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 | SmW4S2NO8 | data_[Sm4W16S8N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3905]
_cell_length_b [20.5354]
_cell_length_c [9.0079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmW4S2NO8]
_chemical_formula_sum '[Sm4 W16 S8 N4 O32]'
_cell_volume [1181.8966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.3814 0.6377 0.7961 1
W W1 4 0.2668 0.5832 0.1530 1
W W2 4 0.2724 0.1522 0.2419 1
W W3 4 0.2799 0.0297 0.4241 1
W W4 4 0.2918 0.0024 0.0876 1
S S5 4 0.1718 0.0945 0.7826 1
S S6 4 0.3540 0.7221 0.4230 1
N N7 4 0.0526 0.1032 0.3143 1
O O8 4 0.0302 0.6249 0.7473 1
O O9 4 0.1400 0.0301 0.8578 1
O O10 4 0.1827 0.7358 0.8683 1
O O11 4 0.2844 0.0859 0.6371 1
O O12 4 0.3118 0.6963 0.5703 1
O O13 4 0.3157 0.1367 0.8703 1
O O14 4 0.3908 0.6649 0.3162 1
O O15 4 0.4443 0.2397 0.5857 1
] | 0.341 | 1.536 | 0.1583 | 0.5749 |
MP | RbMg14BO15 | data_[Rb1Mg14B1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.5242]
_cell_length_b [8.2690]
_cell_length_c [8.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [RbMg14BO15]
_chemical_formula_sum '[Rb1 Mg14 B1 O15]'
_cell_volume [333.8013]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.9642 1
Mg Mg1 2 0.0000 0.2431 0.2545 1
Mg Mg2 2 0.0000 0.2653 0.7277 1
Mg Mg3 2 0.5000 0.2535 0.4895 1
Mg Mg4 2 0.5000 0.2598 0.0095 1
Mg Mg5 1 0.0000 0.0000 0.4963 1
Mg Mg6 1 0.0000 0.5000 0.4948 1
Mg Mg7 1 0.5000 0.0000 0.2522 1
Mg Mg8 1 0.5000 0.0000 0.7244 1
Mg Mg9 1 0.5000 0.5000 0.2467 1
Mg Mg10 1 0.5000 0.5000 0.7712 1
B B11 1 0.0000 0.5000 0.0677 1
O O12 2 0.0000 0.2556 0.4886 1
O O13 2 0.0000 0.3344 0.0163 1
O O14 2 0.5000 0.2499 0.7575 1
O O15 2 0.5000 0.2526 0.2513 1
O O16 1 0.0000 0.0000 0.2687 1
O O17 1 0.0000 0.5000 0.2355 1
O O18 1 0.0000 0.5000 0.7194 1
O O19 1 0.5000 0.0000 0.0287 1
O O20 1 0.5000 0.0000 0.4929 1
O O21 1 0.5000 0.5000 0.0134 1
O O22 1 0.5000 0.5000 0.4841 1
] | 1.314 | 0.302 | 0.3668 | 0.2098 |
MP | NaFeF3 | data_[Na4Fe4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1851]
_cell_length_b [10.3609]
_cell_length_c [7.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaFeF3]
_chemical_formula_sum '[Na4 Fe4 F12]'
_cell_volume [248.1058]
_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 0.2530 0.2500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.3699 0.5578 1
F F3 4 0.0000 0.0840 0.7500 1
] | 2.246 | 0.0 | 0.4811 | 0.0 |
MP | MnTeO3 | data_[Mn4Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7464]
_cell_length_b [8.2270]
_cell_length_c [5.5873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnTeO3]
_chemical_formula_sum '[Mn4 Te4 O12]'
_cell_volume [264.1435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0444 0.7500 0.5052 1
Te Te1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1795 0.0744 0.3253 1
O O3 4 0.0947 0.2500 0.8591 1
] | 0.362 | 0.23 | 0.165 | 0.1727 |
MP | Cs2RbYI6 | data_[Cs8Rb4Y4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.0492]
_cell_length_b [13.0492]
_cell_length_c [13.0492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbYI6]
_chemical_formula_sum '[Cs8 Rb4 Y4 I24]'
_cell_volume [2222.0451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2320 1
] | 3.33 | 0.014 | 0.5732 | 0.0199 |
MP | V4(P2O7)3 | data_[V16P24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.7886]
_cell_length_b [7.6308]
_cell_length_c [9.7302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V4(P2O7)3]
_chemical_formula_sum '[V16 P24 O84]'
_cell_volume [1617.8014]
_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 8 0.0036 0.0536 0.2606 1
V V1 8 0.2435 0.0533 0.7793 1
P P2 4 0.0478 0.7500 0.0323 1
P P3 4 0.0613 0.7500 0.4711 1
P P4 4 0.1093 0.2500 0.6673 1
P P5 4 0.1418 0.2500 0.3427 1
P P6 4 0.1892 0.7500 0.0015 1
P P7 4 0.1993 0.7500 0.5534 1
O O8 8 0.0273 0.5825 0.1019 1
O O9 8 0.0530 0.5817 0.3930 1
O O10 8 0.0740 0.0812 0.6972 1
O O11 8 0.1769 0.0825 0.3092 1
O O12 8 0.1996 0.5812 0.9226 1
O O13 8 0.2138 0.5808 0.6259 1
O O14 4 0.0228 0.7500 0.6055 1
O O15 4 0.0313 0.7500 0.8769 1
O O16 4 0.0778 0.2500 0.2673 1
O O17 4 0.1196 0.7500 0.0473 1
O O18 4 0.1275 0.2500 0.5063 1
O O19 4 0.1289 0.7500 0.5281 1
O O20 4 0.1709 0.2500 0.7497 1
O O21 4 0.2218 0.7500 0.1436 1
O O22 4 0.2311 0.7500 0.4105 1
] | 1.748 | 0.12 | 0.4258 | 0.1067 |
MP | Na2Sn2H4O5 | data_[Na16Sn16H32O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9608]
_cell_length_b [14.6783]
_cell_length_c [17.2091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2Sn2H4O5]
_chemical_formula_sum '[Na16 Sn16 H32 O40]'
_cell_volume [1505.6890]
_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 0.2307 0.5607 0.0140 1
Na Na1 4 0.2351 0.3045 0.0307 1
Na Na2 4 0.2381 0.8096 0.0196 1
Na Na3 4 0.2486 0.9239 0.4638 1
Sn Sn4 4 0.1076 0.0178 0.6477 1
Sn Sn5 4 0.1166 0.4630 0.1930 1
Sn Sn6 4 0.1388 0.7364 0.3261 1
Sn Sn7 4 0.1441 0.7342 0.8369 1
H H8 4 0.0016 0.7907 0.6003 1
H H9 4 0.0088 0.4424 0.3981 1
H H10 4 0.0100 0.6977 0.1141 1
H H11 4 0.0334 0.5936 0.6292 1
H H12 4 0.0368 0.1001 0.0877 1
H H13 4 0.0533 0.3834 0.6164 1
H H14 4 0.1801 0.4122 0.9214 1
H H15 4 0.1971 0.0633 0.3691 1
O O16 4 0.0056 0.1646 0.0762 1
O O17 4 0.0062 0.8544 0.3698 1
O O18 4 0.0323 0.4303 0.9405 1
O O19 4 0.0356 0.3269 0.5871 1
O O20 4 0.0450 0.6271 0.9077 1
O O21 4 0.0467 0.0507 0.3883 1
O O22 4 0.0641 0.2526 0.4059 1
O O23 4 0.0803 0.2331 0.9013 1
O O24 4 0.0986 0.5341 0.6156 1
O O25 4 0.1061 0.9725 0.0705 1
] | 2.462 | 0.025 | 0.502 | 0.0315 |
MP | ZnS | data_[Zn18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8543]
_cell_length_b [3.8543]
_cell_length_c [56.6748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn18 S18]'
_cell_volume [729.1258]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.0000 0.1667 1
Zn Zn2 1 0.0000 0.0000 0.3333 1
Zn Zn3 1 0.0000 0.0000 0.5000 1
Zn Zn4 1 0.0000 0.0000 0.6667 1
Zn Zn5 1 0.0000 0.0000 0.8889 1
Zn Zn6 1 0.3333 0.6667 0.0556 1
Zn Zn7 1 0.3333 0.6667 0.2222 1
Zn Zn8 1 0.3333 0.6667 0.3889 1
Zn Zn9 1 0.3333 0.6667 0.5556 1
Zn Zn10 1 0.3333 0.6667 0.7222 1
Zn Zn11 1 0.3333 0.6667 0.8333 1
Zn Zn12 1 0.6667 0.3333 0.1111 1
Zn Zn13 1 0.6667 0.3333 0.2778 1
Zn Zn14 1 0.6667 0.3333 0.4444 1
Zn Zn15 1 0.6667 0.3333 0.6111 1
Zn Zn16 1 0.6667 0.3333 0.7778 1
Zn Zn17 1 0.6667 0.3333 0.9444 1
S S18 1 0.0000 0.0000 0.0417 1
S S19 1 0.0000 0.0000 0.2083 1
S S20 1 0.0000 0.0000 0.3750 1
S S21 1 0.0000 0.0000 0.5417 1
S S22 1 0.0000 0.0000 0.7083 1
S S23 1 0.0000 0.0000 0.9305 1
S S24 1 0.3333 0.6667 0.0972 1
S S25 1 0.3333 0.6667 0.2639 1
S S26 1 0.3333 0.6667 0.4306 1
S S27 1 0.3333 0.6667 0.5972 1
S S28 1 0.3333 0.6667 0.7639 1
S S29 1 0.3333 0.6667 0.8750 1
S S30 1 0.6667 0.3333 0.1528 1
S S31 1 0.6667 0.3333 0.3194 1
S S32 1 0.6667 0.3333 0.4861 1
S S33 1 0.6667 0.3333 0.6528 1
S S34 1 0.6667 0.3333 0.8195 1
S S35 1 0.6667 0.3333 0.9861 1
] | 2.016 | 0.0 | 0.4569 | 0.0 |
MP | Nd3Ga5O12 | data_[Nd24Ga40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.6568]
_cell_length_b [12.6568]
_cell_length_c [12.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Nd3Ga5O12]
_chemical_formula_sum '[Nd24 Ga40 O96]'
_cell_volume [2027.5653]
_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
[
Nd Nd0 24 0.0000 0.2500 0.1250 1
Ga Ga1 24 0.0000 0.2500 0.3750 1
Ga Ga2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0295 0.0525 0.6490 1
] | 3.259 | 0.0 | 0.568 | 0.0 |
MP | Li5Ti2V3O10 | data_[Li5Ti2V3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1470]
_cell_length_b [5.1915]
_cell_length_c [7.8336]
_cell_angle_alpha [71.3725]
_cell_angle_beta [72.0511]
_cell_angle_gamma [81.0078]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Ti2V3O10]
_chemical_formula_sum '[Li5 Ti2 V3 O10]'
_cell_volume [188.3076]
_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 0.4810 0.3971 0.2175 1
Li Li1 2 0.4925 0.7816 0.4089 1
Li Li2 1 0.0000 0.5000 0.5000 1
Ti Ti3 2 0.0152 0.8941 0.6959 1
V V4 2 0.0088 0.6955 0.0934 1
V V5 1 0.5000 0.0000 0.0000 1
O O6 2 0.2220 0.1371 0.4567 1
O O7 2 0.2316 0.5737 0.6621 1
O O8 2 0.2431 0.7795 0.2458 1
O O9 2 0.2457 0.9584 0.8485 1
O O10 2 0.2485 0.3299 0.0654 1
] | 0.349 | 0.015 | 0.1609 | 0.021 |
MP | Li4V3Sn3(TeO8)2 | data_[Li8V6Sn6Te4O32]
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
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9187]
_cell_length_b [6.2418]
_cell_length_c [10.1535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4V3Sn3(TeO8)2]
_chemical_formula_sum '[Li8 V6 Sn6 Te4 O32]'
_cell_volume [691.9897]
_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 0.1692 0.5000 0.0961 1
Li Li1 2 0.3335 0.0000 0.6020 1
Li Li2 2 0.4936 0.5000 0.0131 1
Li Li3 2 0.4965 0.5000 0.5014 1
V V4 4 0.4182 0.2347 0.2864 1
V V5 2 0.3329 0.5000 0.7872 1
Sn Sn6 4 0.0835 0.2512 0.7857 1
Sn Sn7 2 0.1676 0.0000 0.2851 1
Te Te8 2 0.1789 0.5000 0.5012 1
Te Te9 2 0.3382 0.0000 0.0194 1
O O10 4 0.0844 0.2421 0.4006 1
O O11 4 0.2455 0.2754 0.6704 1
O O12 4 0.2609 0.2195 0.1560 1
O O13 4 0.4219 0.2772 0.8982 1
O O14 2 0.0005 0.0000 0.6819 1
O O15 2 0.0115 0.5000 0.6691 1
O O16 2 0.1489 0.0000 0.9027 1
O O17 2 0.1657 0.5000 0.8957 1
O O18 2 0.3281 0.0000 0.3944 1
O O19 2 0.3400 0.5000 0.4016 1
O O20 2 0.4820 0.0000 0.1512 1
O O21 2 0.4989 0.5000 0.1954 1
] | 0.9 | 0.095 | 0.2961 | 0.0893 |
MP | Rb7Th2(P2Se7)3 | data_[Rb14Th4P12Se42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.8263]
_cell_length_b [12.6620]
_cell_length_c [16.5379]
_cell_angle_alpha [86.7720]
_cell_angle_beta [75.6814]
_cell_angle_gamma [86.8647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb7Th2(P2Se7)3]
_chemical_formula_sum '[Rb14 Th4 P12 Se42]'
_cell_volume [2393.6020]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0405 0.0155 0.3458 1
Rb Rb1 2 0.0670 0.1694 0.8946 1
Rb Rb2 2 0.2737 0.5087 0.7488 1
Rb Rb3 2 0.2866 0.6939 0.3222 1
Rb Rb4 2 0.3634 0.7086 0.0104 1
Rb Rb5 2 0.4117 0.8357 0.5912 1
Rb Rb6 2 0.4737 0.0036 0.8237 1
Th Th7 2 0.1422 0.3165 0.1492 1
Th Th8 2 0.1988 0.3620 0.4902 1
P P9 2 0.0734 0.6392 0.5931 1
P P10 2 0.0816 0.5350 0.0077 1
P P11 2 0.2200 0.0251 0.0854 1
P P12 2 0.2527 0.1523 0.6403 1
P P13 2 0.4005 0.3432 0.2515 1
P P14 2 0.4230 0.2207 0.6490 1
Se Se15 2 0.0117 0.7608 0.5086 1
Se Se16 2 0.0414 0.4990 0.3879 1
Se Se17 2 0.0458 0.1054 0.1425 1
Se Se18 2 0.0533 0.5531 0.1437 1
Se Se19 2 0.0779 0.7149 0.7107 1
Se Se20 2 0.0892 0.6832 0.9306 1
Se Se21 2 0.1219 0.2880 0.6709 1
Se Se22 2 0.2134 0.9523 0.9706 1
Se Se23 2 0.2140 0.0129 0.7223 1
Se Se24 2 0.2227 0.4106 0.9720 1
Se Se25 2 0.2378 0.2513 0.3078 1
Se Se26 2 0.2547 0.5806 0.5374 1
Se Se27 2 0.2591 0.9035 0.1769 1
Se Se28 2 0.2686 0.1283 0.5049 1
Se Se29 2 0.3364 0.1657 0.0676 1
Se Se30 2 0.3597 0.4319 0.1401 1
Se Se31 2 0.4003 0.2672 0.7776 1
Se Se32 2 0.4063 0.4464 0.3557 1
Se Se33 2 0.4306 0.7410 0.7881 1
Se Se34 2 0.4326 0.3532 0.5520 1
Se Se35 2 0.4383 0.9018 0.3872 1
] | 1.099 | 0.0 | 0.3323 | 0.0 |
MP | Tl4CO5 | data_[Tl16C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9483]
_cell_length_b [12.1222]
_cell_length_c [8.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl4CO5]
