 1
Li Li2 16 0.1345 0.2358 0.0258 1
Li Li3 8 0.1178 0.0000 0.0000 1
B B4 8 0.1189 0.5000 0.0000 1
P P5 16 0.0619 0.1382 0.3029 1
P P6 16 0.1901 0.0943 0.7428 1
O O7 16 0.0594 0.0760 0.1300 1
O O8 16 0.0830 0.0844 0.4867 1
O O9 16 0.0927 0.2309 0.2835 1
O O10 16 0.1532 0.0088 0.6731 1
O O11 16 0.1729 0.1161 0.9461 1
O O12 16 0.1935 0.1749 0.6024 1
O O13 8 0.0000 0.1687 0.3708 1
O O14 8 0.2500 0.0418 0.7500 1
] | 5.591 | 0.0 | 0.7012 | 0.0 |
MP | LiCrPO4 | data_[Li2Cr2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1011]
_cell_length_b [5.1945]
_cell_length_c [6.4966]
_cell_angle_alpha [89.5148]
_cell_angle_beta [88.5415]
_cell_angle_gamma [64.8214]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCrPO4]
_chemical_formula_sum '[Li2 Cr2 P2 O8]'
_cell_volume [155.7381]
_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 0.3016 0.3461 0.7499 1
Li Li1 1 0.6340 0.6549 0.2457 1
Cr Cr2 1 0.0244 0.9920 0.5200 1
Cr Cr3 1 0.9884 0.0044 0.0037 1
P P4 1 0.2966 0.3816 0.2452 1
P P5 1 0.6995 0.6270 0.7481 1
O O6 1 0.1371 0.7232 0.2551 1
O O7 1 0.1884 0.2961 0.0510 1
O O8 1 0.1997 0.2759 0.4425 1
O O9 1 0.5161 0.7463 0.9431 1
O O10 1 0.5340 0.7200 0.5489 1
O O11 1 0.6305 0.2754 0.2379 1
O O12 1 0.8232 0.2858 0.7575 1
O O13 1 0.9579 0.7210 0.7439 1
] | 2.41 | 0.087 | 0.4971 | 0.0835 |
MP | Ba2NbP2O9F | data_[Ba4Nb2P4O18F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1952]
_cell_length_b [7.2832]
_cell_length_c [9.1635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2NbP2O9F]
_chemical_formula_sum '[Ba4 Nb2 P4 O18 F2]'
_cell_volume [480.0967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3281 0.3598 0.9282 1
Ba Ba1 2 0.3290 0.1360 0.4324 1
Nb Nb2 2 0.0236 0.4938 0.2485 1
P P3 2 0.1950 0.6443 0.5734 1
P P4 2 0.1958 0.8565 0.0730 1
O O5 2 0.0420 0.5661 0.4620 1
O O6 2 0.0447 0.9353 0.9615 1
O O7 2 0.0669 0.7613 0.1884 1
O O8 2 0.0677 0.7401 0.6885 1
O O9 2 0.2598 0.4196 0.2322 1
O O10 2 0.3059 0.4841 0.6400 1
O O11 2 0.3065 0.0165 0.1402 1
O O12 2 0.3227 0.7185 0.9995 1
O O13 2 0.3227 0.7811 0.4993 1
F F14 2 0.2599 0.0848 0.7320 1
] | 2.985 | 0.0 | 0.547 | 0.0 |
MP | Li3Mn3O3F5 | data_[Li6Mn6O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8354]
_cell_length_b [5.8400]
_cell_length_c [6.0905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3Mn3O3F5]
_chemical_formula_sum '[Li6 Mn6 O6 F10]'
_cell_volume [323.1268]
_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 0.0043 0.0000 0.9725 1
Li Li1 2 0.2368 0.5000 0.2467 1
Li Li2 2 0.3906 0.0000 0.6430 1
Mn Mn3 4 0.1255 0.2585 0.6353 1
Mn Mn4 2 0.3743 0.0000 0.1267 1
O O5 2 0.1095 0.5000 0.4051 1
O O6 2 0.1190 0.5000 0.8398 1
O O7 2 0.1410 0.0000 0.8504 1
