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 | Na2CrCoF7 | data_[Na32Cr16Co16F112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.7835]
_cell_length_b [7.4366]
_cell_length_c [24.8223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CrCoF7]
_chemical_formula_sum '[Na32 Cr16 Co16 F112]'
_cell_volume [2327.6518]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1261 0.0070 0.8779 1
Na Na1 8 0.2475 0.4563 0.2489 1
Na Na2 4 0.0000 0.0000 0.0000 1
Na Na3 4 0.0000 0.2168 0.2500 1
Na Na4 4 0.0000 0.5000 0.0000 1
Na Na5 4 0.2500 0.2500 0.0000 1
Cr Cr6 8 0.1265 0.2371 0.1255 1
Cr Cr7 4 0.0000 0.2498 0.7500 1
Cr Cr8 4 0.2500 0.2500 0.5000 1
Co Co9 8 0.1225 0.4910 0.3725 1
Co Co10 8 0.1267 0.2613 0.6260 1
F F11 8 0.0146 0.2855 0.3579 1
F F12 8 0.0249 0.3339 0.9002 1
F F13 8 0.0709 0.0049 0.6097 1
F F14 8 0.0809 0.4463 0.7904 1
F F15 8 0.0816 0.0581 0.7903 1
F F16 8 0.0888 0.2741 0.0461 1
F F17 8 0.1131 0.2504 0.7064 1
F F18 8 0.1411 0.2779 0.5456 1
F F19 8 0.1629 0.4215 0.4536 1
F F20 8 0.1651 0.1962 0.2045 1
F F21 8 0.1689 0.0390 0.4681 1
F F22 8 0.1807 0.4804 0.1407 1
F F23 8 0.2219 0.3137 0.3467 1
F F24 8 0.2317 0.3077 0.8904 1
] | 2.727 | 0.003 | 0.5257 | 0.0058 |
MP | Sr3LiNbO6 | data_[Sr18Li6Nb6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.9161]
_cell_length_b [9.9161]
_cell_length_c [11.3076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3LiNbO6]
_chemical_formula_sum '[Sr18 Li6 Nb6 O36]'
_cell_volume [962.9087]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3536 0.7500 1
Li Li1 6 0.0000 0.0000 0.2500 1
Nb Nb2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0243 0.1772 0.8949 1
] | 3.208 | 0.0 | 0.5642 | 0.0 |
MP | In2(PS3)3 | data_[In8P12S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4110]
_cell_length_b [10.6851]
_cell_length_c [18.5517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In2(PS3)3]
_chemical_formula_sum '[In8 P12 S36]'
_cell_volume [1411.0709]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0012 0.1484 0.8241 1
In In1 4 0.0017 0.1790 0.5103 1
P P2 4 0.1567 0.0085 0.3524 1
P P3 4 0.1577 0.0038 0.0141 1
P P4 4 0.1587 0.5135 0.1839 1
S S5 4 0.2280 0.1732 0.4129 1
S S6 4 0.2287 0.5046 0.0826 1
S S7 4 0.2302 0.5092 0.4174 1
S S8 4 0.2336 0.6558 0.5788 1
S S9 4 0.2389 0.0149 0.2575 1
S S10 4 0.2406 0.6493 0.9129 1
S S11 4 0.2414 0.6741 0.2406 1
S S12 4 0.2418 0.1547 0.0814 1
S S13 4 0.2441 0.1443 0.7435 1
] | 1.429 | 0.0 | 0.3837 | 0.0 |
MP | RbNaMg30O31 | data_[Rb1Na1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.6844]
_cell_length_b [8.6844]
_cell_length_c [8.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [RbNaMg30O31]
_chemical_formula_sum '[Rb1 Na1 Mg30 O31]'
_cell_volume [649.9388]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.5000 0.5000 0.9973 1
Na Na1 1 0.0000 0.0000 0.9979 1
Mg Mg2 4 0.0000 0.2485 0.7554 1
Mg Mg3 4 0.0000 0.2745 0.2467 1
Mg Mg4 4 0.2457 0.2457 0.0008 1
Mg Mg5 4 0.2481 0.5000 0.7476 1
Mg Mg6 4 0.2488 0.2488 0.4993 1
Mg Mg7 4 0.2502 0.5000 0.2514 1
Mg Mg8 2 0.0000 0.5000 0.5027 1
Mg Mg9 2 0.0000 0.5000 0.9939 1
Mg Mg10 1 0.0000 0.0000 0.5181 1
Mg Mg11 1 0.5000 0.5000 0.4997 1
O O12 4 0.0000 0.2418 0.4912 1
O O13 4 0.0000 0.2559 0.0060 1
O O14 4 0.2217 0.5000 0.0030 1
O O15 4 0.2431 0.5000 0.4983 1
O O16 4 0.2447 0.2447 0.2503 1
O O17 4 0.2484 0.2484 0.7495 1
O O18 2 0.0000 0.5000 0.2605 1
O O19 2 0.0000 0.5000 0.7422 1
O O20 1 0.0000 0.0000 0.7433 1
O O21 1 0.5000 0.5000 0.2781 1
O O22 1 0.5000 0.5000 0.7196 1
] | 1.914 | 0.117 | 0.4455 | 0.1046 |
MP | GeP2O7 | data_[Ge2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
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 [4.7274]
_cell_length_b [6.8151]
_cell_length_c [7.8803]
_cell_angle_alpha [91.5991]
_cell_angle_beta [92.8472]
_cell_angle_gamma [105.3020]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GeP2O7]
_chemical_formula_sum '[Ge2 P4 O14]'
_cell_volume [244.3620]
_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
[
Ge Ge0 1 0.0000 0.0000 0.0000 1
Ge Ge1 1 0.5000 0.5000 0.5000 1
P P2 2 0.1118 0.7458 0.6897 1
P P3 2 0.4808 0.8608 0.2364 1
O O4 2 0.0412 0.7653 0.8766 1
O O5 2 0.1533 0.2950 0.4378 1
O O6 2 0.2075 0.9332 0.1918 1
O O7 2 0.3005 0.5957 0.6750 1
O O8 2 0.3044 0.9666 0.6382 1
O O9 2 0.3508 0.1683 0.9195 1
O O10 2 0.3871 0.6720 0.3404 1
] | 3.828 | 0.0 | 0.607 | 0.0 |
MP | SiO2 | data_[Si8O16]
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 [Imma]
_cell_length_a [5.2896]
_cell_length_b [9.9346]
_cell_length_c [8.7980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [462.3356]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0922 0.3496 1
O O1 8 0.2500 0.0582 0.2500 1
O O2 4 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.2500 0.4002 1
] | 5.412 | 0.016 | 0.693 | 0.0221 |
MP | Ba2InCuO4 | data_[Ba2In1Cu1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2218]
_cell_length_b [4.2218]
_cell_length_c [8.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2InCuO4]
_chemical_formula_sum '[Ba2 In1 Cu1 O4]'
_cell_volume [147.3134]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5000 0.5000 0.2313 1
In In1 1 0.0000 0.0000 0.0000 1
Cu Cu2 1 0.0000 0.0000 0.5000 1
O O3 2 0.0000 0.0000 0.2810 1
O O4 2 0.0000 0.5000 0.0000 1
] | 1.111 | 0.0 | 0.3344 | 0.0 |
MP | POsSe | data_[P4Os4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Os 2.2000 1.3000 0.6730
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9918]
_cell_length_b [5.9851]
_cell_length_c [6.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [POsSe]
_chemical_formula_sum '[P4 Os4 Se4]'
_cell_volume [202.1572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1428 0.1297 0.8842 1
Os Os1 4 0.2631 0.0122 0.2906 1
Se Se2 4 0.3353 0.6255 0.1938 1
] | 0.516 | 0.036 | 0.2093 | 0.042 |
MP | ZrCrAgS4 | data_[Zr4Cr4Ag4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.6240]
_cell_length_b [13.2440]
_cell_length_c [11.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ZrCrAgS4]
_chemical_formula_sum '[Zr4 Cr4 Ag4 S16]'
_cell_volume [546.3480]
_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 2 0.5000 0.1328 0.4422 1
Zr Zr1 2 0.5000 0.3456 0.9133 1
Cr Cr2 2 0.0000 0.1552 0.0830 1
Cr Cr3 2 0.0000 0.3604 0.5548 1
Ag Ag4 2 0.0000 0.4152 0.2418 1
Ag Ag5 2 0.5000 0.0799 0.7532 1
S S6 2 0.0000 0.0895 0.2869 1
S S7 2 0.0000 0.1828 0.5930 1
S S8 2 0.0000 0.2090 0.8818 1
S S9 2 0.0000 0.4667 0.9786 1
S S10 2 0.5000 0.0416 0.0355 1