_chemical_formula_sum '[Tl16 C4 O20]'
_cell_volume [1139.5960]
_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 8 0.2470 0.0698 0.5805 1
Tl Tl1 4 0.0000 0.2198 0.4612 1
Tl Tl2 4 0.0000 0.2415 0.8350 1
C C3 4 0.0000 0.0551 0.2401 1
O O4 8 0.1030 0.0977 0.2901 1
O O5 8 0.1468 0.2451 0.6176 1
O O6 4 0.0000 0.0265 0.6444 1
] | 1.539 | 0.206 | 0.399 | 0.1594 |
MP | Nd2Ti2S2O5 | data_[Nd4Ti4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8680]
_cell_length_b [3.8680]
_cell_length_c [23.3949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd2Ti2S2O5]
_chemical_formula_sum '[Nd4 Ti4 S4 O10]'
_cell_volume [350.0261]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.3343 1
Ti Ti1 4 0.0000 0.0000 0.0774 1
S S2 4 0.0000 0.0000 0.2036 1
O O3 8 0.0000 0.5000 0.0965 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.825 | 0.0 | 0.2811 | 0.0 |
MP | CaPrAl3O7 | data_[Ca4Pr4Al12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [10.9768]
_cell_length_b [11.1858]
_cell_length_c [5.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [CaPrAl3O7]
_chemical_formula_sum '[Ca4 Pr4 Al12 O28]'
_cell_volume [636.5007]
_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 0.1595 0.5000 0.5168 1
Pr Pr1 4 0.0000 0.1637 0.4914 1
Al Al2 4 0.0000 0.3591 0.0418 1
Al Al3 4 0.1459 0.0000 0.9604 1
Al Al4 4 0.2500 0.2500 0.9945 1
O O5 8 0.1239 0.2840 0.1937 1
O O6 8 0.2114 0.1251 0.8012 1
O O7 4 0.0000 0.3563 0.7056 1
O O8 4 0.1384 0.0000 0.2976 1
O O9 2 0.0000 0.0000 0.8145 1
O O10 2 0.0000 0.5000 0.1896 1
] | 4.287 | 0.0 | 0.6348 | 0.0 |
MP | K4U3(AsO8)2 | data_[K8U6As4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0272]
_cell_length_b [17.5504]
_cell_length_c [7.1906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4U3(AsO8)2]
_chemical_formula_sum '[K8 U6 As4 O32]'
_cell_volume [877.0527]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0380 0.0515 0.7576 1
K K1 4 0.1704 0.2015 0.2775 1
U U2 4 0.4307 0.6023 0.4839 1
U U3 2 0.5000 0.0000 0.5000 1
As As4 4 0.2994 0.6813 0.9706 1
O O5 4 0.0580 0.6882 0.9523 1
O O6 4 0.1666 0.5845 0.4399 1
O O7 4 0.2478 0.0332 0.4576 1
O O8 4 0.3086 0.1263 0.9820 1
O O9 4 0.3702 0.6210 0.8016 1
O O10 4 0.4145 0.6263 0.1564 1
O O11 4 0.4167 0.7334 0.4754 1
O O12 4 0.4837 0.0022 0.8150 1
] | 1.87 | 0.001 | 0.4404 | 0.0024 |
MP | SrI2 | data_[Sr2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.7486]
_cell_length_b [7.7486]
_cell_length_c [5.0014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SrI2]
_chemical_formula_sum '[Sr2 I4]'
_cell_volume [300.2833]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
I I1 4 0.1975 0.8025 0.5000 1
] | 3.81 | 0.021 | 0.6058 | 0.0275 |
MP | CsWF7 | data_[Cs8W8F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.8769]
_cell_length_b [10.8769]
_cell_length_c [10.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsWF7]
_chemical_formula_sum '[Cs8 W8 F56]'
_cell_volume [1286.8030]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
W W2 8 0.2236 0.2236 0.2236 1
F F3 24 0.0711 0.1355 0.2579 1
F F4 24 0.1173 0.1435 0.7729 1
F F5 8 0.1735 0.6735 0.8265 1
] | 4.631 | 0.0 | 0.654 | 0.0 |
MP | K2RbGdV2O8 | data_[K2Rb1Gd1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0687]
_cell_length_b [6.0687]
_cell_length_c [7.8527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2RbGdV2O8]
_chemical_formula_sum '[K2 Rb1 Gd1 V2 O8]'
_cell_volume [250.4647]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.2002 1
Rb Rb1 1 0.0000 0.0000 0.5000 1
Gd Gd2 1 0.0000 0.0000 0.0000 1
V V3 2 0.3333 0.6667 0.7482 1
O O4 6 0.1756 0.3513 0.8259 1
O O5 2 0.3333 0.6667 0.5335 1
] | 3.389 | 0.0 | 0.5774 | 0.0 |
MP | SrTaNO2 | data_[Sr4Ta4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.7309]
_cell_length_b [5.7217]
_cell_length_c [9.9792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrTaNO2]
_chemical_formula_sum '[Sr4 Ta4 N4 O8]'
_cell_volume [268.0636]
_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 2 0.2304 0.2378 0.2374 1
Sr Sr1 2 0.7290 0.2647 0.7376 1
Ta Ta2 2 0.4651 0.2575 0.9813 1
Ta Ta3 2 0.9970 0.2544 0.4980 1
N N4 2 0.1990 0.2416 0.7335 1
N N5 2 0.2288 0.4768 0.0010 1
O O6 2 0.2855 0.0270 0.5040 1
O O7 2 0.6875 0.4715 0.4614 1
O O8 2 0.7467 0.0296 0.9613 1
O O9 2 0.7769 0.2477 0.2305 1
] | 1.707 | 0.003 | 0.4208 | 0.0058 |
MP | Dy12Si5S28 | data_[Dy12Si5S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8633]
_cell_length_b [11.2947]
_cell_length_c [11.3528]
_cell_angle_alpha [119.7967]
_cell_angle_beta [115.7395]
_cell_angle_gamma [90.0027]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy12Si5S28]
_chemical_formula_sum '[Dy12 Si5 S28]'
_cell_volume [950.1964]
_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
[
Dy Dy0 1 0.1184 0.0210 0.7733 1
Dy Dy1 1 0.1293 0.5003 0.7654 1
Dy Dy2 1 0.2271 0.3073 0.3441 1
Dy Dy3 1 0.2346 0.7997 0.3656 1
Dy Dy4 1 0.3475 0.4249 0.1206 1
Dy Dy5 1 0.3625 0.9451 0.1261 1
Dy Dy6 1 0.6349 0.5531 0.8717 1
Dy Dy7 1 0.6564 0.0757 0.8818 1
Dy Dy8 1 0.7619 0.7007 0.6358 1
Dy Dy9 1 0.7742 0.1910 0.6534 1
Dy Dy10 1 0.8770 0.0029 0.2401 1
Dy Dy11 1 0.8781 0.4767 0.2247 1
Si Si12 1 0.3330 0.6654 0.6665 1
Si Si13 1 0.3338 0.1646 0.6669 1
Si Si14 1 0.6647 0.2503 0.3344 1
Si Si15 1 0.6682 0.7488 0.3315 1
Si Si16 1 0.9993 0.7592 0.9997 1
S S17 1 0.0783 0.7937 0.8453 1
S S18 1 0.0903 0.2996 0.8337 1
S S19 1 0.1059 0.0138 0.5174 1
S S20 1 0.1063 0.5177 0.5226 1
S S21 1 0.1539 0.9868 0.2325 1
S S22 1 0.1669 0.5116 0.2572 1
S S23 1 0.2294 0.6908 0.0834 1
S S24 1 0.2586 0.1743 0.0890 1
S S25 1 0.3284 0.3450 0.6560 1
S S26 1 0.3383 0.8558 0.6768 1
S S27 1 0.4130 0.7030 0.8948 1
S S28 1 0.4141 0.2021 0.8929 1
S S29 1 0.4777 0.0469 0.5831 1
S S30 1 0.4832 0.5509 0.5898 1
S S31 1 0.5131 0.7078 0.4016 1
S S32 1 0.5231 0.2173 0.4215 1
S S33 1 0.5843 0.5586 0.1045 1
S S34 1 0.5905 0.0611 0.1072 1
S S35 1 0.6665 0.4355 0.3333 1
S S36 1 0.6671 0.9353 0.3331 1
S S37 1 0.7434 0.3380 0.9097 1
S S38 1 0.7675 0.8317 0.9219 1
S S39 1 0.8303 0.9993 0.7401 1
S S40 1 0.8529 0.5349 0.7707 1
S S41 1 0.8897 0.2515 0.4892 1
S S42 1 0.8969 0.7436 0.4736 1
S S43 1 0.9130 0.2154 0.1700 1
S S44 1 0.9165 0.7224 0.1475 1
] | 1.647 | 0.02 | 0.4132 | 0.0264 |
MP | Sb9Se4F39 | data_[Sb36Se16F156]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.9822]
_cell_length_b [13.7392]
_cell_length_c [17.4437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb9Se4F39]
_chemical_formula_sum '[Sb36 Se16 F156]'
_cell_volume [3827.6252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0308 0.0484 0.4109 1
Sb Sb1 4 0.0312 0.2253 0.7315 1
Sb Sb2 4 0.1972 0.6238 0.2125 1
Sb Sb3 4 0.2352 0.7129 0.9525 1
Sb Sb4 4 0.2417 0.5219 0.6907 1
Sb Sb5 4 0.2671 0.2094 0.4394 1
Sb Sb6 4 0.3120 0.1476 0.7064 1
Sb Sb7 4 0.4650 0.5622 0.9159 1
Sb Sb8 4 0.4673 0.6865 0.2555 1
Se Se9 4 0.0121 0.6136 0.5265 1
Se Se10 4 0.0695 0.5155 0.4344 1
Se Se11 4 0.4030 0.0322 0.0107 1
Se Se12 4 0.4857 0.5955 0.5549 1
F F13 4 0.0086 0.6714 0.0506 1
F F14 4 0.0108 0.6203 0.8309 1
F F15 4 0.0284 0.1431 0.8206 1
F F16 4 0.0325 0.1912 0.1445 1
F F17 4 0.0671 0.0212 0.5306 1
F F18 4 0.0676 0.1701 0.2980 1
F F19 4 0.0839 0.7340 0.2517 1
F F20 4 0.0901 0.5642 0.1671 1
F F21 4 0.1403 0.7016 0.4627 1
F F22 4 0.1436 0.1833 0.7151 1
F F23 4 0.1482 0.0008 0.2530 1
F F24 4 0.1628 0.6069 0.9257 1
F F25 4 0.1712 0.1218 0.4324 1
F F26 4 0.1722 0.5097 0.5988 1
F F27 4 0.1762 0.5559 0.3067 1
F F28 4 0.1932 0.1844 0.9575 1
F F29 4 0.2204 0.6598 0.6897 1
F F30 4 0.2304 0.6740 0.0584 1
F F31 4 0.2409 0.7493 0.8471 1
F F32 4 0.2513 0.0093 0.6773 1
F F33 4 0.2570 0.2346 0.3313 1
F F34 4 0.2683 0.1139 0.1827 1
F F35 4 0.2766 0.1841 0.5480 1
F F36 4 0.3101 0.6844 0.4811 1
F F37 4 0.3152 0.5340 0.7790 1
F F38 4 0.3312 0.6266 0.9411 1
F F39 4 0.3363 0.5500 0.6262 1
F F40 4 0.3399 0.1027 0.4205 1
F F41 4 0.3465 0.0833 0.8001 1
F F42 4 0.3549 0.6341 0.2538 1
F F43 4 0.3620 0.2036 0.9481 1
F F44 4 0.4108 0.0910 0.6556 1
F F45 4 0.4185 0.2409 0.2433 1
F F46 4 0.4322 0.6988 0.8087 1
F F47 4 0.4345 0.5179 0.0301 1
F F48 4 0.4438 0.7498 0.1601 1
F F49 4 0.4920 0.0758 0.2977 1
F F50 4 0.4927 0.6252 0.3512 1
F F51 4 0.4944 0.1781 0.5339 1
] | 1.927 | 0.0 | 0.447 | 0.0 |
MP | SrMgSi | data_[Sr4Mg4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8228]
_cell_length_b [4.5963]
_cell_length_c [8.5306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrMgSi]
_chemical_formula_sum '[Sr4 Mg4 Si4]'
_cell_volume [306.7272]
_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 0.0150 0.2500 0.8165 1
Mg Mg1 4 0.1431 0.2500 0.4363 1
Si Si2 4 0.2187 0.7500 0.6095 1
] | 0.033 | 0.0 | 0.0272 | 0.0 |
MP | SbIrS | data_[Sb4Ir4S4]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [6.1116]
_cell_length_b [6.0985]
_cell_length_c [6.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [SbIrS]
_chemical_formula_sum '[Sb4 Ir4 S4]'
_cell_volume [227.7909]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1203 0.6340 0.1177 1
Ir Ir1 4 0.0110 0.2330 0.0009 1
S S2 4 0.1181 0.1262 0.3792 1
] | 1.07 | 0.003 | 0.3273 | 0.0058 |
MP | RbCa2Ta3O10 | data_[Rb1Ca2Ta3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9414]
_cell_length_b [3.9414]
_cell_length_c [15.3127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbCa2Ta3O10]
_chemical_formula_sum '[Rb1 Ca2 Ta3 O10]'
_cell_volume [237.8798]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.5000 1
Ca Ca1 2 0.5000 0.5000 0.1502 1
Ta Ta2 2 0.0000 0.0000 0.2800 1
Ta Ta3 1 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.5000 0.2526 1
O O5 2 0.0000 0.0000 0.1288 1
O O6 2 0.0000 0.0000 0.3974 1
O O7 2 0.0000 0.5000 0.0000 1
] | 2.202 | 0.027 | 0.4766 | 0.0335 |
MP | V3CrNi2(PO4)6 | data_[V9Cr3Ni6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5978]
_cell_length_b [8.5978]
_cell_length_c [20.5773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [V3CrNi2(PO4)6]
_chemical_formula_sum '[V9 Cr3 Ni6 P18 O72]'
_cell_volume [1317.3169]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 3 0.0000 0.0000 0.1422 1
V V1 3 0.0000 0.0000 0.3574 1
V V2 3 0.0000 0.0000 0.6418 1
Cr Cr3 3 0.0000 0.0000 0.8589 1
Ni Ni4 3 0.0000 0.0000 0.4994 1
Ni Ni5 3 0.0000 0.0000 0.9999 1
P P6 9 0.0000 0.7070 0.7507 1
P P7 9 0.0402 0.3734 0.9160 1
O O8 9 0.0022 0.8027 0.8126 1
O O9 9 0.0084 0.1953 0.3111 1
O O10 9 0.0132 0.8348 0.4230 1
O O11 9 0.0214 0.1857 0.9259 1
O O12 9 0.1380 0.6715 0.3556 1
O O13 9 0.1458 0.4727 0.8548 1
O O14 9 0.1665 0.4812 0.2397 1
O O15 9 0.1699 0.6835 0.7440 1
] | 0.123 | 0.007 | 0.0753 | 0.0115 |
MP | P2H24PdC12(BrN3)2 | data_[P4H48Pd2C24Br4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4346]
_cell_length_b [12.0218]
_cell_length_c [12.3712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7821]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2H24PdC12(BrN3)2]
_chemical_formula_sum '[P4 H48 Pd2 C24 Br4 N12]'
_cell_volume [939.9084]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.4122 0.1744 0.5479 1
H H1 4 0.0252 0.1732 0.4380 1
H H2 4 0.0439 0.2497 0.1229 1
H H3 4 0.1052 0.1061 0.1612 1
H H4 4 0.1119 0.2474 0.8527 1