F F8 4 0.3738 0.2423 0.8572 1
F F9 4 0.3747 0.2469 0.3882 1
F F10 2 0.1263 0.0000 0.4044 1
] | 0.547 | 0.064 | 0.2174 | 0.0659 |
MP | BaNd2CoO5 | data_[Ba2Nd4Co2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7717]
_cell_length_b [6.0175]
_cell_length_c [12.0830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaNd2CoO5]
_chemical_formula_sum '[Ba2 Nd4 Co2 O10]'
_cell_volume [274.2428]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.5000 1
Nd Nd1 4 0.0000 0.5000 0.2964 1
Co Co2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.2448 0.1472 1
O O4 2 0.0000 0.5000 0.5000 1
] | 1.406 | 0.0 | 0.3804 | 0.0 |
MP | NaZn(BH4)3 | data_[Na4Zn4B12H48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6679]
_cell_length_b [4.4780]
_cell_length_c [18.8342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaZn(BH4)3]
_chemical_formula_sum '[Na4 Zn4 B12 H48]'
_cell_volume [725.6278]
_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 0.3145 0.6550 0.6379 1
Zn Zn1 4 0.2254 0.0437 0.3936 1
B B2 4 0.0019 0.2428 0.3513 1
B B3 4 0.2778 0.0344 0.5119 1
B B4 4 0.4053 0.6155 0.8229 1
H H5 4 0.0216 0.5354 0.8558 1
H H6 4 0.0580 0.6721 0.5973 1
H H7 4 0.0689 0.7180 0.7071 1
H H8 4 0.1254 0.1134 0.8505 1
H H9 4 0.1779 0.6328 0.9791 1
H H10 4 0.2107 0.1774 0.5534 1
H H11 4 0.3366 0.2219 0.4734 1
H H12 4 0.3376 0.7253 0.3647 1
H H13 4 0.3539 0.6864 0.7629 1
H H14 4 0.3849 0.6215 0.0372 1
H H15 4 0.3861 0.1571 0.3311 1
H H16 4 0.4568 0.1689 0.6616 1
] | 5.767 | 0.016 | 0.7091 | 0.0221 |
MP | SrSnO3 | data_[Sr4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8175]
_cell_length_b [8.1907]
_cell_length_c [5.7864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrSnO3]
_chemical_formula_sum '[Sr4 Sn4 O12]'
_cell_volume [275.7146]
_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 0.0325 0.2500 0.9929 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2142 0.5390 0.2134 1
O O3 4 0.0185 0.7500 0.5738 1
] | 1.736 | 0.0 | 0.4244 | 0.0 |
MP | Mn6O5F7 | data_[Mn12O10F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2819]
_cell_length_b [5.3652]
_cell_length_c [14.8320]
_cell_angle_alpha [93.8740]
_cell_angle_beta [91.7680]
_cell_angle_gamma [91.5814]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn6O5F7]
_chemical_formula_sum '[Mn12 O10 F14]'
_cell_volume [418.9732]
_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 1 0.4122 0.5330 0.6738 1
Mn Mn1 1 0.4398 0.9476 0.1791 1
Mn Mn2 1 0.4796 0.1568 0.8300 1
Mn Mn3 1 0.5216 0.6158 0.9879 1
Mn Mn4 1 0.5303 0.9467 0.4929 1
Mn Mn5 1 0.6160 0.4917 0.3415 1
Mn Mn6 1 0.9165 0.5887 0.1620 1
Mn Mn7 1 0.9429 0.9850 0.3321 1
Mn Mn8 1 0.9766 0.4806 0.8334 1