S S11 2 0.5000 0.2706 0.1249 1
S S12 2 0.5000 0.3272 0.4165 1
S S13 2 0.5000 0.4006 0.6943 1
] | 0.561 | 0.105 | 0.221 | 0.0964 |
MP | Li8Bi2PdO10 | data_[Li16Bi4Pd2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8209]
_cell_length_b [4.2835]
_cell_length_c [11.2716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li8Bi2PdO10]
_chemical_formula_sum '[Li16 Bi4 Pd2 O20]'
_cell_volume [456.2232]
_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 0.0522 0.5000 0.8052 1
Li Li1 4 0.0861 0.0000 0.6149 1
Li Li2 4 0.1201 0.5000 0.4616 1
Li Li3 4 0.2471 0.5000 0.0941 1
Bi Bi4 4 0.1815 0.0000 0.2800 1
Pd Pd5 2 0.0000 0.0000 0.0000 1
O O6 4 0.0383 0.0000 0.8329 1
O O7 4 0.1003 0.5000 0.6413 1
O O8 4 0.1279 0.0000 0.4458 1
O O9 4 0.1738 0.5000 0.2582 1
O O10 4 0.2107 0.0000 0.0915 1
] | 0.939 | 0.0 | 0.3036 | 0.0 |
MP | GaH18C3(N3F2)3 | data_[Ga8H144C24N72F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [14.2298]
_cell_length_b [14.2298]
_cell_length_c [14.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [GaH18C3(N3F2)3]
_chemical_formula_sum '[Ga8 H144 C24 N72 F48]'
_cell_volume [2881.3687]
_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
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.5000 1
H H2 24 0.0069 0.7379 0.3894 1
H H3 24 0.0094 0.6509 0.8364 1
H H4 24 0.0123 0.6013 0.3070 1
H H5 24 0.0303 0.6027 0.1857 1
H H6 24 0.0364 0.6488 0.6631 1
H H7 24 0.0419 0.7415 0.1078 1
C C8 24 0.0266 0.7330 0.2486 1
N N9 24 0.0155 0.7223 0.8305 1
N N10 24 0.0243 0.6389 0.2472 1
N N11 24 0.0417 0.7204 0.6684 1
F F12 24 0.0215 0.6319 0.4726 1
F F13 24 0.0261 0.0304 0.6303 1
] | 4.974 | 0.0 | 0.6718 | 0.0 |
MP | K2PrZr(PO4)3 | data_[K8Pr4Zr4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.6333]
_cell_length_b [10.6333]
_cell_length_c [10.6333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2PrZr(PO4)3]
_chemical_formula_sum '[K8 Pr4 Zr4 P12 O48]'
_cell_volume [1202.2594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0714 0.0714 0.0714 1
K K1 4 0.2027 0.7027 0.7973 1
Pr Pr2 4 0.0759 0.9241 0.4241 1
Zr Zr3 4 0.1466 0.3534 0.6466 1
P P4 12 0.0415 0.7488 0.1193 1
O O5 12 0.0031 0.4742 0.7060 1
O O6 12 0.0178 0.1238 0.3385 1
O O7 12 0.0254 0.8515 0.2196 1
O O8 12 0.0861 0.1839 0.7323 1
] | 4.428 | 0.009 | 0.6428 | 0.014 |
MP | AlInSe3 | data_[Al6In6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [7.1085]
_cell_length_b [7.1085]
_cell_length_c [19.0174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [AlInSe3]
_chemical_formula_sum '[Al6 In6 Se18]'
_cell_volume [832.2299]
_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
[
Al Al0 6 0.0144 0.6882 0.0247 1
In In1 6 0.0088 0.6695 0.6631 1
Se Se2 6 0.0164 0.2937 0.6524 1
Se Se3 6 0.0212 0.3719 0.3140 1
Se Se4 6 0.0463 0.6743 0.5118 1
] | 1.633 | 0.0 | 0.4114 | 0.0 |
MP | GaSb | data_[Ga50Sb50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [13.5745]
_cell_length_b [14.2333]
_cell_length_c [14.6364]
_cell_angle_alpha [85.6448]
_cell_angle_beta [86.0697]
_cell_angle_gamma [85.8973]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaSb]
_chemical_formula_sum '[Ga50 Sb50]'
_cell_volume [2806.8364]
_cell_formula_units_Z [50]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 1 0.0341 0.3632 0.8058 1
Ga Ga1 1 0.0428 0.8735 0.2936 1
Ga Ga2 1 0.0850 0.2329 0.1808 1
Ga Ga3 1 0.0945 0.8146 0.8312 1
Ga Ga4 1 0.1249 0.5244 0.8277 1
Ga Ga5 1 0.1277 0.8065 0.4711 1
Ga Ga6 1 0.1381 0.5900 0.2031 1
Ga Ga7 1 0.1437 0.2958 0.5584 1
Ga Ga8 1 0.1588 0.9365 0.0633 1
Ga Ga9 1 0.1593 0.4021 0.1433 1
Ga Ga10 1 0.2022 0.1811 0.6941 1
Ga Ga11 1 0.2598 0.9325 0.4221 1
Ga Ga12 1 0.2881 0.5135 0.4710 1
Ga Ga13 1 0.2981 0.4626 0.2514 1
Ga Ga14 1 0.3357 0.5164 0.6476 1
Ga Ga15 1 0.3792 0.6495 0.3989 1
Ga Ga16 1 0.3879 0.6561 0.8971 1
Ga Ga17 1 0.3948 0.3268 0.8854 1
Ga Ga18 1 0.4191 0.3368 0.3368 1
Ga Ga19 1 0.4210 0.0145 0.5948 1
Ga Ga20 1 0.4703 0.9216 0.3224 1
Ga Ga21 1 0.4933 0.7761 0.1823 1
Ga Ga22 1 0.5192 0.5721 0.6244 1
Ga Ga23 1 0.5782 0.1904 0.2051 1
Ga Ga24 1 0.5895 0.1760 0.5622 1
Ga Ga25 1 0.5910 0.2760 0.7575 1
Ga Ga26 1 0.5978 0.1022 0.3989 1
Ga Ga27 1 0.5988 0.9461 0.1710 1
Ga Ga28 1 0.6075 0.3671 0.2896 1
Ga Ga29 1 0.6316 0.5691 0.0950 1
Ga Ga30 1 0.6392 0.5990 0.8742 1
Ga Ga31 1 0.6528 0.6082 0.4322 1
Ga Ga32 1 0.6753 0.4505 0.6953 1
Ga Ga33 1 0.7043 0.3099 0.5849 1
Ga Ga34 1 0.7084 0.0115 0.9413 1
Ga Ga35 1 0.7269 0.0118 0.2851 1
Ga Ga36 1 0.7303 0.6091 0.5944 1
Ga Ga37 1 0.7601 0.2908 0.0670 1
Ga Ga38 1 0.7990 0.0794 0.4720 1
Ga Ga39 1 0.8182 0.8702 0.6629 1
Ga Ga40 1 0.8594 0.8750 0.1952 1
Ga Ga41 1 0.8695 0.0651 0.8428 1
Ga Ga42 1 0.8751 0.9285 0.3778 1
Ga Ga43 1 0.8870 0.4619 0.7094 1
Ga Ga44 1 0.9123 0.9596 0.0051 1
Ga Ga45 1 0.9231 0.1795 0.5707 1
Ga Ga46 1 0.9432 0.1803 0.9997 1
Ga Ga47 1 0.9603 0.7482 0.5517 1
Ga Ga48 1 0.9649 0.9631 0.5457 1
Ga Ga49 1 0.9948 0.7198 0.1881 1
Sb Sb50 1 0.0074 0.4757 0.0159 1
Sb Sb51 1 0.0098 0.0388 0.1574 1
Sb Sb52 1 0.0229 0.9752 0.7378 1
Sb Sb53 1 0.0484 0.7973 0.0120 1
Sb Sb54 1 0.0538 0.6797 0.7195 1
Sb Sb55 1 0.0784 0.3183 0.3833 1
Sb Sb56 1 0.1041 0.1061 0.8522 1
Sb Sb57 1 0.1110 0.5173 0.3943 1
Sb Sb58 1 0.1134 0.2966 0.9745 1
Sb Sb59 1 0.1772 0.0687 0.2886 1
Sb Sb60 1 0.2001 0.5996 0.9798 1
Sb Sb61 1 0.2178 0.7329 0.3078 1
Sb Sb62 1 0.2385 0.7141 0.6128 1
Sb Sb63 1 0.2464 0.9228 0.6441 1
Sb Sb64 1 0.2493 0.3721 0.7587 1
Sb Sb65 1 0.2812 0.0137 0.9282 1
Sb Sb66 1 0.2925 0.8446 0.8276 1
Sb Sb67 1 0.2977 0.9031 0.2061 1
Sb Sb68 1 0.3417 0.4393 0.0372 1
Sb Sb69 1 0.3521 0.1837 0.2175 1
Sb Sb70 1 0.3577 0.3313 0.5215 1
Sb Sb71 1 0.3585 0.6259 0.1290 1
Sb Sb72 1 0.3934 0.0878 0.4041 1
Sb Sb73 1 0.4207 0.1749 0.6950 1
Sb Sb74 1 0.4394 0.0505 0.0858 1
Sb Sb75 1 0.4873 0.7636 0.6598 1
Sb Sb76 1 0.4958 0.4927 0.8121 1
Sb Sb77 1 0.5080 0.7688 0.4566 1
Sb Sb78 1 0.5125 0.5735 0.2666 1
Sb Sb79 1 0.5361 0.0348 0.8245 1
Sb Sb80 1 0.5445 0.1897 0.9471 1
Sb Sb81 1 0.5463 0.7260 0.9918 1
Sb Sb82 1 0.5587 0.4338 0.4956 1
Sb Sb83 1 0.5763 0.3820 0.0969 1
Sb Sb84 1 0.6244 0.9551 0.5496 1
Sb Sb85 1 0.6856 0.7313 0.7282 1
Sb Sb86 1 0.6884 0.7338 0.2770 1
Sb Sb87 1 0.7195 0.0553 0.6939 1
Sb Sb88 1 0.7262 0.8396 0.0509 1
Sb Sb89 1 0.7440 0.3442 0.8846 1
Sb Sb90 1 0.7468 0.0996 0.1039 1
Sb Sb91 1 0.7685 0.2205 0.3200 1
Sb Sb92 1 0.7720 0.7938 0.4793 1
Sb Sb93 1 0.7791 0.4730 0.2904 1
Sb Sb94 1 0.8156 0.6283 0.1461 1
Sb Sb95 1 0.8313 0.5265 0.8814 1
Sb Sb96 1 0.8683 0.3599 0.4565 1