H H5 4 0.2236 0.5035 0.5398 1
H H6 4 0.2485 0.0643 0.9206 1
H H7 4 0.2660 0.7113 0.3615 1
H H8 4 0.3241 0.6459 0.1967 1
H H9 4 0.3253 0.1156 0.7053 1
H H10 4 0.4067 0.6602 0.7197 1
H H11 4 0.4489 0.6758 0.5229 1
H H12 4 0.4753 0.0464 0.2664 1
Pd Pd13 2 0.5000 0.0000 0.5000 1
C C14 4 0.1409 0.2356 0.4480 1
C C15 4 0.1492 0.1817 0.1302 1
C C16 4 0.2660 0.0756 0.0140 1
C C17 4 0.4296 0.1800 0.7047 1
C C18 4 0.4339 0.6954 0.4317 1
C C19 4 0.4892 0.6231 0.2671 1
Br Br20 4 0.1196 0.5458 0.8594 1
N N21 4 0.1173 0.1618 0.0037 1
N N22 4 0.3692 0.2108 0.2286 1
N N23 4 0.4889 0.1018 0.1092 1
] | 1.715 | 0.224 | 0.4218 | 0.1695 |
MP | Li2Mn2(SiO3)3 | data_[Li12Mn12Si18O54]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [10.1802]
_cell_length_b [10.1802]
_cell_length_c [12.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [Li2Mn2(SiO3)3]
_chemical_formula_sum '[Li12 Mn12 Si18 O54]'
_cell_volume [1123.7366]
_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 3 0.1500 0.5303 0.5192 1
Li Li1 3 0.2059 0.4935 0.0151 1
Li Li2 3 0.3330 0.3241 0.0829 1
Li Li3 3 0.5049 0.1391 0.6843 1
Mn Mn4 3 0.0103 0.1807 0.1738 1
Mn Mn5 3 0.0257 0.6938 0.9214 1
Mn Mn6 3 0.3042 0.2991 0.3348 1
Mn Mn7 3 0.5216 0.1677 0.1559 1
Si Si8 3 0.0529 0.2004 0.9021 1
Si Si9 3 0.1508 0.5275 0.2505 1
Si Si10 3 0.1709 0.4982 0.7725 1
Si Si11 3 0.2029 0.0447 0.7814 1
Si Si12 3 0.5019 0.1746 0.9014 1
Si Si13 3 0.5252 0.1428 0.4250 1
O O14 3 0.0012 0.4636 0.1731 1
O O15 3 0.0441 0.3328 0.8276 1
O O16 3 0.0545 0.8755 0.7978 1
O O17 3 0.0785 0.5906 0.7767 1
O O18 3 0.1114 0.5661 0.3672 1
O O19 3 0.1124 0.2701 0.0210 1
O O20 3 0.1670 0.1144 0.2265 1
O O21 3 0.1831 0.1760 0.8427 1
O O22 3 0.1969 0.7857 0.5701 1
O O23 3 0.2351 0.4767 0.6602 1
O O24 3 0.2637 0.1064 0.6599 1
O O25 3 0.2756 0.6916 0.1953 1
O O26 3 0.3433 0.0378 0.8466 1
O O27 3 0.4214 0.2205 0.4421 1
O O28 3 0.4800 0.2451 0.0110 1
O O29 3 0.4921 0.3769 0.2280 1
O O30 3 0.5452 0.4458 0.6396 1
O O31 3 0.5697 0.3045 0.8050 1
] | 2.617 | 0.055 | 0.5161 | 0.0585 |
MP | SbI(OF4)2 | data_[Sb4I4O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9034]
_cell_length_b [10.2487]
_cell_length_c [12.9560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbI(OF4)2]
_chemical_formula_sum '[Sb4 I4 O8 F32]'
_cell_volume [765.1422]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.4977 0.2485 0.0094 1
I I1 4 0.2266 0.0089 0.3186 1
O O2 4 0.2995 0.5849 0.9423 1
O O3 4 0.4054 0.1536 0.3646 1
F F4 4 0.0372 0.6255 0.7525 1
F F5 4 0.0377 0.5752 0.1443 1
F F6 4 0.1288 0.0941 0.1901 1
F F7 4 0.2475 0.1677 0.5534 1
F F8 4 0.2476 0.6937 0.5468 1
F F9 4 0.3111 0.1059 0.9506 1
F F10 4 0.3899 0.6720 0.3563 1
F F11 4 0.4602 0.5622 0.7602 1
] | 2.301 | 0.025 | 0.4866 | 0.0315 |
MP | Na8Te4W7O36 | data_[Na32Te16W28O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [34.3851]
_cell_length_b [7.4322]
_cell_length_c [13.3847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3273]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na8Te4W7O36]
_chemical_formula_sum '[Na32 Te16 W28 O144]'
_cell_volume [3164.1120]
_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 0.1008 0.0198 0.8998 1
Na Na1 4 0.2004 0.4709 0.6392 1
Na Na2 4 0.2055 0.2436 0.3935 1
Na Na3 4 0.2085 0.0108 0.1519 1
Na Na4 4 0.3027 0.0117 0.4048 1
Na Na5 4 0.3995 0.2465 0.0486 1
Na Na6 4 0.4043 0.0221 0.2945 1
Na Na7 4 0.4987 0.4830 0.1827 1
Te Te8 4 0.1160 0.4995 0.4064 1
Te Te9 4 0.2953 0.4967 0.8911 1
Te Te10 4 0.4048 0.4892 0.7555 1
Te Te11 4 0.4822 0.0193 0.6686 1
W W12 4 0.1056 0.2526 0.6379 1
W W13 4 0.1148 0.2408 0.1493 1
W W14 4 0.2031 0.2180 0.8834 1
W W15 4 0.2995 0.2338 0.6409 1
W W16 4 0.3020 0.2593 0.1361 1
W W17 4 0.4929 0.2385 0.9401 1
W W18 4 0.4982 0.2709 0.4530 1
O O19 4 0.0004 0.0207 0.5001 1
O O20 4 0.0156 0.1871 0.8450 1
O O21 4 0.0499 0.2732 0.0620 1
O O22 4 0.0516 0.3040 0.5228 1
O O23 4 0.0861 0.1984 0.7399 1
O O24 4 0.1067 0.0074 0.5892 1
O O25 4 0.1079 0.1867 0.2729 1
O O26 4 0.1111 0.4956 0.1719 1
O O27 4 0.1129 0.3038 0.9922 1
O O28 4 0.1328 0.3217 0.5179 1
O O29 4 0.1657 0.2367 0.7312 1
O O30 4 0.1720 0.0740 0.9301 1
O O31 4 0.1721 0.2406 0.1967 1
O O32 4 0.1727 0.4582 0.9167 1
O O33 4 0.2339 0.0499 0.8492 1
O O34 4 0.2370 0.4390 0.8393 1
O O35 4 0.2428 0.2034 0.5887 1
O O36 4 0.2457 0.2507 0.0312 1
O O37 4 0.2904 0.1892 0.2499 1
O O38 4 0.2920 0.4937 0.6563 1
O O39 4 0.2931 0.3028 0.4782 1
O O40 4 0.3116 0.1888 0.7817 1
O O41 4 0.3149 0.0078 0.1054 1
O O42 4 0.3194 0.3190 0.0006 1
O O43 4 0.3625 0.3167 0.6827 1
O O44 4 0.3632 0.3091 0.2146 1
O O45 4 0.3771 0.1567 0.4624 1
O O46 4 0.3800 0.3217 0.4669 1
O O47 4 0.4279 0.0078 0.1616 1
O O48 4 0.4285 0.4859 0.1559 1
O O49 4 0.4290 0.2997 0.8653 1
O O50 4 0.4358 0.3313 0.3604 1
O O51 4 0.4719 0.2109 0.5671 1
O O52 4 0.4768 0.1835 0.0708 1
O O53 4 0.4827 0.0151 0.4069 1
O O54 4 0.5000 0.2927 0.8170 1
] | 0.934 | 0.4 | 0.3026 | 0.2548 |
MP | H8C3SN(OF)3 | data_[H32C12S4N4O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0996]
_cell_length_b [8.2864]
_cell_length_c [11.1145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8C3SN(OF)3]
_chemical_formula_sum '[H32 C12 S4 N4 O12 F12]'
_cell_volume [837.9906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0312 0.2330 0.2684 1
H H1 4 0.1280 0.1364 0.1614 1
H H2 4 0.1339 0.0789 0.6313 1
H H3 4 0.1687 0.0117 0.3557 1
H H4 4 0.2141 0.0557 0.7790 1
H H5 4 0.2314 0.2049 0.4111 1
H H6 4 0.3133 0.1590 0.6638 1
H H7 4 0.3333 0.0992 0.2987 1
C C8 4 0.2043 0.1345 0.7002 1
C C9 4 0.2235 0.1251 0.3328 1
C C10 4 0.3727 0.7224 0.5356 1
S S11 4 0.1763 0.6553 0.5398 1
N N12 4 0.1370 0.2097 0.2372 1
O O13 4 0.1062 0.7461 0.4430 1
O O14 4 0.1328 0.7001 0.6619 1
O O15 4 0.1869 0.0195 0.0212 1
F F16 4 0.3843 0.6164 0.0582 1
F F17 4 0.4319 0.6944 0.4260 1
F F18 4 0.4554 0.6437 0.6197 1
] | 5.809 | 0.271 | 0.7109 | 0.1943 |
MP | PbIF | data_[Pb2I2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2359]
_cell_length_b [4.2359]
_cell_length_c [9.4597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PbIF]
_chemical_formula_sum '[Pb2 I2 F2]'
_cell_volume [169.7303]
_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
[
Pb Pb0 2 0.0000 0.5000 0.8427 1
I I1 2 0.0000 0.5000 0.3282 1
F F2 2 0.0000 0.0000 0.0000 1
] | 2.078 | 0.021 | 0.4636 | 0.0275 |
MP | PdBr2 | data_[Pd4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9878]
_cell_length_b [4.7958]
_cell_length_c [6.6454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PdBr2]
_chemical_formula_sum '[Pd4 Br8]'
_cell_volume [434.8730]
_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
[
Pd Pd0 4 0.0000 0.5000 0.0000 1
Br Br1 8 0.1226 0.3502 0.3069 1
] | 0.979 | 0.0 | 0.311 | 0.0 |
MP | LiMn2OF3 | data_[Li2Mn4O2F6]
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 [P-3m1]
_cell_length_a [6.2762]
_cell_length_b [6.2762]
_cell_length_c [5.2776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [LiMn2OF3]
_chemical_formula_sum '[Li2 Mn4 O2 F6]'
_cell_volume [180.0355]
_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 0.3333 0.6667 0.9779 1
Mn Mn1 3 0.0000 0.5000 0.5000 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
O O3 2 0.3333 0.6667 0.3328 1
F F4 6 0.1729 0.3459 0.7862 1
] | 1.856 | 0.077 | 0.4388 | 0.076 |
MP | Cs2TlAsI6 | data_[Cs8Tl4As4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4179]
_cell_length_b [12.4179]
_cell_length_c [12.4179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlAsI6]
_chemical_formula_sum '[Cs8 Tl4 As4 I24]'
_cell_volume [1914.9002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2327 1
] | 1.005 | 0.0 | 0.3158 | 0.0 |
MP | Ce3SnO8 | data_[Ce9Sn3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8105]
_cell_length_b [3.8105]
_cell_length_c [37.5536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce3SnO8]
_chemical_formula_sum '[Ce9 Sn3 O24]'
_cell_volume [472.2115]
_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
[
Ce Ce0 6 0.0000 0.0000 0.2521 1
Ce Ce1 3 -0.0000 -0.0000 0.5000 1
Sn Sn2 3 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.0586 1
O O4 6 0.0000 0.0000 0.1882 1
O O5 6 0.0000 0.0000 0.3156 1
O O6 6 0.0000 0.0000 0.4360 1
] | 1.57 | 0.098 | 0.4031 | 0.0914 |
MP | Mg2Cr5(PO4)6 | data_[Mg2Cr5P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3746]
_cell_length_b [8.0011]
_cell_length_c [9.4184]
_cell_angle_alpha [105.4087]
_cell_angle_beta [108.2697]
_cell_angle_gamma [101.1242]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2Cr5(PO4)6]
_chemical_formula_sum '[Mg2 Cr5 P6 O24]'
_cell_volume [419.2634]
_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 2 0.2849 0.3105 0.7915 1
Cr Cr1 2 0.0513 0.2175 0.0238 1
Cr Cr2 2 0.3827 0.9588 0.6114 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
P P4 2 0.0930 0.0941 0.3333 1
P P5 2 0.2264 0.6482 0.2662 1
P P6 2 0.3926 0.7339 0.8682 1
O O7 2 0.0123 0.6878 0.1583 1
O O8 2 0.0696 0.0484 0.1553 1
O O9 2 0.1182 0.2883 0.4181 1
O O10 2 0.1198 0.0364 0.6609 1
O O11 2 0.2076 0.4484 0.2046 1
O O12 2 0.2273 0.7033 0.4395 1
O O13 2 0.2478 0.7856 0.9652 1
O O14 2 0.2735 0.5384 0.7417 1
O O15 2 0.3143 0.0418 0.4185 1
O O16 2 0.3722 0.2644 0.0063 1
O O17 2 0.4488 0.8695 0.7876 1
O O18 2 0.4564 0.7635 0.2682 1
] | 0.684 | 0.007 | 0.2506 | 0.0115 |
MP | Mg3Si4(BiO7)2 | data_[Mg12Si16Bi8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.4352]
_cell_length_b [8.3965]
_cell_length_c [10.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.7525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Si4(BiO7)2]
_chemical_formula_sum '[Mg12 Si16 Bi8 O56]'
_cell_volume [1234.2482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1833 0.1155 0.4246 1
Mg Mg1 4 0.0000 0.3882 0.2500 1
Si Si2 8 0.1222 0.3861 0.1177 1
Si Si3 8 0.1972 0.2871 0.7189 1
Bi Bi4 4 0.0000 0.0000 0.0000 1
Bi Bi5 4 0.0000 0.2246 0.7500 1
O O6 8 0.0530 0.4549 0.9370 1
O O7 8 0.0761 0.2657 0.1850 1
O O8 8 0.0896 0.0242 0.9081 1
O O9 8 0.1109 0.1759 0.6869 1
O O10 8 0.1785 0.5287 0.2558 1
O O11 8 0.2056 0.2850 0.1229 1
O O12 8 0.2092 0.2937 0.5742 1
] | 2.619 | 0.182 | 0.5163 | 0.1456 |
MP | CsSnF3 | data_[Cs4Sn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9613]
_cell_length_b [6.6693]
_cell_length_c [15.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSnF3]
_chemical_formula_sum '[Cs4 Sn4 F12]'
_cell_volume [483.0227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1205 0.5226 0.8584 1
Sn Sn1 4 0.3651 0.5246 0.6157 1
F F2 4 0.0314 0.0495 0.8601 1
F F3 4 0.2931 0.6964 0.0512 1
F F4 4 0.4700 0.1840 0.7633 1
] | 3.785 | 0.0 | 0.6042 | 0.0 |
MP | Li5Mn5O9F | data_[Li5Mn5O9F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2218]
_cell_length_b [5.3614]
_cell_length_c [7.8926]
_cell_angle_alpha [105.6945]
_cell_angle_beta [104.5269]
_cell_angle_gamma [101.6382]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn5O9F]
_chemical_formula_sum '[Li5 Mn5 O9 F1]'
_cell_volume [197.1190]
_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 0.1107 0.2007 0.7005 1
Li Li1 1 0.3007 0.6094 0.1033 1
Li Li2 1 0.4980 0.9753 0.4840 1
Li Li3 1 0.6947 0.4199 0.9086 1
Li Li4 1 0.9004 0.8001 0.3080 1