Mn Mn9 1 0.9848 0.9736 0.0019 1
Mn Mn10 1 0.9867 0.8927 0.6651 1
Mn Mn11 1 0.9931 0.4378 0.4932 1
O O12 1 0.1315 0.8138 0.2383 1
O O13 1 0.1454 0.6915 0.7513 1
O O14 1 0.1815 0.6689 0.5847 1
O O15 1 0.3129 0.4156 0.9000 1
O O16 1 0.6465 0.4091 0.7650 1
O O17 1 0.6535 0.7870 0.2641 1
O O18 1 0.7074 0.8355 0.0884 1
O O19 1 0.7427 0.2145 0.4114 1
O O20 1 0.8233 0.6925 0.9242 1
O O21 1 0.8399 0.6981 0.4194 1
F F22 1 0.1299 0.1978 0.7472 1
F F23 1 0.2155 0.1217 0.4175 1
F F24 1 0.2221 0.6381 0.0686 1
F F25 1 0.2309 0.1309 0.0955 1
F F26 1 0.3349 0.9342 0.9221 1
F F27 1 0.3373 0.6285 0.4191 1
F F28 1 0.4103 0.2044 0.5938 1
F F29 1 0.4145 0.2829 0.2569 1
F F30 1 0.6469 0.9171 0.7454 1
F F31 1 0.6846 0.6632 0.5892 1
F F32 1 0.7342 0.3569 0.0768 1
F F33 1 0.8384 0.1934 0.9051 1
F F34 1 0.9051 0.1357 0.5741 1
F F35 1 0.9108 0.3188 0.2490 1
] | 0.011 | 0.102 | 0.0114 | 0.0943 |
MP | K3Na2SnBi3 | data_[K24Na16Sn8Bi24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.2679]
_cell_length_b [17.2826]
_cell_length_c [21.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [K3Na2SnBi3]
_chemical_formula_sum '[K24 Na16 Sn8 Bi24]'
_cell_volume [2739.7377]
_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 0.2217 0.0772 0.3351 1
K K1 8 0.2500 0.0761 0.0000 1
Na Na2 8 0.0000 0.2500 0.2528 1
Na Na3 8 0.0000 0.2500 0.4120 1
Sn Sn4 8 0.0000 0.2500 0.0824 1
Bi Bi5 16 0.2126 0.3619 0.6599 1
Bi Bi6 8 0.2500 0.1483 0.5000 1
] | 0.011 | 0.0 | 0.0114 | 0.0 |
MP | Tl3Mo4(P2O11)2 | data_[Tl6Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.0015]
_cell_length_b [10.2361]
_cell_length_c [12.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.1505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3Mo4(P2O11)2]
_chemical_formula_sum '[Tl6 Mo8 P8 O44]'
_cell_volume [1009.4265]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.3316 0.1526 0.3581 1
Tl Tl1 2 0.5000 0.0000 0.0000 1
Mo Mo2 4 0.0183 0.0368 0.6229 1
Mo Mo3 4 0.2477 0.7168 0.6586 1
P P4 4 0.1525 0.6965 0.3549 1
P P5 4 0.3682 0.0252 0.6618 1
O O6 4 0.0007 0.7078 0.7996 1
O O7 4 0.0621 0.6282 0.0480 1
O O8 4 0.0658 0.5646 0.2790 1
O O9 4 0.0929 0.6011 0.6061 1
O O10 4 0.2444 0.0213 0.5027 1
O O11 4 0.2663 0.6778 0.5097 1
O O12 4 0.2733 0.0898 0.7113 1
O O13 4 0.2803 0.7404 0.3322 1
O O14 4 0.3165 0.1599 0.9852 1
O O15 4 0.4201 0.6155 0.2161 1
O O16 4 0.4733 0.6091 0.7889 1
] | 0.116 | 0.19 | 0.0721 | 0.1503 |
MP | CuH16C4(N5O)2 | data_[Cu4H64C16N40O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
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 [Pbca]
_cell_length_a [7.1490]
_cell_length_b [7.2418]
_cell_length_c [22.5306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH16C4(N5O)2]