Sb Sb97 1 0.8878 0.2497 0.7548 1
Sb Sb98 1 0.8956 0.3388 0.1776 1
Sb Sb99 1 0.9217 0.5438 0.5387 1
] | 0.007 | 0.285 | 0.0079 | 0.2014 |
MP | Cs2TlInCl6 | data_[Cs8Tl4In4Cl24]
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
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2563]
_cell_length_b [11.2563]
_cell_length_c [11.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlInCl6]
_chemical_formula_sum '[Cs8 Tl4 In4 Cl24]'
_cell_volume [1426.2283]
_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
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2270 1
] | 2.702 | 0.0 | 0.5236 | 0.0 |
MP | KCrO3F | data_[K2Cr2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6330]
_cell_length_b [5.6352]
_cell_length_c [7.7074]
_cell_angle_alpha [110.3824]
_cell_angle_beta [110.9386]
_cell_angle_gamma [90.0204]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCrO3F]
_chemical_formula_sum '[K2 Cr2 O6 F2]'
_cell_volume [212.0073]
_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 1 0.5047 0.5012 0.0016 1
K K1 1 0.7519 0.2530 0.5014 1
Cr Cr2 1 0.2510 0.7417 0.4973 1
Cr Cr3 1 0.9917 0.9967 0.9973 1
O O4 1 0.0117 0.7098 0.8601 1
O O5 1 0.4007 0.7604 0.3559 1
O O6 1 0.4047 0.5878 0.6369 1
O O7 1 0.8392 0.9805 0.1376 1
O O8 1 0.8401 0.1506 0.8569 1
O O9 1 0.9604 0.5924 0.3607 1
F F10 1 0.2313 0.0615 0.6473 1
F F11 1 0.3126 0.1644 0.1469 1
] | 2.688 | 0.014 | 0.5224 | 0.0199 |
MP | Li4Nb2Fe3O10 | data_[Li4Nb2Fe3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3394]
_cell_length_b [5.4345]
_cell_length_c [8.1074]
_cell_angle_alpha [100.9006]
_cell_angle_beta [108.8592]
_cell_angle_gamma [101.9116]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Nb2Fe3O10]
_chemical_formula_sum '[Li4 Nb2 Fe3 O10]'
_cell_volume [209.3508]
_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 0.1545 0.7465 0.6152 1
Li Li1 2 0.3384 0.3810 0.7629 1
Nb Nb2 2 0.2499 0.9084 0.3085 1
Fe Fe3 2 0.1018 0.3253 0.1173 1
Fe Fe4 1 0.5000 0.0000 0.0000 1
O O5 2 0.0545 0.5864 0.3384 1
O O6 2 0.0897 0.0196 0.8227 1
O O7 2 0.2833 0.6855 0.0797 1
O O8 2 0.3394 0.1120 0.5565 1
O O9 2 0.4528 0.2206 0.2239 1
] | 2.052 | 0.033 | 0.4608 | 0.0392 |
MP | Mn4OF6 | data_[Mn8O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [7.2824]
_cell_length_b [7.2824]
_cell_length_c [5.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Mn4OF6]
_chemical_formula_sum '[Mn8 O2 F12]'
_cell_volume [278.0706]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.2500 0.1960 1
O O1 2 0.0000 0.0000 0.0000 1
F F2 8 0.2096 0.2096 0.5000 1
F F3 4 0.0000 0.5000 0.4175 1
] | 2.302 | 0.032 | 0.4867 | 0.0383 |
MP | SnF2 | data_[Sn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.1474]
_cell_length_b [5.3018]
_cell_length_c [8.4893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SnF2]
_chemical_formula_sum '[Sn4 F8]'
_cell_volume [231.6784]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2461 0.9969 0.1226 1
F F1 4 0.0229 0.3668 0.0436 1
F F2 4 0.0996 0.7572 0.7992 1
] | 3.263 | 0.005 | 0.5683 | 0.0088 |
MP | Na3MnBSO7 | data_[Na6Mn2B2S2O14]
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
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3201]
_cell_length_b [6.9503]
_cell_length_c [9.1202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3MnBSO7]
_chemical_formula_sum '[Na6 Mn2 B2 S2 O14]'
_cell_volume [337.2162]
_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 0.2560 0.0094 0.7318 1
Na Na1 2 0.2456 0.2500 0.4371 1
Mn Mn2 2 0.2655 0.7500 0.1611 1
B B3 2 0.2360 0.7500 0.4370 1
S S4 2 0.2085 0.2500 0.0814 1
O O5 4 0.2806 0.0771 0.1692 1
O O6 2 0.0243 0.7500 0.3425 1
O O7 2 0.0709 0.7500 0.9449 1
O O8 2 0.2135 0.7500 0.5860 1
O O9 2 0.3375 0.2500 0.9367 1
O O10 2 0.4685 0.7500 0.3652 1
] | 2.428 | 0.067 | 0.4988 | 0.0682 |
MP | BaCaI4 | data_[Ba4Ca4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [8.1629]
_cell_length_b [8.1629]
_cell_length_c [17.1042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1139.7094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
I I2 16 0.1741 0.2265 0.3357 1
] | 4.002 | 0.066 | 0.6179 | 0.0675 |
MP | C15Br7 | data_[C60Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [12.6896]
_cell_length_b [12.9802]
_cell_length_c [13.0920]
_cell_angle_alpha [60.4894]
_cell_angle_beta [62.6246]
_cell_angle_gamma [84.8641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C15Br7]
_chemical_formula_sum '[C60 Br28]'
_cell_volume [1640.1146]
_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 2 0.1873 0.3788 0.2914 1
C C1 2 0.1922 0.3902 0.0827 1
C C2 2 0.1942 0.5874 0.0940 1
C C3 2 0.2110 0.3289 0.2036 1
C C4 2 0.2124 0.5144 0.2129 1
C C5 2 0.2165 0.5236 0.0178 1
C C6 2 0.2752 0.3518 0.3455 1
C C7 2 0.2791 0.2422 0.2028 1
C C8 2 0.2823 0.5596 0.2398 1
C C9 2 0.2838 0.3465 0.9954 1
C C10 2 0.2883 0.7003 0.9894 1
C C11 2 0.2904 0.5971 0.8849 1
C C12 2 0.3138 0.4614 0.3410 1
C C13 2 0.3170 0.2336 0.0802 1
C C14 2 0.3283 0.7211 0.8520 1
C C15 2 0.3374 0.1897 0.2891 1
C C16 2 0.3431 0.2662 0.3445 1
C C17 2 0.3469 0.6863 0.1531 1
C C18 2 0.3535 0.5519 0.7912 1
C C19 2 0.3564 0.4192 0.8639 1
C C20 2 0.3569 0.7454 0.0161 1
C C21 2 0.4451 0.4819 0.2954 1
C C22 2 0.4485 0.2318 0.0141 1
C C23 2 0.4609 0.7629 0.7638 1
C C24 2 0.4642 0.2726 0.3387 1
C C25 2 0.4694 0.1919 0.2089 1
C C26 2 0.4778 0.6937 0.1187 1
C C27 2 0.4784 0.3947 0.7894 1
C C28 2 0.4806 0.8210 0.9109 1
C C29 2 0.4862 0.6043 0.7062 1
Br Br30 2 0.0139 0.3148 0.4438 1
Br Br31 2 0.0231 0.3312 0.1340 1
Br Br32 2 0.0273 0.6317 0.1508 1
Br Br33 2 0.0771 0.1041 0.7394 1
Br Br34 2 0.1563 0.1106 0.8647 1
Br Br35 2 0.2188 0.4495 0.5212 1
Br Br36 2 0.2208 0.0875 0.1224 1
Br Br37 2 0.2403 0.8437 0.7653 1
Br Br38 2 0.2470 0.0195 0.4376 1
Br Br39 2 0.2618 0.7811 0.2448 1
Br Br40 2 0.2735 0.5910 0.6764 1
Br Br41 2 0.4550 0.1571 0.5198 1
Br Br42 2 0.4735 0.3310 0.6770 1
Br Br43 2 0.4758 0.9980 0.8502 1
] | 1.216 | 0.209 | 0.3516 | 0.1611 |
MP | NaBH8O7 | data_[Na2B2H16O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8792]
_cell_length_b [7.0642]
_cell_length_c [7.4173]
_cell_angle_alpha [69.1259]
_cell_angle_beta [77.8554]
_cell_angle_gamma [64.0182]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaBH8O7]
_chemical_formula_sum '[Na2 B2 H16 O14]'
_cell_volume [302.1246]
_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 1 0.0000 0.0000 0.0000 1
Na Na1 1 0.5000 0.0000 0.0000 1
B B2 2 0.1858 0.4897 0.3673 1
H H3 2 0.1706 0.8694 0.3475 1