Mn Mn5 1 0.0036 0.9907 0.0069 1
Mn Mn6 1 0.2029 0.3995 0.3984 1
Mn Mn7 1 0.3851 0.7972 0.8032 1
Mn Mn8 1 0.6076 0.1930 0.1977 1
Mn Mn9 1 0.7960 0.5865 0.5983 1
O O10 1 0.0187 0.5936 0.8353 1
O O11 1 0.1342 0.7970 0.5708 1
O O12 1 0.2889 0.0159 0.2553 1
O O13 1 0.3710 0.1667 0.9496 1
O O14 1 0.4489 0.4488 0.6495 1
O O15 1 0.5445 0.5949 0.3675 1
O O16 1 0.6285 0.7888 0.0283 1
O O17 1 0.8668 0.2060 0.4334 1
O O18 1 0.9488 0.3899 0.1638 1
F F19 1 0.7499 0.0262 0.7376 1
] | 0.737 | 0.058 | 0.2625 | 0.061 |
MP | Li4Sn(BO3)2 | data_[Li8Sn2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.5019]
_cell_length_b [9.4626]
_cell_length_c [3.5553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li4Sn(BO3)2]
_chemical_formula_sum '[Li8 Sn2 B4 O12]'
_cell_volume [286.0213]
_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 0.0156 0.2011 0.0000 1
Li Li1 4 0.1731 0.0450 0.5000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
B B3 4 0.2268 0.7878 0.5000 1
O O4 4 0.0771 0.8450 0.5000 1
O O5 4 0.1431 0.3795 0.0000 1
O O6 4 0.2398 0.1428 0.0000 1
] | 2.669 | 0.08 | 0.5207 | 0.0783 |
MP | Be3Zn4Si3SO12 | data_[Be6Zn8Si6S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.1978]
_cell_length_b [8.1978]
_cell_length_c [8.1978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Zn4Si3SO12]
_chemical_formula_sum '[Be6 Zn8 Si6 S2 O24]'
_cell_volume [550.9249]
_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
[
Be Be0 6 0.0000 0.5000 0.2500 1
Zn Zn1 8 0.1658 0.1658 0.1658 1
Si Si2 6 0.0000 0.2500 0.5000 1
S S3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0930 0.3622 0.6381 1
] | 4.203 | 0.0 | 0.6299 | 0.0 |
MP | SrCa7Ti3Mn5O20 | data_[Sr4Ca28Ti12Mn20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.2673]
_cell_length_b [11.3883]
_cell_length_c [15.5164]
_cell_angle_alpha [90.0913]
_cell_angle_beta [90.5579]
_cell_angle_gamma [91.3412]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Ti3Mn5O20]
_chemical_formula_sum '[Sr4 Ca28 Ti12 Mn20 O80]'
_cell_volume [1990.3512]
_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 1 0.0151 0.4693 0.8761 1
Sr Sr1 1 0.4801 0.0081 0.6204 1
Sr Sr2 1 0.7521 0.7382 0.6149 1
Sr Sr3 1 0.7697 0.7755 0.8797 1
Ca Ca4 1 0.0200 0.9831 0.3778 1
Ca Ca5 1 0.0205 0.4649 0.3792 1
Ca Ca6 1 0.0251 0.9724 0.8778 1
Ca Ca7 1 0.0462 0.9866 0.6156 1
Ca Ca8 1 0.0469 0.9914 0.1210 1
Ca Ca9 1 0.0485 0.4907 0.1206 1
Ca Ca10 1 0.0491 0.4845 0.6119 1
Ca Ca11 1 0.2261 0.7492 0.3822 1
Ca Ca12 1 0.2309 0.2485 0.3842 1
Ca Ca13 1 0.2447 0.2489 0.8736 1
Ca Ca14 1 0.2453 0.7508 0.8753 1
Ca Ca15 1 0.2585 0.2326 0.6192 1
Ca Ca16 1 0.2641 0.7518 0.1406 1
Ca Ca17 1 0.2642 0.7372 0.6167 1
Ca Ca18 1 0.2684 0.2513 0.1389 1
Ca Ca19 1 0.4437 0.0223 0.3756 1
Ca Ca20 1 0.4519 0.5219 0.8745 1
Ca Ca21 1 0.4530 0.0216 0.8756 1
Ca Ca22 1 0.4532 0.5211 0.3725 1
Ca Ca23 1 0.4722 0.0176 0.1317 1
Ca Ca24 1 0.4814 0.5221 0.1280 1
Ca Ca25 1 0.4868 0.5090 0.6267 1
Ca Ca26 1 0.7539 0.7258 0.1136 1
Ca Ca27 1 0.7547 0.2862 0.6047 1
Ca Ca28 1 0.7559 0.2457 0.1105 1
Ca Ca29 1 0.7672 0.2567 0.8837 1
Ca Ca30 1 0.7689 0.7803 0.3792 1
Ca Ca31 1 0.7843 0.2668 0.3848 1
Ti Ti32 1 0.0002 0.7301 0.4992 1
Ti Ti33 1 0.0029 0.2175 0.7430 1
Ti Ti34 1 0.0125 0.7207 0.7443 1
Ti Ti35 1 0.0189 0.7341 0.0061 1
Ti Ti36 1 0.0192 0.2320 0.0050 1
Ti Ti37 1 0.7322 0.5433 0.7659 1
Ti Ti38 1 0.7354 0.0561 0.2619 1
Ti Ti39 1 0.7388 0.0600 0.7516 1
Ti Ti40 1 0.7583 0.9869 0.5262 1
Ti Ti41 1 0.7585 0.9773 0.0335 1
Ti Ti42 1 0.7633 0.4788 0.0213 1
Ti Ti43 1 0.9948 0.7224 0.2479 1
Mn Mn44 1 0.0077 0.2298 0.2444 1
Mn Mn45 1 0.0087 0.2415 0.5044 1
Mn Mn46 1 0.2454 0.0022 0.2512 1
Mn Mn47 1 0.2465 0.9964 0.4964 1
Mn Mn48 1 0.2484 0.4991 0.2502 1
Mn Mn49 1 0.2529 0.9927 0.7499 1
Mn Mn50 1 0.2569 0.0074 0.9998 1
Mn Mn51 1 0.2570 0.4939 0.7487 1
Mn Mn52 1 0.2597 0.4963 0.4972 1
Mn Mn53 1 0.2598 0.5063 0.9999 1
Mn Mn54 1 0.4907 0.7530 0.2585 1
Mn Mn55 1 0.4939 0.7464 0.7465 1
Mn Mn56 1 0.4966 0.7623 0.4932 1
Mn Mn57 1 0.4967 0.7753 0.0105 1
Mn Mn58 1 0.4991 0.2482 0.7453 1
Mn Mn59 1 0.4999 0.2718 0.0090 1
Mn Mn60 1 0.5040 0.2517 0.2535 1
Mn Mn61 1 0.5086 0.2740 0.5052 1
Mn Mn62 1 0.7245 0.5555 0.2669 1
Mn Mn63 1 0.7731 0.4951 0.4746 1
O O64 1 0.0027 0.2608 0.3792 1
O O65 1 0.0660 0.5843 0.2615 1
O O66 1 0.0808 0.0847 0.7618 1
O O67 1 0.0873 0.5993 0.4840 1
O O68 1 0.0898 0.5883 0.7555 1
O O69 1 0.0906 0.0746 0.2558 1
O O70 1 0.1005 0.0917 0.9867 1
O O71 1 0.1028 0.5969 0.9883 1
O O72 1 0.1044 0.0984 0.4878 1
O O73 1 0.1100 0.3423 0.7349 1
O O74 1 0.1116 0.8333 0.2197 1
O O75 1 0.1256 0.8404 0.7288 1
O O76 1 0.1301 0.8363 0.5196 1
O O77 1 0.1394 0.8351 0.0281 1
O O78 1 0.1412 0.3336 0.0229 1
O O79 1 0.1422 0.3568 0.2212 1
O O80 1 0.1614 0.3521 0.5227 1
O O81 1 0.2341 0.9579 0.3724 1
O O82 1 0.2411 0.9583 0.8788 1
O O83 1 0.2424 0.4564 0.3719 1
O O84 1 0.2473 0.4567 0.8775 1
O O85 1 0.2519 0.0256 0.6209 1
O O86 1 0.2557 0.5444 0.1260 1
O O87 1 0.2559 0.0431 0.1254 1
O O88 1 0.2585 0.5327 0.6207 1
O O89 1 0.3348 0.6519 0.2728 1
O O90 1 0.3443 0.6537 0.7694 1
O O91 1 0.3446 0.1552 0.7632 1
O O92 1 0.3473 0.1613 0.2765 1
O O93 1 0.3516 0.6486 0.4750 1
O O94 1 0.3711 0.1616 0.9664 1
O O95 1 0.3739 0.6607 0.9683 1
O O96 1 0.3784 0.1605 0.4840 1
O O97 1 0.3883 0.9006 0.4994 1
O O98 1 0.3988 0.9062 0.2435 1
O O99 1 0.4022 0.9220 0.0126 1
O O100 1 0.4055 0.4195 0.0139 1
O O101 1 0.4212 0.4136 0.5014 1
O O102 1 0.4288 0.9065 0.7540 1
O O103 1 0.4296 0.4081 0.7480 1
O O104 1 0.4461 0.4165 0.2463 1
O O105 1 0.5325 0.7092 0.6182 1
O O106 1 0.5433 0.7187 0.1330 1
O O107 1 0.5510 0.2064 0.1281 1
O O108 1 0.5590 0.2142 0.6226 1
O O109 1 0.6003 0.6612 0.3403 1
O O110 1 0.6063 0.1165 0.3162 1
O O111 1 0.6104 0.6308 0.8132 1
O O112 1 0.6142 0.1241 0.8109 1
O O113 1 0.6422 0.8882 0.4784 1
O O114 1 0.6464 0.8806 0.9838 1
O O115 1 0.6533 0.3670 0.9809 1
O O116 1 0.6536 0.3584 0.4798 1
O O117 1 0.6993 0.4851 0.6592 1
O O118 1 0.7108 0.5063 0.1324 1
O O119 1 0.7114 0.9861 0.1498 1
O O120 1 0.7128 0.9793 0.6455 1
O O121 1 0.7749 0.1241 0.9935 1
O O122 1 0.7853 0.1365 0.4978 1
O O123 1 0.7994 0.4425 0.8386 1
O O124 1 0.7999 0.6275 0.9860 1
O O125 1 0.8172 0.4567 0.3471 1
O O126 1 0.8175 0.1933 0.2474 1
O O127 1 0.8183 0.9696 0.3345 1
O O128 1 0.8238 0.1995 0.7415 1
O O129 1 0.8247 0.7128 0.2479 1
O O130 1 0.8248 0.9688 0.8187 1
O O131 1 0.8336 0.6609 0.4868 1
O O132 1 0.8391 0.6697 0.7538 1
O O133 1 0.8919 0.9018 0.5242 1
O O134 1 0.8922 0.8886 0.0243 1
O O135 1 0.8960 0.3882 0.0301 1
O O136 1 0.9072 0.3815 0.5224 1
O O137 1 0.9661 0.1861 0.1124 1
O O138 1 0.9701 0.6885 0.1168 1
O O139 1 0.9795 0.2493 0.8813 1
O O140 1 0.9808 0.7056 0.6242 1
O O141 1 0.9880 0.1925 0.6244 1
O O142 1 0.9962 0.7725 0.3726 1
O O143 1 0.9985 0.7638 0.8773 1
] | 0.453 | 0.102 | 0.1921 | 0.0943 |
MP | LiZnPH2O5 | data_[Li8Zn8P8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [Pca2_1]
_cell_length_a [16.7352]
_cell_length_b [5.0731]
_cell_length_c [10.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiZnPH2O5]
_chemical_formula_sum '[Li8 Zn8 P8 H16 O40]'
_cell_volume [862.0751]
_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 0.0033 0.4694 0.6760 1
Li Li1 4 0.2480 0.9065 0.3979 1
Zn Zn2 4 0.0567 0.8916 0.9180 1
Zn Zn3 4 0.1909 0.5411 0.1525 1
P P4 4 0.0917 0.0149 0.2235 1
P P5 4 0.1583 0.4118 0.8490 1
H H6 4 0.0527 0.6029 0.4461 1
H H7 4 0.1194 0.6396 0.5489 1
H H8 4 0.1278 0.0939 0.5075 1
H H9 4 0.1972 0.1341 0.6064 1
O O10 4 0.0452 0.9715 0.3538 1
O O11 4 0.0462 0.8643 0.1126 1
O O12 4 0.0734 0.5370 0.8328 1
O O13 4 0.0739 0.5259 0.5272 1
O O14 4 0.0970 0.3142 0.1918 1
O O15 4 0.1513 0.1166 0.8870 1
O O16 4 0.1767 0.0105 0.5396 1
O O17 4 0.1768 0.8928 0.2389 1
O O18 4 0.2045 0.4301 0.7170 1
O O19 4 0.2046 0.5673 0.9575 1
] | 4.383 | 0.021 | 0.6403 | 0.0275 |
MP | NbCrO4 | data_[Nb2Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5751]
_cell_length_b [6.7052]
_cell_length_c [3.0990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [NbCrO4]
_chemical_formula_sum '[Nb2 Cr2 O8]'
_cell_volume [136.6247]
_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 0.5000 0.0000 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
O O2 4 0.0000 0.3048 0.5000 1
O O3 4 0.1968 0.0000 0.0000 1
] | 0.644 | 0.027 | 0.2414 | 0.0335 |
MP | KMgAs(H6O5)2 | data_[K2Mg2As2H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.2234]
_cell_length_b [6.2424]
_cell_length_c [11.2491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KMgAs(H6O5)2]
_chemical_formula_sum '[K2 Mg2 As2 H24 O20]'
_cell_volume [507.2431]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.6153 0.2940 1
Mg Mg1 2 0.0000 0.6288 0.6214 1
As As2 2 0.0000 0.0069 0.0080 1
H H3 4 0.1013 0.2925 0.7647 1
H H4 4 0.1121 0.9889 0.4966 1
H H5 4 0.1780 0.4032 0.9926 1
H H6 4 0.1820 0.1724 0.2035 1
H H7 4 0.1960 0.7943 0.8187 1
H H8 4 0.2474 0.3534 0.4994 1
O O9 4 0.1961 0.8802 0.9556 1
O O10 4 0.2087 0.5078 0.5119 1
O O11 4 0.2194 0.7310 0.7371 1
O O12 2 0.0000 0.0085 0.1610 1
O O13 2 0.0000 0.2646 0.9523 1
O O14 2 0.0000 0.3232 0.7101 1
O O15 2 0.0000 0.8961 0.5095 1
] | 4.33 | 0.013 | 0.6373 | 0.0188 |
MP | Sm2WO6 | data_[Sm8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.8456]
_cell_length_b [5.5066]
_cell_length_c [11.6873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Sm2WO6]
_chemical_formula_sum '[Sm8 W4 O24]'
_cell_volume [489.7190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.2034 0.1902 0.0769 1
Sm Sm1 2 0.0000 0.2627 0.7500 1
Sm Sm2 2 0.5000 0.3168 0.7500 1
W W3 4 0.2782 0.2534 0.3861 1
O O4 4 0.0645 0.0410 0.3961 1
O O5 4 0.1490 0.4817 0.9305 1
O O6 4 0.2163 0.4613 0.2311 1
O O7 4 0.2912 0.0101 0.7731 1
O O8 4 0.3640 0.1505 0.5451 1
O O9 4 0.4937 0.3619 0.1119 1
] | 3.604 | 0.0 | 0.5923 | 0.0 |
MP | K5(AsPb)3 | data_[K20As12Pb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.7671]
_cell_length_b [12.3473]
_cell_length_c [6.6785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K5(AsPb)3]
_chemical_formula_sum '[K20 As12 Pb12]'
_cell_volume [1630.0143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1788 0.5455 0.7292 1
K K1 4 0.0000 0.0000 0.0000 1
K K2 4 0.1031 0.2500 0.9520 1
K K3 4 0.1303 0.7500 0.2612 1
As As4 8 0.1531 0.0532 0.2348 1
As As5 4 0.0440 0.7500 0.7593 1
Pb Pb6 8 0.0439 0.1177 0.4794 1
Pb Pb7 4 0.1936 0.2500 0.4391 1
] | 0.843 | 0.0 | 0.2848 | 0.0 |
MP | Ti3(BiO3)4 | data_[Ti6Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5209]
_cell_length_b [5.4096]
_cell_length_c [16.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3(BiO3)4]
_chemical_formula_sum '[Ti6 Bi8 O24]'
_cell_volume [502.0220]
_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 0.1353 0.5000 0.2570 1
Ti Ti1 2 0.0000 0.5000 0.0000 1
Bi Bi2 4 0.1396 0.0000 0.1325 1
Bi Bi3 4 0.2222 0.0000 0.4235 1
O O4 8 0.1521 0.2588 0.7674 1
O O5 4 0.0000 0.2497 0.5000 1
O O6 4 0.0350 0.5000 0.1185 1
O O7 4 0.1771 0.5000 0.3633 1
O O8 4 0.2500 0.2500 0.0000 1
] | 1.542 | 0.041 | 0.3994 | 0.0465 |
MP | Mg2Mn3O7 | data_[Mg4Mn6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0859]
_cell_length_b [6.6401]
_cell_length_c [7.8498]