_chemical_formula_sum '[Cu4 H64 C16 N40 O8]'
_cell_volume [1166.4473]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.5000 1
H H1 8 0.0841 0.0386 0.8620 1
H H2 8 0.0991 0.2009 0.2951 1
H H3 8 0.1300 0.6621 0.4992 1
H H4 8 0.1397 0.0460 0.7160 1
H H5 8 0.1498 0.0722 0.9356 1
H H6 8 0.1636 0.6788 0.0846 1
H H7 8 0.1979 0.7185 0.8080 1
H H8 8 0.2109 0.6478 0.1791 1
C C9 8 0.0491 0.6882 0.4160 1
C C10 8 0.0763 0.0404 0.6273 1
N N11 8 0.0106 0.2153 0.6323 1
N N12 8 0.0790 0.7417 0.9699 1
N N13 8 0.0794 0.5055 0.4050 1
N N14 8 0.1041 0.5522 0.0773 1
N N15 8 0.1140 0.5436 0.1814 1
O O16 8 0.1825 0.1920 0.7874 1
] | 0.966 | 0.045 | 0.3086 | 0.0501 |
MP | Te2S4(NCl3)3 | data_[Te4S8N6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5135]
_cell_length_b [10.2607]
_cell_length_c [11.5078]
_cell_angle_alpha [83.0925]
_cell_angle_beta [69.9385]
_cell_angle_gamma [75.6404]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te2S4(NCl3)3]
_chemical_formula_sum '[Te4 S8 N6 Cl18]'
_cell_volume [1021.4502]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.3712 0.8386 0.0559 1
Te Te1 2 0.4824 0.2967 0.5740 1
S S2 2 0.0503 0.7581 0.8113 1
S S3 2 0.0562 0.2057 0.4070 1
S S4 2 0.0639 0.4957 0.1557 1
S S5 2 0.1437 0.4684 0.3098 1
N N6 2 0.0060 0.6208 0.8619 1
N N7 2 0.0136 0.8221 0.6908 1
N N8 2 0.1178 0.3365 0.3880 1
Cl Cl9 2 0.1282 0.7956 0.2169 1
Cl Cl10 2 0.2213 0.9827 0.9408 1
Cl Cl11 2 0.2663 0.1961 0.6539 1
Cl Cl12 2 0.2854 0.5365 0.5375 1
Cl Cl13 2 0.3319 0.9048 0.4028 1
Cl Cl14 2 0.3799 0.1270 0.1202 1
Cl Cl15 2 0.3881 0.6472 0.9529 1
Cl Cl16 2 0.4353 0.3465 0.8242 1
Cl Cl17 2 0.4727 0.7579 0.6348 1
] | 2.129 | 0.15 | 0.469 | 0.1261 |
MP | Nb(SeBr)2 | data_[Nb4Se8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8046]
_cell_length_b [11.8166]
_cell_length_c [7.6114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb(SeBr)2]
_chemical_formula_sum '[Nb4 Se8 Br8]'
_cell_volume [573.3476]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.1263 0.0000 1
Se Se1 4 0.1314 0.0000 0.3080 1
Se Se2 4 0.1602 0.5000 0.8747 1
Br Br3 8 0.2227 0.2086 0.7830 1
] | 0.97 | 0.003 | 0.3094 | 0.0058 |
MP | ThSO | data_[Th2S2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9800]
_cell_length_b [3.9800]
_cell_length_c [6.7873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThSO]
_chemical_formula_sum '[Th2 S2 O2]'
_cell_volume [107.5128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 2 0.0000 0.5000 0.2001 1
S S1 2 0.0000 0.5000 0.6380 1
O O2 2 0.0000 0.0000 0.0000 1
] | 1.114 | 0.0 | 0.3349 | 0.0 |
MP | InSi2H19C7Br2 | data_[In4Si8H76C28Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8857]
_cell_length_b [14.1689]