H H4 2 0.1734 0.1021 0.3156 1
H H5 2 0.1768 0.5358 0.0810 1
H H6 2 0.1873 0.4260 0.8261 1
H H7 2 0.2526 0.0787 0.6762 1
H H8 2 0.4015 0.4623 0.8104 1
H H9 2 0.4092 0.8266 0.7479 1
H H10 2 0.4799 0.3264 0.4903 1
O O11 2 0.1023 0.6149 0.1794 1
O O12 2 0.1107 0.6308 0.4991 1
O O13 2 0.1294 0.2894 0.4630 1
O O14 2 0.2086 0.9900 0.2507 1
O O15 2 0.3033 0.3978 0.9024 1
O O16 2 0.3155 0.9557 0.7933 1
O O17 2 0.4250 0.4001 0.3616 1
] | 3.876 | 0.009 | 0.61 | 0.014 |
MP | Na3DyTi2Nb2O12 | data_[Na3Dy1Ti2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4419]
_cell_length_b [5.5896]
_cell_length_c [7.7631]
_cell_angle_alpha [89.8724]
_cell_angle_beta [89.9648]
_cell_angle_gamma [89.2138]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3DyTi2Nb2O12]
_chemical_formula_sum '[Na3 Dy1 Ti2 Nb2 O12]'
_cell_volume [236.1150]
_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 0.0037 0.0205 0.7497 1
Na Na1 1 0.4903 0.5291 0.7487 1
Na Na2 1 0.5087 0.4640 0.2500 1
Dy Dy3 1 0.9905 0.9365 0.2502 1
Ti Ti4 1 0.0039 0.4763 0.4930 1
Ti Ti5 1 0.4888 0.9823 0.0073 1
Nb Nb6 1 0.0031 0.4776 0.9885 1
Nb Nb7 1 0.4939 0.9922 0.5119 1
O O8 1 0.0776 0.5310 0.2533 1
O O9 1 0.2033 0.8013 0.5262 1
O O10 1 0.2056 0.8030 0.9753 1
O O11 1 0.2911 0.3012 0.5376 1
O O12 1 0.2981 0.2967 0.9601 1
O O13 1 0.4016 0.0282 0.2463 1
O O14 1 0.5699 0.9844 0.7533 1
O O15 1 0.7200 0.7352 0.0527 1
O O16 1 0.7241 0.7322 0.4479 1
O O17 1 0.8026 0.2087 0.0543 1
O O18 1 0.8047 0.2112 0.4467 1
O O19 1 0.9185 0.4884 0.7472 1
] | 2.608 | 0.014 | 0.5153 | 0.0199 |
MP | YAg(WO4)2 | data_[Y4Ag4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0954]
_cell_length_b [10.8415]
_cell_length_c [7.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [YAg(WO4)2]
_chemical_formula_sum '[Y4 Ag4 W8 O32]'
_cell_volume [639.9523]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.3013 0.0000 1
Ag Ag1 4 0.1831 0.5000 0.5174 1
W W2 4 0.0000 0.1645 0.5000 1
W W3 4 0.2115 0.0000 0.9688 1
O O4 8 0.0480 0.2668 0.3519 1
O O5 8 0.1713 0.1301 0.0867 1
O O6 8 0.2274 0.1254 0.7567 1
O O7 4 0.0218 0.0000 0.3417 1
O O8 4 0.0560 0.5000 0.8641 1
] | 3.158 | 0.0 | 0.5605 | 0.0 |
MP | CsLi2I3 | data_[Cs1Li2I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6559]
_cell_length_b [4.6559]
_cell_length_c [10.8531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CsLi2I3]
_chemical_formula_sum '[Cs1 Li2 I3]'
_cell_volume [235.2628]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Li Li1 2 0.0000 0.5000 0.8608 1
I I2 2 0.0000 0.0000 0.2884 1
I I3 1 0.5000 0.5000 0.0000 1
] | 4.42 | 0.017 | 0.6424 | 0.0232 |
MP | Li4Co2C4SO16 | data_[Li32Co16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
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 [F222]
_cell_length_a [13.2775]
_cell_length_b [13.5848]
_cell_length_c [13.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [22]
_chemical_formula_structural [Li4Co2C4SO16]
_chemical_formula_sum '[Li32 Co16 C32 S8 O128]'
_cell_volume [2453.4056]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.2175 1
Li Li1 8 0.0000 0.2176 0.0000 1
Li Li2 8 0.0391 0.2500 0.7500 1
Li Li3 8 0.2163 0.0000 0.0000 1
Co Co4 16 0.1266 0.1241 0.3759 1
C C5 16 0.0932 0.0913 0.5925 1
C C6 16 0.1528 0.1579 0.1563 1
S S7 4 0.0000 0.0000 0.0000 1
S S8 4 0.2500 0.2500 0.7500 1
O O9 16 0.0251 0.1597 0.6056 1
O O10 16 0.0650 0.0638 0.9364 1
O O11 16 0.0893 0.1441 0.2284 1
O O12 16 0.0988 0.0189 0.6543 1
O O13 16 0.1381 0.2315 0.0972 1
O O14 16 0.1547 0.0968 0.5195 1
O O15 16 0.1829 0.1872 0.8118 1
O O16 16 0.2256 0.0974 0.1413 1
] | 0.004 | 0.099 | 0.0051 | 0.0922 |
MP | ThTi2O6 | data_[Th4Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8913]
_cell_length_b [8.6458]
_cell_length_c [5.2357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ThTi2O6]
_chemical_formula_sum '[Th4 Ti8 O24]'
_cell_volume [447.1815]
_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
[
Th Th0 4 0.0000 0.1886 0.2500 1
Ti Ti1 8 0.2303 0.4184 0.9403 1
O O2 8 0.1361 0.0418 0.6511 1
O O3 8 0.1394 0.4103 0.5332 1
O O4 8 0.1405 0.2579 0.0343 1
] | 3.145 | 0.006 | 0.5595 | 0.0101 |
MP | SmTiClO3 | data_[Sm4Ti4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8477]
_cell_length_b [3.9745]
_cell_length_c [10.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmTiClO3]
_chemical_formula_sum '[Sm4 Ti4 Cl4 O12]'
_cell_volume [381.0325]
_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 0.2202 0.0000 0.2057 1
Ti Ti1 4 0.1203 0.5000 0.4338 1
Cl Cl2 4 0.1135 0.0000 0.9045 1
O O3 4 0.0766 0.5000 0.6213 1
O O4 4 0.1488 0.5000 0.2588 1
O O5 4 0.1677 0.0000 0.4386 1
] | 3.211 | 0.0 | 0.5644 | 0.0 |
MP | LiCoBO3 | data_[Li3Co3B3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.1569]
_cell_length_b [8.1569]
_cell_length_c [3.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiCoBO3]
_chemical_formula_sum '[Li3 Co3 B3 O9]'
_cell_volume [178.0045]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.3020 0.0205 0.0000 1
Co Co1 3 0.0141 0.6401 0.5000 1
B B2 1 0.0000 0.0000 0.5000 1
B B3 1 0.3333 0.6667 0.0000 1
B B4 1 0.6667 0.3333 0.0000 1
O O5 3 0.1960 0.0896 0.5000 1
O O6 3 0.2170 0.7471 0.0000 1
O O7 3 0.5517 0.4143 0.0000 1
] | 2.45 | 0.152 | 0.5009 | 0.1274 |
MP | Na2CrSiCO7 | data_[Na4Cr2Si2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
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 [5.2593]
_cell_length_b [6.4493]
_cell_length_c [9.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2CrSiCO7]
_chemical_formula_sum '[Na4 Cr2 Si2 C2 O14]'
_cell_volume [307.3906]
_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 0.2446 0.0102 0.7658 1
Cr Cr1 2 0.1985 0.2500 0.3496 1
Si Si2 2 0.2960 0.7500 0.4288 1
C C3 2 0.2724 0.2500 0.0812 1
O O4 4 0.2149 0.5435 0.3317 1
O O5 2 0.0462 0.2500 0.1399 1
O O6 2 0.1368 0.7500 0.5830 1
O O7 2 0.3095 0.2500 0.9457 1
O O8 2 0.3947 0.2500 0.5392 1
O O9 2 0.4580 0.2500 0.1833 1
] | 0.903 | 0.043 | 0.2967 | 0.0483 |
MP | Er2Si2PbO8 | data_[Er6Si6Pb3O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.7682]
_cell_length_b [9.7682]
_cell_length_c [6.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Er2Si2PbO8]
_chemical_formula_sum '[Er6 Si6 Pb3 O24]'
_cell_volume [570.9673]
_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
[
Er Er0 3 0.0088 0.2810 0.7540 1
Er Er1 3 0.2791 0.2764 0.2487 1
Si Si2 3 0.0101 0.6448 0.7511 1
Si Si3 3 0.3602 0.0075 0.2525 1
Pb Pb4 1 0.3333 0.6667 0.4557 1
Pb Pb5 1 0.6667 0.3333 0.5081 1