_cell_angle_alpha [114.8966]
_cell_angle_beta [98.9890]
_cell_angle_gamma [103.7367]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2Mn3O7]
_chemical_formula_sum '[Mg4 Mn6 O14]'
_cell_volume [267.4324]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.1568 0.6581 0.9354 1
Mg Mg1 2 0.3245 0.6940 0.5357 1
Mn Mn2 2 0.0710 0.0806 0.2220 1
Mn Mn3 2 0.2221 0.2160 0.6417 1
Mn Mn4 2 0.3585 0.3627 0.0779 1
O O5 2 0.0851 0.3041 0.8766 1
O O6 2 0.1085 0.8837 0.5894 1
O O7 2 0.1717 0.4304 0.2573 1
O O8 2 0.2221 0.0200 0.0069 1
O O9 2 0.3421 0.1390 0.4220 1
O O10 2 0.3459 0.5627 0.7301 1
O O11 2 0.4636 0.6826 0.1159 1
] | 0.487 | 0.044 | 0.2015 | 0.0492 |
MP | Mo2P2PbO12 | data_[Mo8P8Pb4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4346]
_cell_length_b [12.5809]
_cell_length_c [12.0710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo2P2PbO12]
_chemical_formula_sum '[Mo8 P8 Pb4 O48]'
_cell_volume [976.7602]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.2489 0.6288 0.5955 1
Mo Mo1 4 0.2527 0.1152 0.5981 1
P P2 4 0.2442 0.0636 0.8877 1
P P3 4 0.2442 0.6245 0.9602 1
Pb Pb4 4 0.0098 0.6228 0.2317 1
O O5 4 0.0590 0.5873 0.8827 1
O O6 4 0.0668 0.1428 0.9137 1
O O7 4 0.2058 0.5463 0.4388 1
O O8 4 0.2188 0.1350 0.4555 1
O O9 4 0.2360 0.5096 0.6690 1
O O10 4 0.2367 0.7449 0.9755 1
O O11 4 0.2381 0.5640 0.0719 1
O O12 4 0.2443 0.2425 0.6532 1
O O13 4 0.2510 0.0421 0.7609 1
O O14 4 0.2679 0.7250 0.7004 1
O O15 4 0.4440 0.5918 0.8982 1
O O16 4 0.4465 0.1172 0.9319 1
] | 2.757 | 0.0 | 0.5283 | 0.0 |
MP | P3H18RuC6(SO)6 | data_[P12H72Ru4C24S24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.3576]
_cell_length_b [11.3584]
_cell_length_c [13.1937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [P3H18RuC6(SO)6]
_chemical_formula_sum '[P12 H72 Ru4 C24 S24 O24]'
_cell_volume [2134.0204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1785 0.4687 0.3499 1
P P1 4 0.0000 0.0664 0.2500 1
H H2 8 0.0730 0.3831 0.9739 1
H H3 8 0.0769 0.0707 0.4628 1
H H4 8 0.0795 0.3088 0.8542 1
H H5 8 0.1123 0.1946 0.6572 1
H H6 8 0.1400 0.0648 0.9597 1
H H7 8 0.1481 0.2576 0.9696 1
H H8 8 0.1741 0.0594 0.3891 1
H H9 8 0.2115 0.1954 0.7550 1
H H10 8 0.2219 0.2562 0.6308 1
Ru Ru11 4 0.0000 0.3356 0.2500 1
C C12 8 0.1147 0.0129 0.4155 1
C C13 8 0.1188 0.3353 0.9276 1
C C14 8 0.1890 0.1876 0.6726 1
S S15 8 0.0868 0.1781 0.1880 1
S S16 8 0.0916 0.3607 0.4156 1
S S17 8 0.1172 0.4835 0.2056 1
O O18 8 0.0512 0.0291 0.8278 1
O O19 8 0.1982 0.4090 0.9101 1
O O20 8 0.2135 0.0720 0.6364 1
] | 0.157 | 0.155 | 0.0905 | 0.1293 |
MP | La(ErS2)3 | data_[La2Er6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0713]
_cell_length_b [3.9977]
_cell_length_c [11.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(ErS2)3]
_chemical_formula_sum '[La2 Er6 S12]'
_cell_volume [474.7788]
_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 0.4506 0.2500 0.8052 1
Er Er1 2 0.0570 0.2500 0.6662 1
Er Er2 2 0.1778 0.7500 0.0002 1
Er Er3 2 0.3391 0.2500 0.4121 1
S S4 2 0.0207 0.2500 0.8877 1
S S5 2 0.1060 0.2500 0.4418 1
S S6 2 0.2317 0.7500 0.7701 1
S S7 2 0.3011 0.7500 0.2511 1
S S8 2 0.3777 0.2500 0.0364 1
S S9 2 0.4177 0.7500 0.5923 1
] | 1.06 | 0.0 | 0.3256 | 0.0 |
MP | LaP2H44C14N7(Cl2O)2 | data_[La4P8H176C56N28Cl16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
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 [Cc]
_cell_length_a [18.0243]
_cell_length_b [11.0960]
_cell_length_c [16.3455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LaP2H44C14N7(Cl2O)2]
_chemical_formula_sum '[La4 P8 H176 C56 N28 Cl16 O8]'
_cell_volume [3225.9661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0026 0.2535 0.2482 1
P P1 4 0.1390 0.0089 0.3543 1
P P2 4 0.3604 0.4899 0.6459 1
H H3 4 0.0011 0.2242 0.8292 1
H H4 4 0.0027 0.4392 0.9115 1
H H5 4 0.0079 0.0642 0.6582 1
H H6 4 0.0207 0.1594 0.9305 1
H H7 4 0.0378 0.4041 0.6146 1
H H8 4 0.0648 0.3544 0.5188 1
H H9 4 0.0783 0.4915 0.0519 1
H H10 4 0.0997 0.1921 0.4562 1
H H11 4 0.1012 0.0739 0.5310 1
H H12 4 0.1274 0.3149 0.8466 1
H H13 4 0.1522 0.2518 0.9475 1
H H14 4 0.1605 0.1430 0.7227 1
H H15 4 0.1732 0.0043 0.6709 1
H H16 4 0.1750 0.1829 0.5417 1
H H17 4 0.1814 0.4406 0.7071 1
H H18 4 0.2080 0.2201 0.8690 1
H H19 4 0.2164 0.0821 0.0345 1
H H20 4 0.2226 0.4543 0.4617 1
H H21 4 0.2267 0.4403 0.0444 1
H H22 4 0.2293 0.3568 0.6374 1
H H23 4 0.2437 0.1621 0.2528 1
H H24 4 0.2469 0.4029 0.2919 1
H H25 4 0.2527 0.0972 0.7082 1
H H26 4 0.2552 0.3382 0.7468 1
H H27 4 0.2699 0.1437 0.3621 1
H H28 4 0.2729 0.0602 0.9555 1
H H29 4 0.2769 0.0456 0.5383 1
H H30 4 0.2834 0.4184 0.9655 1
H H31 4 0.2917 0.2809 0.1313 1
H H32 4 0.3177 0.0600 0.2921 1
H H33 4 0.3250 0.3168 0.4581 1
H H34 4 0.3265 0.4957 0.3290 1
H H35 4 0.3392 0.3572 0.2772 1
H H36 4 0.3472 0.2496 0.0527 1
H H37 4 0.3724 0.1864 0.1540 1
H H38 4 0.3987 0.4260 0.4689 1
H H39 4 0.4004 0.3074 0.5434 1
H H40 4 0.4037 0.0671 0.4141 1
H H41 4 0.4324 0.0222 0.0529 1
H H42 4 0.4432 0.1154 0.9706 1
H H43 4 0.4681 0.1473 0.4911 1
H H44 4 0.4794 0.3412 0.0700 1
H H45 4 0.4917 0.4344 0.3418 1
H H46 4 0.4987 0.2776 0.1719 1
C C47 4 0.0249 0.1448 0.8646 1
C C48 4 0.0422 0.4291 0.5508 1
C C49 4 0.1361 0.1301 0.4965 1
C C50 4 0.1505 0.2341 0.8808 1
C C51 4 0.1979 0.0657 0.7211 1
C C52 4 0.2359 0.4037 0.6971 1
C C53 4 0.2394 0.0139 0.9963 1
C C54 4 0.2603 0.4865 0.0037 1
C C55 4 0.2632 0.0967 0.3024 1
C C56 4 0.3016 0.4344 0.2788 1
C C57 4 0.3493 0.2671 0.1196 1
C C58 4 0.3638 0.3695 0.5034 1
C C59 4 0.4598 0.0670 0.4518 1
C C60 4 0.4748 0.3564 0.1358 1
N N61 4 0.1033 0.1294 0.8530 1
N N62 4 0.1802 0.0580 0.4469 1
N N63 4 0.2094 0.0030 0.8013 1
N N64 4 0.2899 0.4969 0.1985 1
N N65 4 0.3196 0.4414 0.5530 1
N N66 4 0.3965 0.3717 0.1472 1
N N67 4 0.4649 0.0410 0.0068 1
Cl Cl68 4 0.0876 0.2420 0.1217 1
Cl Cl69 4 0.0936 0.4259 0.3355 1
Cl Cl70 4 0.4063 0.0690 0.6606 1
Cl Cl71 4 0.4145 0.2487 0.8822 1
O O72 4 0.0758 0.0952 0.3218 1
O O73 4 0.4232 0.4033 0.6792 1
] | 3.707 | 0.109 | 0.5991 | 0.0992 |
MP | Na2PSe3 | data_[Na16P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.9405]
_cell_length_b [13.4331]
_cell_length_c [8.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Na2PSe3]
_chemical_formula_sum '[Na16 P8 Se24]'
_cell_volume [1299.6332]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.1855 0.8441 1
Na Na1 8 0.2500 0.0281 0.2500 1
P P2 8 0.0000 0.0782 0.4457 1
Se Se3 16 0.1531 0.1542 0.5331 1
Se Se4 8 0.0000 0.0526 0.1754 1
] | 1.791 | 0.0 | 0.4311 | 0.0 |
MP | LiFeF4 | data_[Li2Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.7628]
_cell_length_b [3.0790]
_cell_length_c [5.4747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li2 Fe2 F8]'
_cell_volume [156.6040]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0899 0.0000 0.7768 1
F F3 4 0.1164 0.5000 0.2451 1
] | 3.307 | 0.08 | 0.5715 | 0.0783 |
MP | LiMnO2 | data_[Li40Mn40O80]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [47.2411]
_cell_length_b [5.7615]
_cell_length_c [5.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiMnO2]
_chemical_formula_sum '[Li40 Mn40 O80]'
_cell_volume [1556.4941]
_cell_formula_units_Z [40]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0493 0.2526 0.7895 1
Li Li1 4 0.1496 0.2446 0.3907 1
Li Li2 4 0.2501 0.2558 0.9963 1
Li Li3 4 0.3494 0.2480 0.5972 1
Li Li4 4 0.4483 0.2492 0.1921 1
Li Li5 2 0.0992 0.5000 0.0924 1
Li Li6 2 0.1001 0.5000 0.5853 1
Li Li7 2 0.1981 0.0000 0.6920 1
Li Li8 2 0.2006 0.0000 0.1876 1
Li Li9 2 0.2998 0.5000 0.3017 1
Li Li10 2 0.2999 0.5000 0.7940 1
Li Li11 2 0.3988 0.0000 0.8977 1
Li Li12 2 0.3990 0.0000 0.3928 1
Li Li13 2 0.4968 0.5000 0.4872 1
Li Li14 2 0.4997 0.5000 0.9851 1
Mn Mn15 4 0.0475 0.2509 0.2889 1
Mn Mn16 4 0.1479 0.2515 0.8901 1
Mn Mn17 4 0.2481 0.2489 0.4948 1
Mn Mn18 4 0.3478 0.2511 0.0955 1
Mn Mn19 4 0.4474 0.2523 0.6921 1
Mn Mn20 2 0.0976 0.0000 0.5879 1
Mn Mn21 2 0.0978 0.0000 0.0887 1
Mn Mn22 2 0.1980 0.5000 0.1917 1
Mn Mn23 2 0.1981 0.5000 0.6924 1
Mn Mn24 2 0.2980 0.0000 0.7952 1
Mn Mn25 2 0.2980 0.0000 0.2960 1
Mn Mn26 2 0.3975 0.5000 0.3938 1
Mn Mn27 2 0.3976 0.5000 0.8940 1
Mn Mn28 2 0.4973 0.0000 0.9896 1
Mn Mn29 2 0.4974 0.0000 0.4899 1
O O30 4 0.0972 0.2308 0.3377 1
O O31 4 0.0974 0.2307 0.8379 1
O O32 4 0.1973 0.2708 0.9413 1
O O33 4 0.1976 0.2707 0.4415 1
O O34 4 0.2976 0.2313 0.0453 1
O O35 4 0.2976 0.2314 0.5452 1
O O36 4 0.3970 0.2667 0.6432 1
O O37 4 0.3972 0.2666 0.1437 1
O O38 4 0.4966 0.2331 0.7389 1
O O39 4 0.4969 0.2331 0.2392 1
O O40 2 0.0467 0.5000 0.5193 1
O O41 2 0.0468 0.5000 0.0568 1
O O42 2 0.0470 0.0000 0.0567 1
O O43 2 0.0476 0.0000 0.5199 1
O O44 2 0.1471 0.0000 0.1203 1
O O45 2 0.1475 0.5000 0.1210 1
O O46 2 0.1475 0.5000 0.6582 1
O O47 2 0.1478 0.0000 0.6584 1
O O48 2 0.2475 0.5000 0.7254 1
O O49 2 0.2475 0.5000 0.2629 1
O O50 2 0.2476 0.0000 0.2628 1
O O51 2 0.2480 0.0000 0.7256 1
O O52 2 0.3473 0.5000 0.8637 1
O O53 2 0.3473 0.5000 0.3262 1
O O54 2 0.3474 0.0000 0.3264 1
O O55 2 0.3475 0.0000 0.8640 1
O O56 2 0.4466 0.5000 0.9223 1
O O57 2 0.4467 0.0000 0.4601 1
O O58 2 0.4467 0.0000 0.9227 1
O O59 2 0.4471 0.5000 0.4603 1
] | 1.268 | 0.016 | 0.3598 | 0.0221 |
MP | Na3CoAsCO7 | data_[Na6Co2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2696]
_cell_length_b [6.8666]
_cell_length_c [9.1503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CoAsCO7]
_chemical_formula_sum '[Na6 Co2 As2 C2 O14]'
_cell_volume [331.0330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2485 0.5046 0.2602 1
Na Na1 2 0.2622 0.2500 0.9193 1
Co Co2 2 0.2829 0.7500 0.6592 1
As As3 2 0.2020 0.2500 0.5827 1
C C4 2 0.2271 0.7500 0.9414 1
O O5 4 0.2780 0.0529 0.6932 1
O O6 2 0.0259 0.7500 0.8562 1
O O7 2 0.1237 0.7500 0.4474 1
O O8 2 0.2077 0.7500 0.0823 1
O O9 2 0.3474 0.2500 0.4169 1
O O10 2 0.4493 0.7500 0.8808 1
] | 2.65 | 0.0 | 0.5191 | 0.0 |
MP | C7Cl8 | data_[C28Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4931]
_cell_length_b [11.0567]
_cell_length_c [11.8468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C7Cl8]
_chemical_formula_sum '[C28 Cl32]'
_cell_volume [1260.7364]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0014 0.2288 0.9595 1
C C1 4 0.0190 0.5506 0.6653 1
C C2 4 0.0645 0.1377 0.9163 1
C C3 4 0.1448 0.7363 0.5868 1
C C4 4 0.1658 0.5577 0.7112 1
C C5 4 0.2321 0.6573 0.6808 1
C C6 4 0.3891 0.6860 0.7431 1
Cl Cl7 4 0.0599 0.5659 0.2916 1
Cl Cl8 4 0.1033 0.1703 0.5669 1
Cl Cl9 4 0.2100 0.6565 0.0192 1
Cl Cl10 4 0.2413 0.1313 0.9678 1
Cl Cl11 4 0.2523 0.0651 0.2964 1
Cl Cl12 4 0.4126 0.6569 0.2896 1
Cl Cl13 4 0.4697 0.6571 0.6368 1
Cl Cl14 4 0.4886 0.6075 0.8814 1
] | 3.046 | 0.119 | 0.5518 | 0.106 |
MP | RbTlF4 | data_[Rb4Tl4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.4544]
_cell_length_b [8.4723]
_cell_length_c [8.5640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [RbTlF4]
_chemical_formula_sum '[Rb4 Tl4 F16]'
_cell_volume [468.3106]
_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 0.4908 0.1899 0.7500 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
F F2 8 0.2992 0.5757 0.0650 1
F F3 4 0.1111 0.5246 0.7500 1