_cell_length_c [14.6139]
_cell_angle_alpha [62.6671]
_cell_angle_beta [78.6694]
_cell_angle_gamma [81.7313]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InSi2H19C7Br2]
_chemical_formula_sum '[In4 Si8 H76 C28 Br8]'
_cell_volume [1779.5958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0544 0.8421 0.6165 1
In In1 2 0.0964 0.3353 0.0597 1
Si Si2 2 0.1492 0.2239 0.8880 1
Si Si3 2 0.1680 0.7003 0.4811 1
Si Si4 2 0.3941 0.7499 0.5893 1
Si Si5 2 0.4119 0.2441 0.9841 1
H H6 2 0.0148 0.4257 0.4013 1
H H7 2 0.0162 0.3890 0.5350 1
H H8 2 0.0685 0.6575 0.1324 1
H H9 2 0.0812 0.7671 0.1578 1
H H10 2 0.0849 0.8836 0.3617 1
H H11 2 0.0919 0.3002 0.4816 1
H H12 2 0.0986 0.7859 0.0272 1
H H13 2 0.1203 0.0371 0.9287 1
H H14 2 0.1452 0.8048 0.2947 1
H H15 2 0.1480 0.0455 0.0414 1
H H16 2 0.1808 0.6561 0.6622 1
H H17 2 0.1846 0.3549 0.7003 1
H H18 2 0.1929 0.2225 0.7156 1
H H19 2 0.2475 0.3757 0.8798 1
H H20 2 0.2656 0.8617 0.3278 1
H H21 2 0.2701 0.5857 0.3967 1
H H22 2 0.2899 0.0505 0.9433 1
H H23 2 0.3003 0.5230 0.5281 1
H H24 2 0.3375 0.2710 0.7330 1
H H25 2 0.3424 0.1346 0.1750 1
H H26 2 0.3524 0.7761 0.7516 1
H H27 2 0.3645 0.0546 0.1078 1
H H28 2 0.3650 0.8052 0.0970 1
H H29 2 0.3652 0.9012 0.6385 1
H H30 2 0.3992 0.3742 0.3718 1
H H31 2 0.4000 0.6699 0.9990 1
H H32 2 0.4046 0.6272 0.4326 1
H H33 2 0.4091 0.1571 0.5388 1
H H34 2 0.4331 0.9099 0.4168 1
H H35 2 0.4404 0.3623 0.0640 1
H H36 2 0.4638 0.7162 0.1955 1
H H37 2 0.4639 0.5780 0.7334 1
H H38 2 0.4662 0.5603 0.6199 1
H H39 2 0.4814 0.4283 0.9258 1
H H40 2 0.4838 0.1827 0.3244 1
H H41 2 0.4887 0.9046 0.8686 1
H H42 2 0.4963 0.7912 0.4045 1
H H43 2 0.4999 0.8532 0.1260 1
C C44 2 0.0052 0.3589 0.4798 1
C C45 2 0.0427 0.7432 0.1062 1
C C46 2 0.1660 0.8244 0.3550 1
C C47 2 0.1802 0.0753 0.9570 1
C C48 2 0.2086 0.7275 0.5883 1
C C49 2 0.2242 0.2730 0.7460 1
C C50 2 0.2334 0.2945 0.9439 1
C C51 2 0.2992 0.5997 0.4583 1
C C52 2 0.4061 0.8177 0.6716 1
C C53 2 0.4061 0.1205 0.1114 1
C C54 2 0.4697 0.7855 0.1190 1
C C55 2 0.4862 0.8309 0.4550 1
C C56 2 0.4889 0.6151 0.6482 1
C C57 2 0.4897 0.3514 0.9949 1
Br Br58 2 0.0230 0.8746 0.7827 1
Br Br59 2 0.1555 0.5775 0.9397 1
Br Br60 2 0.1559 0.3325 0.2274 1
Br Br61 2 0.1638 0.0569 0.4765 1
] | 3.119 | 0.043 | 0.5575 | 0.0483 |
MP | TlBr | data_[Tl4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4734]
_cell_length_b [12.6675]
_cell_length_c [5.0623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlBr]
_chemical_formula_sum '[Tl4 Br4]'
_cell_volume [286.8632]
_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 0.0000 0.3857 0.2500 1
Br Br1 4 0.0000 0.1324 0.2500 1
] | 2.168 | 0.0 | 0.4731 | 0.0 |