Pb Pb6 1 0.6667 0.3333 0.9966 1
O O7 3 0.0719 0.7746 0.9292 1
O O8 3 0.0729 0.5180 0.7465 1
O O9 3 0.0793 0.7696 0.5680 1
O O10 3 0.1840 0.4440 0.2488 1
O O11 3 0.3106 0.0839 0.4350 1
O O12 3 0.3158 0.0854 0.0681 1
O O13 3 0.4596 0.2725 0.7524 1
O O14 3 0.5206 0.4472 0.2574 1
] | 3.323 | 0.103 | 0.5727 | 0.095 |
MP | DyGaO3 | data_[Dy6Ga6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.1210]
_cell_length_b [6.1210]
_cell_length_c [11.7204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [DyGaO3]
_chemical_formula_sum '[Dy6 Ga6 O18]'
_cell_volume [380.2911]
_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
[
Dy Dy0 4 0.3333 0.6667 0.2295 1
Dy Dy1 2 0.0000 0.0000 0.2713 1
Ga Ga2 6 0.0000 0.3343 0.9967 1
O O3 6 0.0000 0.3068 0.1594 1
O O4 6 0.0000 0.3593 0.8352 1
O O5 4 0.3333 0.6667 0.0165 1
O O6 2 0.0000 0.0000 0.4738 1
] | 2.877 | 0.025 | 0.5383 | 0.0315 |
MP | V2CuP2O15 | data_[V4Cu2P4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
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 [6.2777]
_cell_length_b [7.6025]
_cell_length_c [12.5968]
_cell_angle_alpha [104.2325]
_cell_angle_beta [90.9446]
_cell_angle_gamma [96.4362]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2CuP2O15]
_chemical_formula_sum '[V4 Cu2 P4 O30]'
_cell_volume [578.4604]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2382 0.4089 0.6127 1
V V1 2 0.2422 0.4347 0.1146 1
Cu Cu2 2 0.1091 0.9915 0.4075 1
P P3 2 0.2474 0.4933 0.8743 1
P P4 2 0.2526 0.5055 0.3757 1
O O5 2 0.0659 0.6195 0.8909 1
O O6 2 0.0745 0.9492 0.2638 1
O O7 2 0.0754 0.6352 0.3941 1
O O8 2 0.1616 0.0852 0.5542 1
O O9 2 0.2270 0.3749 0.4526 1
O O10 2 0.2281 0.3706 0.9569 1
O O11 2 0.2336 0.3649 0.7573 1
O O12 2 0.2395 0.3838 0.2566 1
O O13 2 0.2551 0.0448 0.0796 1
O O14 2 0.2627 0.6284 0.6459 1
O O15 2 0.2729 0.6524 0.1437 1
O O16 2 0.3632 0.0362 0.3516 1
O O17 2 0.4111 0.0091 0.1258 1
O O18 2 0.4641 0.6189 0.8939 1
O O19 2 0.4680 0.6334 0.3977 1
] | 0.146 | 0.471 | 0.0857 | 0.2843 |
MP | TaTiSbO6 | data_[Ta2Ti2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8987]
_cell_length_b [5.5635]
_cell_length_c [8.6956]
_cell_angle_alpha [91.3055]
_cell_angle_beta [106.2931]
_cell_angle_gamma [90.3793]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaTiSbO6]
_chemical_formula_sum '[Ta2 Ti2 Sb2 O12]'
_cell_volume [227.3936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.4146 0.1781 0.3490 1
Ti Ti1 2 0.0620 0.3248 0.6533 1
Sb Sb2 2 0.3007 0.7426 0.9999 1
O O3 2 0.0922 0.9295 0.2775 1
O O4 2 0.1791 0.4365 0.2745 1
O O5 2 0.2197 0.6553 0.5609 1
O O6 2 0.3444 0.1530 0.5632 1
O O7 2 0.3454 0.4160 0.8630 1
O O8 2 0.4817 0.0865 0.1361 1
] | 2.457 | 0.022 | 0.5016 | 0.0285 |
MP | Te2MoCl4O | data_[Te8Mo4Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9708]
_cell_length_b [7.1901]
_cell_length_c [16.3063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.4464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2MoCl4O]
_chemical_formula_sum '[Te8 Mo4 Cl16 O4]'
_cell_volume [964.1546]
_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
[
Te Te0 4 0.2926 0.5733 0.8643 1
Te Te1 4 0.4999 0.7132 0.0728 1
Mo Mo2 4 0.1803 0.1856 0.0457 1
Cl Cl3 4 0.1179 0.6683 0.5868 1
Cl Cl4 4 0.1688 0.2218 0.6832 1
Cl Cl5 4 0.1864 0.0077 0.9218 1
Cl Cl6 4 0.4549 0.1000 0.1885 1
O O7 4 0.1951 0.0990 0.5106 1
] | 1.211 | 0.11 | 0.3508 | 0.0999 |
MP | Ho2Hf2(MoO4)7 | data_[Ho8Hf8Mo28O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0101]
_cell_length_b [9.9382]
_cell_length_c [13.9808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2876]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2Hf2(MoO4)7]
_chemical_formula_sum '[Ho8 Hf8 Mo28 O112]'
_cell_volume [2681.3987]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1366 0.0124 0.9365 1
Hf Hf1 8 0.1155 0.4640 0.1872 1
Mo Mo2 8 0.0608 0.1266 0.1471 1
Mo Mo3 8 0.1584 0.3850 0.4774 1
Mo Mo4 8 0.2437 0.2556 0.8273 1
Mo Mo5 4 0.0000 0.2954 0.7500 1
O O6 8 0.0204 0.0447 0.3983 1
O O7 8 0.0391 0.3999 0.6801 1
O O8 8 0.0465 0.3101 0.1248 1
O O9 8 0.0642 0.1949 0.8431 1
O O10 8 0.1033 0.0989 0.2836 1
O O11 8 0.1118 0.0582 0.0826 1
O O12 8 0.1172 0.4926 0.5431 1
O O13 8 0.1240 0.4272 0.3394 1
O O14 8 0.1434 0.2130 0.4953 1
O O15 8 0.1880 0.1278 0.8348 1
O O16 8 0.1908 0.3848 0.7387 1
O O17 8 0.1935 0.3189 0.2183 1
O O18 8 0.2137 0.1737 0.0475 1
O O19 8 0.2482 0.4185 0.5297 1
] | 3.182 | 0.0 | 0.5623 | 0.0 |
MP | Rb2NiP2 | data_[Rb8Ni4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.7805]
_cell_length_b [14.0210]
_cell_length_c [5.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2NiP2]
_chemical_formula_sum '[Rb8 Ni4 P8]'
_cell_volume [555.2115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2116 0.7500 1
Rb Rb1 4 0.0000 0.4136 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1609 0.9056 0.7500 1
] | 0.645 | 0.0 | 0.2416 | 0.0 |
MP | DyGa3(BO3)4 | data_[Dy3Ga9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.5523]
_cell_length_b [9.5523]
_cell_length_c [7.5278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [DyGa3(BO3)4]
_chemical_formula_sum '[Dy3 Ga9 B12 O36]'
_cell_volume [594.8568]
_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
[
Dy Dy0 3 0.0000 0.0000 0.5000 1
Ga Ga1 9 0.0000 0.5478 0.5000 1
B B2 9 0.0000 0.4504 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0228 0.2083 0.6837 1
O O5 9 0.0000 0.5949 0.0000 1
O O6 9 0.0000 0.8550 0.0000 1
] | 4.418 | 0.015 | 0.6423 | 0.021 |
MP | LiCaF3 | data_[Li1Ca1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7612]
_cell_length_b [3.7612]
_cell_length_c [3.7612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LiCaF3]
_chemical_formula_sum '[Li1 Ca1 F3]'
_cell_volume [53.2102]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
F F2 3 0.0000 0.5000 0.5000 1
] | 6.515 | 0.187 | 0.74 | 0.1485 |
MP | Na6Se2O9 | data_[Na48Se16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0798]
_cell_length_b [7.9251]
_cell_length_c [14.9398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na6Se2O9]
_chemical_formula_sum '[Na48 Se16 O72]'
_cell_volume [1903.8499]
_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 0.0183 0.0318 0.8788 1
Na Na1 8 0.0218 0.0406 0.6570 1
Na Na2 8 0.2289 0.0303 0.6590 1
Na Na3 8 0.2380 0.0346 0.8813 1
Na Na4 4 0.1132 0.7500 0.7688 1
Na Na5 4 0.1211 0.7500 0.2597 1
Na Na6 4 0.1354 0.2500 0.4928 1
Na Na7 4 0.1370 0.2500 0.0479 1
Se Se8 4 0.1179 0.7500 0.5165 1
Se Se9 4 0.1265 0.2500 0.2621 1