F F4 4 0.1331 0.2500 0.0000 1
] | 2.765 | 0.0 | 0.529 | 0.0 |
MP | Ca2AlFeO5 | data_[Ca8Al4Fe4O20]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3099]
_cell_length_b [15.0427]
_cell_length_c [5.4475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2AlFeO5]
_chemical_formula_sum '[Ca8 Al4 Fe4 O20]'
_cell_volume [435.1174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0086 0.6053 0.5191 1
Al Al1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0516 0.7500 0.0608 1
O O3 8 0.0148 0.1350 0.0579 1
O O4 8 0.2482 0.0114 0.7481 1
O O5 4 0.0816 0.2500 0.6080 1
] | 1.772 | 0.041 | 0.4288 | 0.0465 |
MP | ZrI3 | data_[Zr4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [6.6604]
_cell_length_b [14.0877]
_cell_length_c [8.1253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrI3]
_chemical_formula_sum '[Zr4 I12]'
_cell_volume [762.3985]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2367 0.5000 0.2477 1
I I1 4 0.0000 0.1464 0.8983 1
I I2 4 0.0000 0.3503 0.3978 1
I I3 2 0.0000 0.0000 0.4589 1
I I4 2 0.0000 0.5000 0.9477 1
] | 0.162 | 0.0 | 0.0926 | 0.0 |
MP | ZnTe | data_[Zn3Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.3518]
_cell_length_b [4.3518]
_cell_length_c [9.7802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [ZnTe]
_chemical_formula_sum '[Zn3 Te3]'
_cell_volume [160.4017]
_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
[
Zn Zn0 3 0.0000 0.5231 0.1667 1
Te Te1 3 0.0000 0.5084 0.6667 1
] | 0.295 | 0.152 | 0.143 | 0.1274 |
MP | SiH4 | data_[Si4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6490]
_cell_length_b [5.0596]
_cell_length_c [7.6935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiH4]
_chemical_formula_sum '[Si4 H16]'
_cell_volume [289.3019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2489 0.0742 0.8642 1
H H1 4 0.0879 0.0722 0.7109 1
H H2 4 0.2053 0.5622 0.5207 1
H H3 4 0.3031 0.1471 0.4137 1
H H4 4 0.4004 0.5661 0.3118 1
] | 6.562 | 0.0 | 0.7418 | 0.0 |
MP | LiVF6 | data_[Li2V2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8094]
_cell_length_b [5.4418]
_cell_length_c [4.8420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li2 V2 F12]'
_cell_volume [244.7720]
_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 0.1303 0.5000 0.6243 1
V V1 2 0.0032 0.0000 0.0100 1
F F2 4 0.0740 0.2334 0.8159 1
F F3 4 0.4338 0.2621 0.1792 1
F F4 2 0.1670 0.0000 0.3049 1
F F5 2 0.3327 0.5000 0.7016 1
] | 3.237 | 0.05 | 0.5664 | 0.0544 |
MP | MnNb2Mo | data_[Mn2Nb4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8472]
_cell_length_b [12.3020]
_cell_length_c [19.8714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnNb2Mo]
_chemical_formula_sum '[Mn2 Nb4 Mo2]'
_cell_volume [2407.2149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Nb Nb1 4 0.2368 0.5000 0.5000 1
Mo Mo2 2 0.0000 0.5000 0.5000 1
] | 0.006 | 4.163 | 0.007 | 0.9052 |
MP | BaSm2O4 | data_[Ba4Sm8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6637]
_cell_length_b [3.5791]
_cell_length_c [12.4649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSm2O4]
_chemical_formula_sum '[Ba4 Sm8 O16]'
_cell_volume [475.7423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2476 0.2500 0.6477 1
Sm Sm1 4 0.0766 0.2500 0.8887 1
Sm Sm2 4 0.0769 0.2500 0.3890 1
O O3 4 0.0173 0.7500 0.2828 1
O O4 4 0.0712 0.2500 0.0753 1
O O5 4 0.1190 0.7500 0.5189 1
O O6 4 0.2103 0.7500 0.8347 1
] | 3.185 | 0.0 | 0.5625 | 0.0 |
MP | MgO | data_[Mg24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9949]
_cell_length_b [2.9949]
_cell_length_c [59.9466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg24 O24]'
_cell_volume [465.6534]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.0000 0.0846 1
Mg Mg1 6 0.0000 0.0000 0.2077 1
Mg Mg2 6 0.0000 0.0000 0.3756 1
Mg Mg3 3 -0.0000 -0.0000 0.5000 1
Mg Mg4 3 0.0000 0.0000 0.0000 1
O O5 6 0.0000 0.0000 0.1461 1
O O6 6 0.0000 0.0000 0.2692 1
O O7 6 0.0000 0.0000 0.3129 1
O O8 6 0.0000 0.0000 0.4384 1
] | 3.894 | 0.06 | 0.6112 | 0.0626 |
MP | K2InSi4HO11 | data_[K8In4Si16H4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
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 [P2_1/m]
_cell_length_a [11.5936]
_cell_length_b [8.5184]
_cell_length_c [11.8257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2InSi4HO11]
_chemical_formula_sum '[K8 In4 Si16 H4 O44]'
_cell_volume [1080.2687]
_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 2 0.0173 0.7500 0.0268 1
K K1 2 0.0830 0.2500 0.5829 1
K K2 2 0.4323 0.7500 0.0609 1
K K3 2 0.4712 0.2500 0.5411 1
In In4 4 0.2876 0.0059 0.2126 1
Si Si5 4 0.0106 0.0698 0.2542 1
Si Si6 4 0.2225 0.5642 0.4685 1
Si Si7 4 0.2489 0.0634 0.8963 1
Si Si8 4 0.3916 0.5591 0.7365 1
H H9 2 0.2483 0.7500 0.2890 1
H H10 2 0.4228 0.2500 0.2553 1
O O11 4 0.0899 0.0413 0.1710 1
O O12 4 0.0902 0.0343 0.4021 1
O O13 4 0.1105 0.0502 0.7831 1
O O14 4 0.2485 0.5084 0.0201 1
O O15 4 0.2705 0.5065 0.6126 1
O O16 4 0.3240 0.5332 0.4098 1
O O17 4 0.3520 0.5301 0.8549 1
O O18 4 0.4864 0.5371 0.2527 1
O O19 2 0.0440 0.7500 0.7542 1
O O20 2 0.1779 0.7500 0.4613 1
O O21 2 0.2530 0.7500 0.2082 1
O O22 2 0.2891 0.2500 0.9016 1
O O23 2 0.3356 0.2500 0.2486 1
O O24 2 0.4136 0.7500 0.7283 1
] | 4.281 | 0.0 | 0.6345 | 0.0 |
MP | NbOF3 | data_[Nb6O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [6.1900]
_cell_length_b [6.1900]
_cell_length_c [11.7217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NbOF3]
_chemical_formula_sum '[Nb6 O6 F18]'
_cell_volume [388.9567]
_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
[
Nb Nb0 6 0.0000 0.0000 0.0659 1
O O1 6 0.0000 0.0000 0.2126 1
F F2 18 0.1645 0.7940 0.5815 1
] | 4.22 | 0.207 | 0.6309 | 0.16 |
MP | Ba2B4Se13 | data_[Ba8B16Se52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9693]
_cell_length_b [11.9711]
_cell_length_c [13.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2B4Se13]
_chemical_formula_sum '[Ba8 B16 Se52]'
_cell_volume [1989.6508]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1035 0.0985 0.2150 1
Ba Ba1 4 0.3634 0.5880 0.1094 1
B B2 4 0.0291 0.7238 0.0918 1
B B3 4 0.2175 0.2206 0.5163 1
B B4 4 0.2364 0.7279 0.2972 1
B B5 4 0.4839 0.7254 0.4020 1
Se Se6 4 0.0380 0.1533 0.8325 1
Se Se7 4 0.0882 0.1147 0.4833 1
Se Se8 4 0.1014 0.6832 0.4964 1
Se Se9 4 0.1317 0.6227 0.1977 1
Se Se10 4 0.1656 0.6769 0.8931 1
Se Se11 4 0.1853 0.1151 0.9795 1
Se Se12 4 0.2816 0.2087 0.6742 1
Se Se13 4 0.2950 0.6467 0.7160 1
Se Se14 4 0.3110 0.1426 0.4307 1
Se Se15 4 0.3549 0.6191 0.3721 1
Se Se16 4 0.4192 0.1521 0.1814 1
Se Se17 4 0.4409 0.6122 0.8659 1
Se Se18 4 0.4567 0.2267 0.9395 1
] | 1.333 | 0.0 | 0.3697 | 0.0 |
MP | TlNiCl3 | data_[Tl2Ni2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.9836]
_cell_length_b [6.9836]
_cell_length_c [5.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TlNiCl3]
_chemical_formula_sum '[Tl2 Ni2 Cl6]'
_cell_volume [249.3411]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1565 0.3130 0.2500 1
] | 0.537 | 0.004 | 0.2148 | 0.0073 |
MP | KB5O8 | data_[K8B40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.5270]
_cell_length_b [11.8339]
_cell_length_c [14.9171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KB5O8]
_chemical_formula_sum '[K8 B40 O64]'
_cell_volume [1328.7153]
_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 0.0724 0.2059 0.6207 1
B B1 8 0.0235 0.5219 0.6530 1
B B2 8 0.0553 0.2231 0.8745 1
B B3 8 0.0847 0.5918 0.0818 1
B B4 8 0.0870 0.1032 0.2845 1
B B5 8 0.1994 0.0641 0.9564 1
O O6 8 0.0024 0.5353 0.1530 1
O O7 8 0.0533 0.6328 0.6685 1
O O8 8 0.0639 0.7047 0.0706 1
O O9 8 0.0976 0.5163 0.4114 1
O O10 8 0.1140 0.0629 0.1991 1
O O11 8 0.1392 0.2107 0.3024 1
O O12 8 0.1895 0.5256 0.0251 1
O O13 8 0.1920 0.1751 0.9339 1
] | 6.015 | 0.014 | 0.7197 | 0.0199 |
MP | BaZr5Pb4O15 | data_[Ba2Zr10Pb8O30]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.0495]
_cell_length_b [5.9721]
_cell_length_c [21.2204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaZr5Pb4O15]
_chemical_formula_sum '[Ba2 Zr10 Pb8 O30]'
_cell_volume [766.5934]
_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 0.4787 0.0000 0.9102 1
Zr Zr1 2 0.4748 0.5000 0.6033 1
Zr Zr2 2 0.4756 0.5000 0.4038 1
Zr Zr3 2 0.4760 0.5000 0.2045 1
Zr Zr4 2 0.4782 0.5000 0.8040 1
Zr Zr5 2 0.4827 0.5000 0.0061 1
Pb Pb6 2 0.4156 0.0000 0.7119 1
Pb Pb7 2 0.4189 0.0000 0.5133 1
Pb Pb8 2 0.4197 0.0000 0.3140 1
Pb Pb9 2 0.4228 0.0000 0.1147 1
O O10 4 0.2455 0.2472 0.9973 1
O O11 4 0.2545 0.2380 0.7975 1
O O12 4 0.2591 0.2369 0.1976 1
O O13 4 0.2593 0.2360 0.5968 1
O O14 4 0.2593 0.2367 0.3971 1
O O15 2 0.0209 0.0000 0.1029 1
O O16 2 0.0213 0.0000 0.7002 1
O O17 2 0.0223 0.0000 0.5012 1
O O18 2 0.0223 0.0000 0.3019 1
O O19 2 0.4917 0.5000 0.8999 1
] | 2.923 | 0.026 | 0.5421 | 0.0325 |
MP | NaCa2Si4O10F | data_[Na4Ca8Si16O40F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
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 [7.0443]
_cell_length_b [7.8658]
_cell_length_c [19.1656]
_cell_angle_alpha [85.7041]
_cell_angle_beta [89.8750]
_cell_angle_gamma [63.5315]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCa2Si4O10F]
_chemical_formula_sum '[Na4 Ca8 Si16 O40 F4]'
_cell_volume [947.3801]
_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 0.1322 0.7352 0.5097 1
Na Na1 2 0.1356 0.2393 0.0027 1
Ca Ca2 2 0.0036 0.4993 0.2847 1
Ca Ca3 2 0.0199 0.9574 0.7844 1
Ca Ca4 2 0.4796 0.0453 0.2200 1
Ca Ca5 2 0.4990 0.4995 0.2824 1
Si Si6 2 0.2058 0.5251 0.8803 1
Si Si7 2 0.2136 0.0144 0.3775 1
Si Si8 2 0.2264 0.9859 0.6226 1
Si Si9 2 0.2347 0.4780 0.1201 1
Si Si10 2 0.3348 0.3310 0.5900 1
Si Si11 2 0.3419 0.8241 0.0901 1
Si Si12 2 0.3453 0.8064 0.9316 1
Si Si13 2 0.3559 0.2907 0.4306 1
O O14 2 0.0011 0.5039 0.0909 1
O O15 2 0.0070 0.9870 0.4067 1
O O16 2 0.1837 0.6105 0.8007 1
O O17 2 0.1909 0.1048 0.2984 1
O O18 2 0.2084 0.2014 0.6074 1
O O19 2 0.2176 0.6915 0.1029 1
O O20 2 0.2181 0.6721 0.9360 1
O O21 2 0.2344 0.1521 0.4353 1
O O22 2 0.2393 0.5231 0.6296 1
O O23 2 0.2574 0.9990 0.1383 1
O O24 2 0.2746 0.9536 0.8641 1
O O25 2 0.2840 0.4373 0.3631 1
O O26 2 0.2932 0.8948 0.7017 1
O O27 2 0.2966 0.9097 0.0063 1
O O28 2 0.2968 0.3916 0.1997 1
O O29 2 0.3027 0.3965 0.5045 1
O O30 2 0.3852 0.8489 0.5648 1
O O31 2 0.3961 0.3359 0.0639 1
O O32 2 0.4025 0.3140 0.9002 1
O O33 2 0.4103 0.7993 0.3926 1
F F34 2 0.1290 0.7372 0.2609 1
F F35 2 0.3605 0.2650 0.7450 1
] | 4.956 | 0.006 | 0.6709 | 0.0101 |
MP | TcC4NO4 | data_[Tc4C16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [10.0703]
_cell_length_b [11.9029]
_cell_length_c [5.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [TcC4NO4]
_chemical_formula_sum '[Tc4 C16 N4 O16]'
_cell_volume [661.7215]
_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
[
Tc Tc0 4 0.2307 0.2566 0.4083 1
C C1 4 0.0009 0.4468 0.8835 1
C C2 4 0.0380 0.4167 0.1371 1
C C3 4 0.0586 0.9189 0.8217 1
C C4 4 0.0721 0.0392 0.9056 1
N N5 2 0.0000 0.0000 0.1274 1
N N6 2 0.0000 0.5000 0.2926 1
O O7 4 0.0969 0.3264 0.1954 1
O O8 4 0.1178 0.8285 0.7913 1
O O9 4 0.2139 0.2974 0.7028 1
O O10 4 0.2446 0.1179 0.3384 1
] | 0.412 | 0.979 | 0.1802 | 0.4486 |