MP | Nb2Tl5S4Cl9 | data_[Nb4Tl10S8Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [7.2131]
_cell_length_b [9.7972]
_cell_length_c [15.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2Tl5S4Cl9]
_chemical_formula_sum '[Nb4 Tl10 S8 Cl18]'
_cell_volume [1125.9467]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.0917 1
Tl Tl1 8 0.0000 0.2190 0.3331 1
Tl Tl2 2 0.0000 0.5000 0.0000 1
S S3 8 0.2477 0.1028 0.0000 1
Cl Cl4 8 0.0000 0.2588 0.1353 1
Cl Cl5 8 0.2397 0.0000 0.2093 1
Cl Cl6 2 0.0000 0.0000 0.5000 1
] | 1.618 | 0.002 | 0.4094 | 0.0042 |
MP | LiBeH3 | data_[Li6Be6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0503]
_cell_length_b [6.1721]
_cell_length_c [6.8143]
_cell_angle_alpha [103.9976]
_cell_angle_beta [97.2205]
_cell_angle_gamma [90.3763]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiBeH3]
_chemical_formula_sum '[Li6 Be6 H18]'
_cell_volume [244.7703]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0107 0.7519 0.0046 1
Li Li1 2 0.2386 0.4322 0.6848 1
Li Li2 2 0.2533 0.9270 0.7027 1
Be Be3 2 0.2251 0.6180 0.3165 1
Be Be4 2 0.2281 0.0474 0.3248 1
Be Be5 2 0.4346 0.2825 0.1279 1
H H6 2 0.0260 0.5373 0.1844 1
H H7 2 0.0282 0.0628 0.1952 1
H H8 2 0.2000 0.6367 0.5204 1
H H9 2 0.2212 0.1331 0.5355 1
H H10 2 0.2929 0.2295 0.9384 1
H H11 2 0.2937 0.8204 0.2695 1
H H12 2 0.3311 0.7229 0.8881 1
H H13 2 0.4230 0.1364 0.2648 1
H H14 2 0.4242 0.5036 0.2607 1
] | 4.895 | 0.002 | 0.6678 | 0.0042 |
MP | Ca6Mg2Co(AsO5)6 | data_[Ca6Mg2Co1As6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3157]
_cell_length_b [8.7739]
_cell_length_c [11.4240]
_cell_angle_alpha [89.5374]
_cell_angle_beta [89.3290]
_cell_angle_gamma [88.0790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca6Mg2Co(AsO5)6]
_chemical_formula_sum '[Ca6 Mg2 Co1 As6 O30]'
_cell_volume [632.6222]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1585 0.3984 0.1197 1
Ca Ca1 2 0.2030 0.2432 0.5253 1
Ca Ca2 2 0.4622 0.0989 0.8026 1
Mg Mg3 2 0.3219 0.6659 0.6646 1
Co Co4 1 0.0000 0.0000 0.0000 1
As As5 2 0.0329 0.0537 0.2776 1
As As6 2 0.2997 0.6011 0.3811 1
As As7 2 0.3484 0.7255 0.9502 1
O O8 2 0.0421 0.7574 0.7402 1
O O9 2 0.0941 0.1757 0.9782 1
O O10 2 0.1335 0.5988 0.2613 1
O O11 2 0.1608 0.5935 0.9751 1
O O12 2 0.1613 0.9875 0.1501 1
O O13 2 0.1626 0.6705 0.5033 1
O O14 2 0.1673 0.0635 0.6819 1
O O15 2 0.1716 0.4581 0.6511 1
O O16 2 0.2185 0.0396 0.3877 1
O O17 2 0.2594 0.9164 0.9270 1
O O18 2 0.3931 0.4174 0.4064 1
O O19 2 0.4713 0.2843 0.9407 1
O O20 2 0.4731 0.8761 0.6854 1
O O21 2 0.4863 0.6750 0.8231 1
O O22 2 0.4994 0.2766 0.6502 1
] | 0.476 | 0.187 | 0.1985 | 0.1485 |
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