Se Se10 4 0.1284 0.2500 0.7731 1
Se Se11 4 0.1330 0.7500 0.0207 1
O O12 8 0.1252 0.0779 0.3276 1
O O13 8 0.1279 0.0181 0.7735 1
O O14 8 0.1353 0.5762 0.0854 1
O O15 8 0.1783 0.5771 0.5161 1
O O16 4 0.0128 0.2500 0.7730 1
O O17 4 0.0438 0.7500 0.9624 1
O O18 4 0.0438 0.2500 0.1933 1
O O19 4 0.0552 0.7500 0.4272 1
O O20 4 0.0588 0.7500 0.6095 1
O O21 4 0.1285 0.2500 0.8984 1
O O22 4 0.1287 0.2500 0.6475 1
O O23 4 0.2123 0.2500 0.1971 1
O O24 4 0.2143 0.7500 0.9499 1
O O25 4 0.2435 0.2500 0.7721 1
] | 1.336 | 0.007 | 0.3701 | 0.0115 |
MP | Li2Mn2Si5O13 | data_[Li4Mn4Si10O26]
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 [P-1]
_cell_length_a [7.5978]
_cell_length_b [7.8169]
_cell_length_c [10.0090]
_cell_angle_alpha [83.3621]
_cell_angle_beta [68.3902]
_cell_angle_gamma [72.0989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn2Si5O13]
_chemical_formula_sum '[Li4 Mn4 Si10 O26]'
_cell_volume [525.9083]
_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 0.1537 0.4007 0.7441 1
Li Li1 2 0.2102 0.0705 0.8472 1
Mn Mn2 2 0.0398 0.1589 0.6000 1
Mn Mn3 2 0.4192 0.8246 0.4004 1
Si Si4 2 0.1600 0.2209 0.2579 1
Si Si5 2 0.2102 0.6948 0.0423 1
Si Si6 2 0.2511 0.7575 0.7328 1
Si Si7 2 0.3106 0.4471 0.4076 1
Si Si8 2 0.3764 0.2950 0.9525 1
O O9 2 0.0153 0.7698 0.1792 1
O O10 2 0.0655 0.6814 0.7477 1
O O11 2 0.1685 0.0521 0.3685 1
O O12 2 0.2091 0.8257 0.8969 1
O O13 2 0.2142 0.3873 0.3031 1
O O14 2 0.2200 0.4975 0.9939 1
O O15 2 0.2229 0.6640 0.4284 1
O O16 2 0.2734 0.9269 0.6255 1
O O17 2 0.2830 0.3180 0.5493 1
O O18 2 0.3048 0.1630 0.0911 1
O O19 2 0.3707 0.2215 0.8107 1
O O20 2 0.4062 0.6907 0.0718 1
O O21 2 0.4481 0.5866 0.6840 1
] | 3.441 | 0.019 | 0.5811 | 0.0254 |
MP | SbXeO2F7 | data_[Sb4Xe4O8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
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 [10.5343]
_cell_length_b [5.9301]
_cell_length_c [12.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbXeO2F7]
_chemical_formula_sum '[Sb4 Xe4 O8 F28]'
_cell_volume [770.4025]
_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 0.3309 0.7093 0.3720 1
Xe Xe1 4 0.1982 0.1836 0.1325 1
O O2 4 0.1104 0.1163 0.5419 1
O O3 4 0.1276 0.5992 0.6108 1
F F4 4 0.1077 0.2443 0.7697 1
F F5 4 0.1508 0.7372 0.3655 1
F F6 4 0.3170 0.0679 0.9560 1
F F7 4 0.3203 0.5307 0.2403 1
F F8 4 0.3397 0.5195 0.7838 1
F F9 4 0.3488 0.6190 0.0019 1
F F10 4 0.4890 0.1783 0.1276 1
] | 2.099 | 0.235 | 0.4659 | 0.1754 |
MP | TlHg5Cl11 | data_[Tl2Hg10Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2859]
_cell_length_b [14.8596]
_cell_length_c [6.6887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlHg5Cl11]
_chemical_formula_sum '[Tl2 Hg10 Cl22]'
_cell_volume [1072.6475]
_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 0.0000 0.5000 0.0000 1
Hg Hg1 8 0.1823 0.3344 0.6833 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
Cl Cl3 8 0.0800 0.2847 0.3044 1
Cl Cl4 8 0.2099 0.1241 0.9336 1
Cl Cl5 4 0.1464 0.0000 0.3841 1
Cl Cl6 2 0.0000 0.5000 0.5000 1
] | 2.726 | 0.001 | 0.5257 | 0.0024 |
MP | Er2CdS4 | data_[Er16Cd8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.2270]
_cell_length_b [11.2270]
_cell_length_c [11.2270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Er2CdS4]
_chemical_formula_sum '[Er16 Cd8 S32]'
_cell_volume [1415.1200]
_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
[
Er Er0 16 0.1250 0.1250 0.6250 1
Cd Cd1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1170 0.1170 0.3830 1
] | 1.148 | 0.0 | 0.3406 | 0.0 |
MP | Mg14AlCuO16 | data_[Mg14Al1Cu1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5402]
_cell_length_b [8.5402]
_cell_length_c [4.2303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14AlCuO16]
_chemical_formula_sum '[Mg14 Al1 Cu1 O16]'
_cell_volume [308.5426]
_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 4 0.0000 0.2523 0.5000 1
Mg Mg1 4 0.2551 0.5000 0.5000 1
Mg Mg2 4 0.2557 0.2557 0.0000 1
Mg Mg3 2 0.0000 0.5000 0.0000 1
Al Al4 1 0.0000 0.0000 0.0000 1
Cu Cu5 1 0.5000 0.5000 0.0000 1
O O6 4 0.0000 0.2282 0.0000 1
O O7 4 0.2309 0.5000 0.0000 1
O O8 4 0.2495 0.2495 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 0.353 | 0.067 | 0.1621 | 0.0682 |
MP | RbHO | data_[Rb2H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [4.2062]
_cell_length_b [4.2735]
_cell_length_c [6.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9904]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbHO]
_chemical_formula_sum '[Rb2 H2 O2]'
_cell_volume [106.6623]
_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 0.1699 0.7500 0.2880 1
H H1 2 0.4629 0.7500 0.9078 1
O O2 2 0.3223 0.7500 0.7548 1
] | 3.107 | 0.019 | 0.5566 | 0.0254 |
MP | Sr2CuTeO6 | data_[Sr4Cu2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.4671]
_cell_length_b [5.4671]
_cell_length_c [8.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2CuTeO6]
_chemical_formula_sum '[Sr4 Cu2 Te2 O12]'
_cell_volume [261.3236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.0000 0.5000 1
O O3 8 0.1908 0.6943 0.5000 1
O O4 4 0.0000 0.0000 0.2772 1
] | 0.22 | 0.033 | 0.116 | 0.0392 |
MP | Sr3Li4(GeN3)2 | data_[Sr6Li8Ge4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1983]
_cell_length_b [10.1158]
_cell_length_c [6.3637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Li4(GeN3)2]
_chemical_formula_sum '[Sr6 Li8 Ge4 N12]'
_cell_volume [398.9088]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1895 0.5000 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Li Li2 8 0.1373 0.3207 0.8817 1
Ge Ge3 4 0.1123 0.5000 0.3206 1
N N4 8 0.2050 0.3444 0.1989 1
N N5 4 0.1995 0.5000 0.6317 1
] | 2.053 | 0.0 | 0.4609 | 0.0 |
MP | Cs12Sn2Bi6O | data_[Cs12Sn2Bi6O1]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [13.6449]
_cell_length_b [13.6449]
_cell_length_c [6.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs12Sn2Bi6O]
_chemical_formula_sum '[Cs12 Sn2 Bi6 O1]'
_cell_volume [1062.9168]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.0977 0.5489 0.7506 1
Cs Cs1 6 0.1111 0.2223 0.7234 1
Sn Sn2 2 0.3333 0.6667 0.2492 1
Bi Bi3 6 0.2115 0.4230 0.2491 1
O O4 1 0.0000 0.0000 0.5000 1
] | 0.2 | 0.009 | 0.1082 | 0.014 |
MP | LiVP2HO8 | data_[Li2V2P4H2O16]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8607]
_cell_length_b [7.4736]
_cell_length_c [7.9923]
_cell_angle_alpha [89.8660]
_cell_angle_beta [89.9341]
_cell_angle_gamma [74.4360]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVP2HO8]