MP | Na6Li3Fe6(PO4)8 | data_[Na6Li3Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5413]
_cell_length_b [10.6178]
_cell_length_c [10.6435]
_cell_angle_alpha [91.4044]
_cell_angle_beta [107.7174]
_cell_angle_gamma [90.0493]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6Li3Fe6(PO4)8]
_chemical_formula_sum '[Na6 Li3 Fe6 P8 O32]'
_cell_volume [703.9309]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0648 0.0135 0.8460 1
Na Na1 1 0.2033 0.5319 0.1611 1
Na Na2 1 0.4076 0.7509 0.0009 1
Na Na3 1 0.6445 0.2530 0.9904 1
Na Na4 1 0.7927 0.5456 0.8572 1
Na Na5 1 0.9284 0.9568 0.1393 1
Li Li6 1 0.0359 0.9654 0.4986 1
Li Li7 1 0.3107 0.2676 0.1309 1
Li Li8 1 0.5450 0.5340 0.5113 1
Fe Fe9 1 0.0014 0.4991 0.4991 1
Fe Fe10 1 0.3103 0.2515 0.6904 1
Fe Fe11 1 0.3770 0.7551 0.6919 1
Fe Fe12 1 0.5082 0.9978 0.4976 1
Fe Fe13 1 0.6493 0.2444 0.3200 1
Fe Fe14 1 0.6788 0.7489 0.3071 1
P P15 1 0.1771 0.2339 0.4036 1
P P16 1 0.2232 0.7404 0.3988 1
P P17 1 0.2588 0.5087 0.8259 1
P P18 1 0.4257 0.9908 0.1696 1
P P19 1 0.5722 0.0097 0.8236 1
P P20 1 0.7278 0.4848 0.1711 1
P P21 1 0.7700 0.2603 0.6036 1
P P22 1 0.8253 0.7586 0.5960 1
O O23 1 0.0541 0.7960 0.6768 1
O O24 1 0.0727 0.5097 0.6930 1
O O25 1 0.1687 0.5388 0.9400 1
O O26 1 0.1941 0.3459 0.5098 1
O O27 1 0.2227 0.9462 0.0611 1
O O28 1 0.2437 0.6246 0.4945 1
O O29 1 0.2617 0.1238 0.5064 1
O O30 1 0.3017 0.8550 0.5015 1
O O31 1 0.3181 0.2706 0.3188 1
O O32 1 0.3622 0.3736 0.8373 1
O O33 1 0.3675 0.7078 0.3131 1
O O34 1 0.3773 0.9945 0.3055 1
O O35 1 0.3827 0.1079 0.8049 1
O O36 1 0.4347 0.6051 0.8222 1
O O37 1 0.4835 0.8818 0.8499 1
O O38 1 0.4934 0.1269 0.1449 1
O O39 1 0.5553 0.3826 0.1743 1
O O40 1 0.6141 0.8991 0.1777 1
O O41 1 0.6170 0.6142 0.1541 1
O O42 1 0.6206 0.2849 0.6885 1
O O43 1 0.6309 0.0001 0.6924 1
O O44 1 0.6836 0.7203 0.6795 1
O O45 1 0.6937 0.1480 0.4992 1
O O46 1 0.7440 0.8714 0.4966 1
O O47 1 0.7513 0.3770 0.5099 1
O O48 1 0.7689 0.0563 0.9351 1
O O49 1 0.8004 0.6436 0.4929 1
O O50 1 0.8302 0.4508 0.0624 1
O O51 1 0.9131 0.4835 0.3061 1
O O52 1 0.9514 0.1974 0.3179 1
O O53 1 0.9970 0.7742 0.3153 1
O O54 1 0.9994 0.2295 0.6880 1
] | 1.434 | 0.04 | 0.3844 | 0.0456 |
MP | CsTb2Ag3Se5 | data_[Cs4Tb8Ag12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3296]
_cell_length_b [15.6597]
_cell_length_c [17.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTb2Ag3Se5]
_chemical_formula_sum '[Cs4 Tb8 Ag12 Se20]'
_cell_volume [1195.8437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4383 0.2500 1
Tb Tb1 8 0.0000 0.3072 0.5951 1
Ag Ag2 8 0.0000 0.0829 0.5417 1
Ag Ag3 4 0.0000 0.1564 0.2500 1
Se Se4 8 0.0000 0.0693 0.1158 1
Se Se5 8 0.0000 0.3184 0.0696 1
Se Se6 4 0.0000 0.2474 0.7500 1
] | 1.094 | 0.0 | 0.3315 | 0.0 |
MP | KMo3(PO7)2 | data_[K2Mo6P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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/m]
_cell_length_a [8.9542]
_cell_length_b [6.5078]
_cell_length_c [10.8161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMo3(PO7)2]
_chemical_formula_sum '[K2 Mo6 P4 O28]'
_cell_volume [587.9746]
_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 0.4886 0.2500 0.2524 1
Mo Mo1 2 0.1595 0.2500 0.6221 1
Mo Mo2 2 0.2273 0.7500 0.0047 1
Mo Mo3 2 0.2399 0.7500 0.3258 1
P P4 2 0.1112 0.2500 0.3013 1
P P5 2 0.1450 0.2500 0.9352 1
O O6 4 0.2143 0.0615 0.0244 1
O O7 4 0.2201 0.0614 0.3085 1
O O8 4 0.2753 0.0348 0.6300 1
O O9 2 0.0349 0.7500 0.8279 1
O O10 2 0.0398 0.7500 0.1138 1
O O11 2 0.0526 0.2500 0.4199 1
O O12 2 0.0657 0.7500 0.3849 1
O O13 2 0.2060 0.2500 0.8190 1
O O14 2 0.3431 0.7500 0.2011 1
O O15 2 0.3823 0.7500 0.9479 1
O O16 2 0.4048 0.7500 0.4686 1
] | 2.126 | 0.0 | 0.4687 | 0.0 |
MP | Cs2NaSbCl6 | data_[Cs8Na4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9597]
_cell_length_b [10.9597]
_cell_length_c [10.9597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaSbCl6]
_chemical_formula_sum '[Cs8 Na4 Sb4 Cl24]'
_cell_volume [1316.4347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2435 1
] | 2.81 | 0.002 | 0.5328 | 0.0042 |
MP | DyTa5Ag2O15 | data_[Dy2Ta10Ag4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ta 1.5000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.5947]
_cell_length_b [12.5947]
_cell_length_c [3.9167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [DyTa5Ag2O15]
_chemical_formula_sum '[Dy2 Ta10 Ag4 O30]'
_cell_volume [621.2920]
_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
[
Dy Dy0 2 0.0000 0.0000 0.5000 1
Ta Ta1 8 0.0786 0.7890 0.0000 1
Ta Ta2 2 0.0000 0.5000 0.0000 1
Ag Ag3 4 0.1718 0.3282 0.5000 1
O O4 8 0.0009 0.3410 0.0000 1
O O5 8 0.0568 0.1301 0.0000 1
O O6 8 0.0797 0.8108 0.5000 1
O O7 4 0.2244 0.7244 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 2.541 | 0.055 | 0.5093 | 0.0585 |
MP | BaSr2I6 | data_[Ba2Sr4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.8882]
_cell_length_b [7.8882]
_cell_length_c [15.2687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [BaSr2I6]
_chemical_formula_sum '[Ba2 Sr4 I12]'
_cell_volume [950.0756]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Sr Sr1 4 0.0000 0.0000 0.3322 1
I I2 8 0.2017 0.7983 0.1734 1
I I3 4 0.1895 0.8105 0.5000 1
] | 3.956 | 0.02 | 0.615 | 0.0264 |
MP | LiCuO | data_[Li4Cu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.4943]
_cell_length_b [9.1341]
_cell_length_c [4.8109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCuO]
_chemical_formula_sum '[Li4 Cu4 O4]'
_cell_volume [153.5520]
_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 0.2729 0.7500 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.1538 0.2500 1
] | 1.172 | 0.096 | 0.3445 | 0.09 |
MP | Li3V4(PO4)6 | data_[Li6V8P12O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4267]
_cell_length_b [8.7200]
_cell_length_c [11.9587]
_cell_angle_alpha [90.2012]
_cell_angle_beta [90.6440]
_cell_angle_gamma [90.1536]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V4(PO4)6]
_chemical_formula_sum '[Li6 V8 P12 O48]'
_cell_volume [878.6722]
_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 0.0763 0.5043 0.3438 1
Li Li1 1 0.0834 0.0877 0.6904 1
Li Li2 1 0.1849 0.7866 0.1800 1
Li Li3 1 0.5700 0.4079 0.1955 1
Li Li4 1 0.6831 0.7126 0.6802 1
Li Li5 1 0.8098 0.2142 0.8205 1
V V6 1 0.2452 0.5275 0.6150 1
V V7 1 0.2463 0.4650 0.1122 1
V V8 1 0.2524 0.9698 0.3873 1
V V9 1 0.2574 0.0261 0.8918 1
V V10 1 0.7420 0.0325 0.6061 1
V V11 1 0.7448 0.4750 0.3943 1
V V12 1 0.7475 0.9744 0.1114 1
V V13 1 0.7510 0.5337 0.8900 1
P P14 1 0.0386 0.2478 0.4918 1
P P15 1 0.1084 0.3823 0.8485 1
P P16 1 0.1129 0.1096 0.1453 1
P P17 1 0.3860 0.6129 0.3586 1
P P18 1 0.3912 0.8811 0.6472 1
P P19 1 0.4639 0.7513 0.0076 1
P P20 1 0.5373 0.2498 0.9912 1
P P21 1 0.6086 0.1145 0.3456 1
P P22 1 0.6133 0.3912 0.6474 1
P P23 1 0.8836 0.6185 0.1492 1
P P24 1 0.8852 0.8928 0.8545 1
P P25 1 0.9689 0.7516 0.5078 1
O O26 1 0.0570 0.5815 0.1856 1
O O27 1 0.0627 0.8979 0.8879 1
O O28 1 0.0648 0.8760 0.4496 1
O O29 1 0.0695 0.6681 0.6003 1
O O30 1 0.1102 0.3537 0.5832 1
O O31 1 0.1261 0.2043 0.8299 1
O O32 1 0.1378 0.9933 0.2416 1
O O33 1 0.1443 0.4234 0.9695 1
O O34 1 0.1568 0.2734 0.1790 1
O O35 1 0.1782 0.1615 0.4369 1
O O36 1 0.2171 0.4758 0.7710 1
O O37 1 0.2208 0.0522 0.0489 1
O O38 1 0.2670 0.5508 0.4468 1
O O39 1 0.2788 0.9741 0.7243 1
O O40 1 0.3207 0.6800 0.0679 1
O O41 1 0.3207 0.7738 0.3221 1
O O42 1 0.3608 0.9293 0.5260 1
O O43 1 0.3725 0.5065 0.2546 1
O O44 1 0.3777 0.7059 0.6614 1
O O45 1 0.3972 0.8605 0.9167 1
O O46 1 0.4306 0.1697 0.9017 1
O O47 1 0.4361 0.0670 0.3239 1
O O48 1 0.4366 0.3991 0.6117 1
O O49 1 0.4504 0.3724 0.0580 1
O O50 1 0.5570 0.6196 0.3996 1
O O51 1 0.5629 0.6298 0.9476 1
O O52 1 0.5687 0.8370 0.0962 1
O O53 1 0.5691 0.9173 0.6754 1
O O54 1 0.6068 0.1419 0.0809 1
O O55 1 0.6245 0.2894 0.3324 1
O O56 1 0.6397 0.5043 0.7484 1
O O57 1 0.6508 0.0758 0.4728 1
O O58 1 0.6636 0.2273 0.6830 1
O O59 1 0.6803 0.3233 0.9294 1
O O60 1 0.7220 0.0215 0.2729 1
O O61 1 0.7240 0.4495 0.5561 1
O O62 1 0.7654 0.5282 0.2205 1
O O63 1 0.7777 0.9553 0.9467 1
O O64 1 0.8218 0.8239 0.5667 1
O O65 1 0.8304 0.7310 0.8170 1
O O66 1 0.8581 0.5692 0.0232 1
O O67 1 0.8660 0.0066 0.7519 1
O O68 1 0.8717 0.7936 0.1567 1
O O69 1 0.9119 0.6375 0.4179 1
O O70 1 0.9301 0.4148 0.8224 1
O O71 1 0.9352 0.0991 0.1086 1
O O72 1 0.9416 0.1300 0.5596 1
O O73 1 0.9456 0.3330 0.4010 1
] | 0.79 | 0.013 | 0.2739 | 0.0188 |
MP | Na4Mn3P4O15 | data_[Na16Mn12P16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.3657]
_cell_length_b [10.8960]
_cell_length_c [6.7191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na4Mn3P4O15]
_chemical_formula_sum '[Na16 Mn12 P16 O60]'
_cell_volume [1344.5820]
_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 0.0078 0.4798 0.1916 1
Na Na1 4 0.0357 0.0431 0.3229 1
Na Na2 4 0.1012 0.7723 0.5670 1
Na Na3 4 0.2070 0.2472 0.1589 1
Mn Mn4 4 0.1407 0.4889 0.9097 1
Mn Mn5 4 0.1620 0.0055 0.8982 1
Mn Mn6 4 0.2382 0.7450 0.1767 1
P P7 4 0.0517 0.2298 0.8543 1
P P8 4 0.0640 0.7579 0.0448 1
P P9 4 0.1793 0.4858 0.4174 1
P P10 4 0.2016 0.0058 0.4071 1
O O11 4 0.0119 0.1393 0.9893 1
O O12 4 0.0177 0.2069 0.6281 1
O O13 4 0.0385 0.3656 0.9049 1
O O14 4 0.0564 0.6331 0.9394 1
O O15 4 0.0793 0.8609 0.8940 1
O O16 4 0.1175 0.7563 0.2179 1
O O17 4 0.1268 0.5034 0.5947 1
O O18 4 0.1334 0.2011 0.8371 1
O O19 4 0.1361 0.4557 0.2258 1
O O20 4 0.1486 0.9843 0.5806 1
O O21 4 0.1574 0.0371 0.2173 1
O O22 4 0.2283 0.6034 0.3985 1
O O23 4 0.2365 0.3790 0.4465 1
O O24 4 0.2426 0.6130 0.9421 1
O O25 4 0.2482 0.3894 0.8871 1
] | 3.296 | 0.001 | 0.5707 | 0.0024 |
MP | MgH8(IO5)2 | data_[Mg2H16I4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [P2_1/c]
_cell_length_a [8.4354]
_cell_length_b [6.7016]
_cell_length_c [8.5382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0917]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH8(IO5)2]
_chemical_formula_sum '[Mg2 H16 I4 O20]'
_cell_volume [475.1960]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.5000 0.0000 0.0000 1
H H1 4 0.2284 0.7269 0.4441 1
H H2 4 0.2364 0.6179 0.2778 1
H H3 4 0.3487 0.0012 0.2436 1
H H4 4 0.4897 0.1181 0.6863 1
I I5 4 0.1634 0.1774 0.4681 1
O O6 4 0.1542 0.1139 0.2586 1
O O7 4 0.1623 0.5743 0.0562 1
O O8 4 0.2681 0.6066 0.3946 1
O O9 4 0.3812 0.2225 0.5209 1
O O10 4 0.4406 0.5723 0.7139 1
] | 4.16 | 0.011 | 0.6274 | 0.0164 |
MP | Sb3Cl11F4 | data_[Sb12Cl44F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8368]
_cell_length_b [17.1525]
_cell_length_c [14.4657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb3Cl11F4]
_chemical_formula_sum '[Sb12 Cl44 F16]'
_cell_volume [2145.1754]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1828 0.1664 0.8733 1
Sb Sb1 4 0.1983 0.6879 0.2015 1
Sb Sb2 4 0.2719 0.5731 0.7698 1
Cl Cl3 4 0.0712 0.5738 0.1184 1
Cl Cl4 4 0.1323 0.1872 0.7005 1
Cl Cl5 4 0.1608 0.1532 0.0260 1
Cl Cl6 4 0.2107 0.6660 0.3645 1
Cl Cl7 4 0.2163 0.0590 0.2689 1
Cl Cl8 4 0.2308 0.5736 0.5970 1
Cl Cl9 4 0.2715 0.5977 0.9283 1
Cl Cl10 4 0.3255 0.0527 0.8985 1
Cl Cl11 4 0.3800 0.2412 0.4450 1
Cl Cl12 4 0.4513 0.6524 0.2496 1
Cl Cl13 4 0.4596 0.0714 0.6560 1
F F14 4 0.0152 0.2401 0.3387 1
F F15 4 0.0284 0.5996 0.6995 1
F F16 4 0.1668 0.7330 0.0726 1
F F17 4 0.2775 0.6985 0.7597 1
] | 1.664 | 0.0 | 0.4153 | 0.0 |
MP | AlZnB5H20C5(NO2)5 | data_[Al2Zn2B10H40C10N10O20]
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 [P1]
_cell_length_a [7.5543]
_cell_length_b [9.3067]
_cell_length_c [13.9732]
_cell_angle_alpha [77.5953]
_cell_angle_beta [76.6026]
_cell_angle_gamma [68.0395]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlZnB5H20C5(NO2)5]
_chemical_formula_sum '[Al2 Zn2 B10 H40 C10 N10 O20]'
_cell_volume [877.3317]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.2364 0.5545 0.9510 1
Al Al1 1 0.3322 0.1117 0.4487 1
Zn Zn2 1 0.6250 0.9475 0.0887 1
Zn Zn3 1 0.6494 0.5138 0.5651 1
B B4 1 0.0048 0.3735 0.9087 1
B B5 1 0.0614 0.7406 0.3170 1
B B6 1 0.1063 0.9644 0.3724 1
B B7 1 0.1161 0.8805 0.8257 1
B B8 1 0.1592 0.0579 0.6702 1
B B9 1 0.1675 0.5825 0.1736 1
B B10 1 0.2153 0.4450 0.3418 1
B B11 1 0.6785 0.3959 0.8944 1
B B12 1 0.7783 0.9556 0.3972 1
B B13 1 0.9633 0.1748 0.8251 1
H H14 1 0.0217 0.4659 0.5169 1
H H15 1 0.0372 0.5755 0.6746 1
H H16 1 0.3247 0.5473 0.6977 1
H H17 1 0.3277 0.3494 0.6152 1
H H18 1 0.3326 0.1411 0.9773 1
H H19 1 0.3448 0.2659 0.7408 1
H H20 1 0.3827 0.2292 0.1551 1
H H21 1 0.4019 0.8176 0.9879 1
H H22 1 0.4027 0.0271 0.8401 1
H H23 1 0.4146 0.6113 0.4302 1
H H24 1 0.4521 0.7827 0.6549 1
H H25 1 0.4524 0.8463 0.2654 1
H H26 1 0.4777 0.1064 0.2452 1
H H27 1 0.5010 0.6117 0.2265 1
H H28 1 0.5082 0.4326 0.7512 1
H H29 1 0.5352 0.1739 0.9298 1
H H30 1 0.5428 0.7240 0.4184 1
H H31 1 0.5686 0.7365 0.8854 1
H H32 1 0.5909 0.0945 0.6203 1
H H33 1 0.5926 0.8262 0.5535 1
H H34 1 0.6222 0.3183 0.0921 1
H H35 1 0.6427 0.2765 0.2191 1
H H36 1 0.6549 0.9823 0.8366 1
H H37 1 0.6774 0.4185 0.3472 1
H H38 1 0.6838 0.8151 0.2663 1
H H39 1 0.6879 0.2500 0.4860 1
H H40 1 0.7003 0.6512 0.7452 1
H H41 1 0.7029 0.1556 0.6964 1
H H42 1 0.7182 0.6562 0.0300 1
H H43 1 0.7479 0.8233 0.6834 1
H H44 1 0.7523 0.5742 0.1832 1
H H45 1 0.8201 0.7699 0.9511 1
H H46 1 0.8299 0.5250 0.3450 1
H H47 1 0.8660 0.2072 0.5442 1
H H48 1 0.9261 0.0576 0.1986 1
H H49 1 0.9366 0.9995 0.0022 1
H H50 1 0.9529 0.1813 0.0852 1
H H51 1 0.9728 0.3774 0.6317 1
H H52 1 0.9779 0.8797 0.1093 1
H H53 1 0.9927 0.6877 0.5569 1
C C54 1 0.4201 0.3155 0.6723 1
C C55 1 0.5178 0.9831 0.8857 1
C C56 1 0.5377 0.8185 0.9379 1
C C57 1 0.6147 0.1954 0.6372 1
C C58 1 0.6299 0.6273 0.2398 1
C C59 1 0.6559 0.2226 0.1538 1
C C60 1 0.6815 0.5370 0.3411 1
C C61 1 0.7385 0.7131 0.6715 1
C C62 1 0.8658 0.1104 0.1298 1
C C63 1 0.9371 0.6151 0.6207 1
N N64 1 0.4523 0.4564 0.6869 1
N N65 1 0.4791 0.0861 0.9610 1
N N66 1 0.5098 0.1449 0.1711 1
N N67 1 0.5525 0.6089 0.4285 1
N N68 1 0.5873 0.7404 0.6130 1
N N69 1 0.5915 0.7973 0.2293 1
N N70 1 0.6931 0.7700 0.9979 1
N N71 1 0.7205 0.2671 0.5489 1
N N72 1 0.8843 0.9821 0.0776 1
N N73 1 0.9291 0.4808 0.5835 1
O O74 1 0.0306 0.1836 0.7158 1
O O75 1 0.0771 0.2356 0.8687 1
O O76 1 0.0814 0.7222 0.2121 1
O O77 1 0.1211 0.4321 0.9355 1
O O78 1 0.1351 0.5863 0.3786 1
O O79 1 0.1517 0.7337 0.8745 1
O O80 1 0.1751 0.8359 0.3233 1
O O81 1 0.1891 0.5773 0.0761 1
O O82 1 0.2027 0.9054 0.7250 1
O O83 1 0.2311 0.0286 0.3844 1
O O84 1 0.2320 0.4430 0.2397 1
O O85 1 0.2439 0.0761 0.5749 1
O O86 1 0.2768 0.3115 0.4048 1
O O87 1 0.4855 0.4697 0.9120 1
O O88 1 0.5861 0.0203 0.4302 1
O O89 1 0.7542 0.2667 0.8448 1
O O90 1 0.8024 0.4523 0.9242 1
O O91 1 0.8514 0.8187 0.3557 1
O O92 1 0.9057 0.0274 0.4076 1
O O93 1 0.9929 0.0093 0.8696 1
] | 4.511 | 0.038 | 0.6475 | 0.0438 |
MP | Rb2Te(WO4)3 | data_[Rb4Te2W6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.4221]
_cell_length_b [7.4221]
_cell_length_c [12.4974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Rb2Te(WO4)3]
_chemical_formula_sum '[Rb4 Te2 W6 O24]'
_cell_volume [596.2127]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.4967 1
Rb Rb1 2 0.3333 0.6667 0.8783 1
Te Te2 2 0.0000 0.0000 0.4312 1
W W3 6 0.1689 0.3377 0.1703 1
O O4 6 0.0884 0.5442 0.1328 1
O O5 6 0.1240 0.2480 0.6804 1
O O6 6 0.1313 0.2626 0.0039 1
O O7 6 0.1940 0.3880 0.3110 1
] | 2.966 | 0.0 | 0.5455 | 0.0 |
MP | Li2VOF3 | data_[Li8V4O4F12]
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 [C2/m]
_cell_length_a [10.2915]
_cell_length_b [6.0756]
_cell_length_c [5.9723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2VOF3]
_chemical_formula_sum '[Li8 V4 O4 F12]'
_cell_volume [307.9593]
_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 0.1264 0.0000 0.4051 1
Li Li1 2 0.0000 0.5000 0.0000 1
Li Li2 2 0.0000 0.5000 0.5000 1
V V3 4 0.2500 0.2500 0.0000 1
O O4 4 0.2447 0.5000 0.1993 1
F F5 8 0.0126 0.2623 0.7569 1
F F6 4 0.2456 0.5000 0.7506 1
] | 1.977 | 0.064 | 0.4526 | 0.0659 |
MP | SnS2 | data_[Sn1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6999]
_cell_length_b [3.6999]
_cell_length_c [6.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnS2]
_chemical_formula_sum '[Sn1 S2]'
_cell_volume [82.7263]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2118 1
] | 1.515 | 0.0 | 0.3957 | 0.0 |
MP | MnAsO4 | data_[Mn4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2821]
_cell_length_b [6.1478]
_cell_length_c [5.0750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnAsO4]
_chemical_formula_sum '[Mn4 As4 O16]'
_cell_volume [320.8039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2189 0.2500 0.9384 1
As As1 4 0.0986 0.7500 0.9259 1
O O2 8 0.1770 0.5383 0.7654 1
O O3 4 0.0642 0.2500 0.1468 1
O O4 4 0.1168 0.7500 0.2620 1
] | 0.073 | 0.035 | 0.0506 | 0.0411 |
MP | CsGdTe4 | data_[Cs2Gd2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9203]
_cell_length_b [6.9203]
_cell_length_c [9.5739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [CsGdTe4]
_chemical_formula_sum '[Cs2 Gd2 Te8]'
_cell_volume [458.4938]
_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 0.0000 0.0000 1
Gd Gd1 2 0.0000 0.0000 0.5000 1
Te Te2 8 0.1442 0.3558 0.3063 1
] | 0.084 | 0.0 | 0.0563 | 0.0 |
MP | SrCaPb | data_[Sr4Ca4Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5321]
_cell_length_b [5.2343]
_cell_length_c [9.7910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCaPb]
_chemical_formula_sum '[Sr4 Ca4 Pb4]'
_cell_volume [437.2603]
_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 0.0217 0.2500 0.6811 1
Ca Ca1 4 0.1488 0.2500 0.0692 1
Pb Pb2 4 0.2374 0.7500 0.8888 1
] | 0.268 | 0.0 | 0.1336 | 0.0 |
MP | Ca4Mg3Fe(SiO3)8 | data_[Ca4Mg3Fe1Si8O24]
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
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3224]
_cell_length_b [6.7116]
_cell_length_c [13.3984]
_cell_angle_alpha [90.4010]
_cell_angle_beta [101.1638]
_cell_angle_gamma [101.7277]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Mg3Fe(SiO3)8]
_chemical_formula_sum '[Ca4 Mg3 Fe1 Si8 O24]'
_cell_volume [459.2196]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.1004 0.7010 0.8506 1
Ca Ca1 1 0.3986 0.2974 0.6488 1
Ca Ca2 1 0.6001 0.7002 0.3499 1
Ca Ca3 1 0.8997 0.2992 0.1495 1
Mg Mg4 1 0.2041 0.9081 0.4538 1
Mg Mg5 1 0.2965 0.0927 0.0465 1
Mg Mg6 1 0.7036 0.9071 0.9538 1
Fe Fe7 1 0.7963 0.0933 0.5464 1
Si Si8 1 0.0413 0.1944 0.8115 1
Si Si9 1 0.1350 0.3813 0.4025 1
Si Si10 1 0.3661 0.6203 0.0967 1
Si Si11 1 0.4585 0.8054 0.6908 1
Si Si12 1 0.5403 0.1936 0.3095 1
Si Si13 1 0.6338 0.3799 0.9035 1
Si Si14 1 0.8672 0.6215 0.5974 1
Si Si15 1 0.9593 0.8066 0.1899 1
O O16 1 0.0175 0.1145 0.6962 1
O O17 1 0.0405 0.0284 0.8988 1
O O18 1 0.1364 0.2055 0.4847 1
O O19 1 0.1690 0.6321 0.6672 1
O O20 1 0.1862 0.6669 0.1833 1
O O21 1 0.2369 0.3889 0.0573 1
O O22 1 0.2634 0.6123 0.4424 1
O O23 1 0.3142 0.3340 0.3159 1
O O24 1 0.3308 0.3674 0.8338 1
O O25 1 0.3720 0.7963 0.0142 1
O O26 1 0.4509 0.9693 0.6026 1
O O27 1 0.4854 0.8847 0.8063 1
O O28 1 0.5150 0.1154 0.1938 1
O O29 1 0.5371 0.0255 0.3958 1
O O30 1 0.6280 0.2036 0.9858 1
O O31 1 0.6694 0.6332 0.1665 1
O O32 1 0.6871 0.6680 0.6837 1
O O33 1 0.7355 0.3911 0.5575 1
O O34 1 0.7632 0.6114 0.9426 1
O O35 1 0.8136 0.3334 0.8168 1
O O36 1 0.8305 0.3666 0.3336 1
O O37 1 0.8719 0.7930 0.5127 1
O O38 1 0.9596 0.9716 0.1018 1
O O39 1 0.9849 0.8852 0.3056 1
] | 4.156 | 0.003 | 0.6272 | 0.0058 |
MP | SiO2 | data_[Si4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.0563]
_cell_length_b [5.0563]
_cell_length_c [7.3740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si4 O8]'
_cell_volume [188.5237]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.0000 1
O O1 8 0.0880 0.7500 0.1250 1
] | 5.69 | 0.006 | 0.7057 | 0.0101 |
MP | Na2Si3SnO11 | data_[Na8Si12Sn4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.9712]
_cell_length_b [10.3451]
_cell_length_c [11.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Na2Si3SnO11]
_chemical_formula_sum '[Na8 Si12 Sn4 O44]'
_cell_volume [972.6246]
_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 0.1873 0.2500 1
Na Na1 4 0.2181 0.5000 0.5000 1
Si Si2 8 0.1840 0.1179 0.7155 1
Si Si3 4 0.1657 0.5000 0.0000 1
Sn Sn4 4 0.0000 0.4054 0.7500 1
O O5 8 0.0446 0.4057 0.9247 1
O O6 8 0.0624 0.1696 0.0412 1
O O7 8 0.1727 0.4528 0.2908 1
O O8 8 0.1922 0.2732 0.7342 1
O O9 8 0.2085 0.0866 0.5795 1
O O10 4 0.0000 0.0551 0.7500 1
] | 0.143 | 0.231 | 0.0844 | 0.1733 |
MP | Li6NiO4 | data_[Li48Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [13.1192]
_cell_length_b [13.2781]
_cell_length_c [4.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Li6NiO4]
_chemical_formula_sum '[Li48 Ni8 O32]'
_cell_volume [812.6092]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1084 0.3899 0.2526 1
Li Li1 8 0.1107 0.1078 0.2484 1
Li Li2 8 0.1403 0.3587 0.7480 1
Li Li3 8 0.1418 0.1398 0.7486 1
Li Li4 4 0.0000 0.2477 0.2004 1
Li Li5 4 0.0000 0.2483 0.7002 1
Li Li6 4 0.2477 0.5000 0.3016 1
Li Li7 4 0.2482 0.5000 0.8014 1
Ni Ni8 4 0.2500 0.2500 0.2391 1
Ni Ni9 2 0.0000 0.0000 0.7408 1
Ni Ni10 2 0.0000 0.5000 0.7654 1
O O11 8 0.1198 0.2491 0.4629 1
O O12 8 0.2490 0.3834 0.0406 1
O O13 4 0.0000 0.1294 0.9625 1
O O14 4 0.0000 0.3654 0.9604 1
O O15 4 0.1290 0.5000 0.5383 1
O O16 4 0.1345 0.0000 0.5403 1
] | 3.323 | 0.021 | 0.5727 | 0.0275 |
MP | LaGaO3 | data_[La6Ga6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.5954]
_cell_length_b [5.5954]
_cell_length_c [13.4645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LaGaO3]
_chemical_formula_sum '[La6 Ga6 O18]'
_cell_volume [365.0733]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0000 0.0000 0.2482 1
Ga Ga1 6 0.0000 0.0000 0.4964 1
O O2 18 0.0979 0.3352 0.5778 1
] | 3.368 | 0.039 | 0.5759 | 0.0447 |
MP | Ac2S3 | data_[Ac12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.6177]
_cell_length_b [7.6177]
_cell_length_c [19.6270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ac2S3]
_chemical_formula_sum '[Ac12 S18]'
_cell_volume [986.3674]
_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
[
Ac Ac0 12 0.0000 0.0000 0.1435 1
S S1 18 0.0000 0.2891 0.7500 1
] | 3.027 | 0.053 | 0.5504 | 0.0569 |
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