_chemical_formula_sum '[Li2 V2 P4 H2 O16]'
_cell_volume [279.6887]
_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 0.3968 0.1489 0.8695 1
Li Li1 1 0.9077 0.6472 0.6326 1
V V2 1 0.4916 0.0017 0.4909 1
V V3 1 0.9892 0.5075 0.0102 1
P P4 1 0.1351 0.7326 0.3492 1
P P5 1 0.3685 0.7686 0.8477 1
P P6 1 0.6278 0.2383 0.1555 1
P P7 1 0.8702 0.2639 0.6545 1
H H8 1 0.5136 0.4950 0.5042 1
H H9 1 0.9648 0.0104 0.0100 1
O O10 1 0.0451 0.6829 0.1748 1
O O11 1 0.1329 0.1430 0.5554 1
O O12 1 0.1575 0.6463 0.8295 1
O O13 1 0.2393 0.9488 0.9402 1
O O14 1 0.2607 0.5603 0.4558 1
O O15 1 0.3310 0.8638 0.3289 1
O O16 1 0.3596 0.3447 0.0522 1
O O17 1 0.4891 0.8094 0.6767 1
O O18 1 0.5414 0.1842 0.3283 1
O O19 1 0.6343 0.6457 0.9464 1
O O20 1 0.6532 0.1469 0.6735 1
O O21 1 0.7420 0.4467 0.5597 1
O O22 1 0.7480 0.0607 0.0482 1
O O23 1 0.8323 0.3622 0.1719 1
O O24 1 0.8615 0.8438 0.4492 1
O O25 1 0.9870 0.3126 0.8229 1
] | 1.435 | 0.047 | 0.3846 | 0.0518 |
MP | Na3CoO2 | data_[Na12Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [9.4472]
_cell_length_b [9.4472]
_cell_length_c [4.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Na3CoO2]
_chemical_formula_sum '[Na12 Co4 O8]'
_cell_volume [417.6094]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0261 0.6584 0.0000 1
Na Na1 4 0.1413 0.1413 0.5000 1
Co Co2 4 0.1769 0.8231 0.5000 1
O O3 8 0.0401 0.6952 0.5000 1
] | 1.348 | 0.03 | 0.3719 | 0.0364 |
MP | Cs2InBiI6 | data_[Cs8In4Bi4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.7091]
_cell_length_b [12.7091]
_cell_length_c [12.7091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InBiI6]
_chemical_formula_sum '[Cs8 In4 Bi4 I24]'
_cell_volume [2052.7816]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2440 1
] | 0.582 | 0.007 | 0.2263 | 0.0115 |
MP | Co5(P2O7)4 | data_[Co10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3655]
_cell_length_b [10.6816]
_cell_length_c [12.6233]
_cell_angle_alpha [86.1169]
_cell_angle_beta [73.8407]
_cell_angle_gamma [64.3043]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co5(P2O7)4]
_chemical_formula_sum '[Co10 P16 O56]'
_cell_volume [1090.9319]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0948 0.2842 0.3800 1
Co Co1 2 0.1002 0.2859 0.8975 1
Co Co2 2 0.1914 0.0081 0.7408 1
Co Co3 2 0.4909 0.2536 0.4420 1
Co Co4 2 0.4910 0.7506 0.0653 1
P P5 2 0.1563 0.7140 0.2107 1
P P6 2 0.1847 0.5429 0.4011 1
P P7 2 0.1980 0.7154 0.7119 1
P P8 2 0.2091 0.5375 0.8990 1
P P9 2 0.2954 0.0508 0.4630 1
P P10 2 0.3073 0.0401 0.9555 1
P P11 2 0.4372 0.1943 0.6946 1
P P12 2 0.4538 0.1895 0.1917 1
O O13 2 0.0265 0.8558 0.2703 1
O O14 2 0.0614 0.6827 0.7000 1
O O15 2 0.0664 0.6675 0.4827 1
O O16 2 0.0684 0.6368 0.1790 1
O O17 2 0.0724 0.6685 0.9699 1
O O18 2 0.0914 0.4677 0.3737 1
O O19 2 0.1262 0.8633 0.7684 1
O O20 2 0.1347 0.4516 0.8626 1
O O21 2 0.1382 0.0904 0.4289 1
O O22 2 0.1628 0.0608 0.9057 1
O O23 2 0.2515 0.6154 0.2949 1
O O24 2 0.2703 0.1847 0.7427 1
O O25 2 0.2743 0.2282 0.2505 1
O O26 2 0.2876 0.6021 0.7902 1
O O27 2 0.2896 0.1901 0.9691 1
O O28 2 0.2923 0.7216 0.1158 1
O O29 2 0.3130 0.9657 0.5670 1
O O30 2 0.3133 0.1872 0.4705 1
O O31 2 0.3270 0.9540 0.0541 1
O O32 2 0.3307 0.6983 0.6031 1
O O33 2 0.3364 0.4454 0.4339 1
O O34 2 0.3518 0.4511 0.9460 1
O O35 2 0.4373 0.2918 0.6005 1
O O36 2 0.4422 0.8216 0.7290 1
O O37 2 0.4465 0.9608 0.3620 1
O O38 2 0.4747 0.9674 0.8572 1
O O39 2 0.4766 0.2756 0.0921 1
O O40 2 0.4944 0.7787 0.2180 1
] | 0.017 | 0.113 | 0.0161 | 0.1019 |
MP | Li3Fe3NiO8 | data_[Li9Fe9Ni3O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9023]
_cell_length_b [5.9023]
_cell_length_c [14.6267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Fe3NiO8]
_chemical_formula_sum '[Li9 Fe9 Ni3 O24]'
_cell_volume [441.2908]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Fe Fe1 9 0.0000 0.5000 0.0000 1
Ni Ni2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0227 0.5114 0.7387 1
O O4 6 0.0000 0.0000 0.2573 1
] | 0.926 | 0.018 | 0.3011 | 0.0243 |
MP | TlGaSe2 | data_[Tl16Ga16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0371]
_cell_length_b [11.0003]
_cell_length_c [16.0596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlGaSe2]
_chemical_formula_sum '[Tl16 Ga16 Se32]'
_cell_volume [1923.0622]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0640 0.2191 0.8967 1
Tl Tl1 8 0.2422 0.4151 0.6169 1
Ga Ga2 8 0.1009 0.1875 0.1649 1
Ga Ga3 8 0.1447 0.4360 0.3360 1
Se Se4 8 0.0531 0.3026 0.4306 1
Se Se5 8 0.2143 0.0709 0.0717 1
Se Se6 8 0.2410 0.1886 0.7497 1
Se Se7 4 0.0000 0.0466 0.2500 1
Se Se8 4 0.0000 0.4298 0.7500 1
] | 1.354 | 0.0 | 0.3728 | 0.0 |
MP | Ta3Bi7O18 | data_[Ta12Bi28O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
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 [32.5977]
_cell_length_b [7.6820]
_cell_length_c [6.7140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7265]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ta3Bi7O18]
_chemical_formula_sum '[Ta12 Bi28 O72]'
_cell_volume [1677.7343]
_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
[
Ta Ta0 8 0.0560 0.2504 0.1173 1
Ta Ta1 4 0.2500 0.2500 0.5000 1
Bi Bi2 8 0.1453 0.2506 0.8363 1
Bi Bi3 4 0.0515 0.5000 0.6519 1
Bi Bi4 4 0.0563 0.0000 0.5925 1
Bi Bi5 4 0.1467 0.5000 0.3175 1
Bi Bi6 4 0.1616 0.0000 0.3113 1
Bi Bi7 4 0.2480 0.5000 0.0262 1
O O8 8 0.0499 0.2998 0.3938 1
O O9 8 0.0714 0.2128 0.8144 1
O O10 8 0.1186 0.2110 0.1453 1
O O11 8 0.1896 0.2919 0.4282 1
O O12 8 0.2406 0.2953 0.7864 1
O O13 4 0.0000 0.2794 0.0000 1
O O14 4 0.0478 0.0000 0.1693 1
O O15 4 0.0687 0.5000 0.0600 1
O O16 4 0.1166 0.5000 0.6553 1
O O17 4 0.1205 0.0000 0.5771 1
O O18 4 0.1707 0.5000 0.0062 1
O O19 4 0.1818 0.0000 0.9823 1
O O20 4 0.2359 0.0000 0.5410 1
] | 2.449 | 0.004 | 0.5008 | 0.0073 |
MP | CaMn12O24 | data_[Ca2Mn24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.7498]
_cell_length_b [5.8917]
_cell_length_c [16.8946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaMn12O24]
_chemical_formula_sum '[Ca2 Mn24 O48]'
_cell_volume [799.5871]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.7270 0.3776 0.2386 1
Mn Mn1 2 0.1178 0.3714 0.8501 1
Mn Mn2 2 0.1184 0.1210 0.3498 1
Mn Mn3 2 0.3738 0.3742 0.1539 1
Mn Mn4 2 0.3883 0.1242 0.6526 1
Mn Mn5 2 0.5135 0.3745 0.5110 1
Mn Mn6 2 0.5159 0.1251 0.0121 1
Mn Mn7 2 0.5645 0.3717 0.8433 1
Mn Mn8 2 0.5647 0.1230 0.3436 1
Mn Mn9 2 0.9301 0.1258 0.6600 1
Mn Mn10 2 0.9412 0.3746 0.1581 1
Mn Mn11 2 0.9809 0.1236 0.9876 1
Mn Mn12 2 0.9868 0.3726 0.4915 1
O O13 2 0.0124 0.1287 0.4241 1
O O14 2 0.0132 0.3788 0.9243 1
O O15 2 0.0952 0.3682 0.7234 1
O O16 2 0.0954 0.1172 0.2232 1
O O17 2 0.2318 0.3716 0.5926 1
O O18 2 0.2337 0.1213 0.0927 1
O O19 2 0.2674 0.1253 0.9103 1
O O20 2 0.2702 0.3748 0.4107 1
O O21 2 0.4023 0.3752 0.2784 1
O O22 2 0.4051 0.1236 0.7781 1
O O23 2 0.4828 0.1256 0.5749 1
O O24 2 0.4858 0.3755 0.0776 1
O O25 2 0.5399 0.3761 0.7218 1
O O26 2 0.5402 0.1270 0.2216 1
O O27 2 0.5465 0.3754 0.9499 1
O O28 2 0.5508 0.1260 0.4517 1
O O29 2 0.7195 0.1247 0.8899 1
O O30 2 0.7249 0.3755 0.3848 1
O O31 2 0.7744 0.3838 0.6177 1
O O32 2 0.7758 0.1326 0.1179 1
O O33 2 0.9493 0.1260 0.5518 1
O O34 2 0.9539 0.3754 0.0516 1
O O35 2 0.9570 0.1248 0.7818 1
O O36 2 0.9761 0.3745 0.2824 1
] | 0.083 | 0.065 | 0.0558 | 0.0667 |
MP | NaLuO2 | data_[Na4Lu4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.5337]
_cell_length_b [4.5337]
_cell_length_c [10.1209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaLuO2]
_chemical_formula_sum '[Na4 Lu4 O8]'
_cell_volume [208.0290]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Lu Lu1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2202 1
] | 4.187 | 0.027 | 0.629 | 0.0335 |
MP | Ba8CaY2U4O24 | data_[Ba16Ca2Y4U8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.7692]
_cell_length_b [8.7692]
_cell_length_c [17.6400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba8CaY2U4O24]
_chemical_formula_sum '[Ba16 Ca2 Y4 U8 O48]'
_cell_volume [1356.5049]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.2388 0.2388 0.1179 1
Ca Ca1 2 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.5000 0.2500 1
U U3 4 0.0000 0.0000 0.2530 1
U U4 4 0.0000 0.5000 0.0000 1
O O5 16 0.0000 0.2431 0.2492 1
O O6 8 0.0000 0.2609 0.5000 1
O O7 8 0.0000 0.2709 0.0000 1
O O8 8 0.0000 0.5000 0.1226 1
O O9 4 0.0000 0.0000 0.1391 1
O O10 4 0.0000 0.0000 0.3682 1
] | 2.537 | 0.0 | 0.509 | 0.0 |
MP | Zn2SeS | data_[Zn2Se1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9588]
_cell_length_b [3.9588]
_cell_length_c [5.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Zn2SeS]
_chemical_formula_sum '[Zn2 Se1 S1]'
_cell_volume [87.6200]
_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
[
Zn Zn0 2 0.0000 0.5000 0.2370 1
Se Se1 1 0.0000 0.0000 0.5000 1
S S2 1 0.5000 0.5000 0.0000 1
] | 1.491 | 0.011 | 0.3924 | 0.0164 |
MP | Rb2Cd2(SO4)3 | data_[Rb8Cd8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.5952]
_cell_length_b [10.5952]
_cell_length_c [10.5952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Cd2(SO4)3]
_chemical_formula_sum '[Rb8 Cd8 S12 O48]'
_cell_volume [1189.3913]
_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 0.0622 0.0622 0.0622 1
Rb Rb1 4 0.1985 0.6985 0.8015 1
Cd Cd2 4 0.0811 0.9189 0.4189 1
Cd Cd3 4 0.1643 0.3357 0.6643 1
S S4 12 0.0237 0.7364 0.1257 1
O O5 12 0.0035 0.1038 0.3366 1
O O6 12 0.0059 0.8190 0.2383 1
O O7 12 0.0265 0.9349 0.7803 1
O O8 12 0.0764 0.1558 0.7477 1
] | 3.798 | 0.0 | 0.6051 | 0.0 |
MP | Cs2RbScCl6 | data_[Cs8Rb4Sc4Cl24]
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
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2908]
_cell_length_b [11.2908]
_cell_length_c [11.2908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbScCl6]
_chemical_formula_sum '[Cs8 Rb4 Sc4 Cl24]'
_cell_volume [1439.3787]
_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
Sc Sc2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2218 1
] | 4.071 | 0.006 | 0.6221 | 0.0101 |
MP | NaAlH8(NF3)2 | data_[Na4Al4H32N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5165]
_cell_length_b [8.5165]
_cell_length_c [8.5165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaAlH8(NF3)2]
_chemical_formula_sum '[Na4 Al4 H32 N8 F24]'
_cell_volume [617.7118]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
H H2 32 0.1802 0.1802 0.1802 1
N N3 8 0.2500 0.2500 0.2500 1
F F4 24 0.0000 0.0000 0.2158 1
] | 6.497 | 0.013 | 0.7393 | 0.0188 |
MP | Sr2TiMnO5 | data_[Sr8Ti4Mn4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.9520]
_cell_length_b [5.7018]
_cell_length_c [5.6253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Sr2TiMnO5]
_chemical_formula_sum '[Sr8 Ti4 Mn4 O20]'
_cell_volume [511.6496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1125 0.5126 0.5004 1
Ti Ti1 4 0.0000 0.0000 0.5038 1
Mn Mn2 4 0.2500 0.0600 0.5266 1
O O3 8 0.0091 0.2438 0.7356 1
O O4 8 0.1238 0.5413 0.9730 1
O O5 4 0.2500 0.1061 0.8879 1
] | 1.006 | 0.051 | 0.316 | 0.0552 |
MP | RbGaS2 | data_[Rb16Ga16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6729]
_cell_length_b [10.6648]
_cell_length_c [15.6416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbGaS2]
_chemical_formula_sum '[Rb16 Ga16 S32]'
_cell_volume [1754.2965]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0365 0.3125 0.3938 1
Rb Rb1 8 0.2142 0.0618 0.1056 1
Ga Ga2 8 0.1026 0.3107 0.6680 1
Ga Ga3 8 0.1435 0.0644 0.8323 1
S S4 8 0.0431 0.1877 0.9234 1
S S5 8 0.2078 0.4372 0.5806 1
S S6 8 0.2466 0.3123 0.2497 1
S S7 4 0.0000 0.0660 0.2500 1
S S8 4 0.0000 0.4413 0.7500 1
] | 2.859 | 0.0 | 0.5368 | 0.0 |
MP | SnO2 | data_[Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7930]
_cell_length_b [5.8308]
_cell_length_c [5.3134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn4 O8]'
_cell_volume [148.4945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.1651 0.2500 1
O O1 8 0.2302 0.1070 0.9218 1
] | 0.961 | 0.017 | 0.3077 | 0.0232 |
MP | Zn3B7IO13 | data_[Zn12B28I4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.6943]
_cell_length_b [8.6961]
_cell_length_c [12.2997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Zn3B7IO13]
_chemical_formula_sum '[Zn12 B28 I4 O52]'
_cell_volume [929.9265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0112 0.5271 0.3413 1
Zn Zn1 4 0.0113 0.9733 0.3443 1
Zn Zn2 4 0.2394 0.7509 0.6168 1
B B3 4 0.0012 0.5022 0.0948 1
B B4 4 0.0020 0.9968 0.0954 1
B B5 4 0.0455 0.2506 0.4948 1
B B6 4 0.0947 0.2498 0.0226 1
B B7 4 0.2436 0.2529 0.3477 1
B B8 4 0.2459 0.4027 0.1747 1
B B9 4 0.2466 0.0975 0.1753 1
I I10 4 0.2380 0.7499 0.3398 1
O O11 4 0.0318 0.6618 0.5725 1
O O12 4 0.0372 0.4094 0.4930 1
O O13 4 0.0410 0.8312 0.0695 1
O O14 4 0.0496 0.0913 0.0021 1
O O15 4 0.0893 0.0408 0.1927 1
O O16 4 0.0911 0.4433 0.6882 1
O O17 4 0.1178 0.1734 0.4109 1
O O18 4 0.1427 0.3236 0.9212 1
O O19 4 0.1635 0.9840 0.6153 1
O O20 4 0.1655 0.5239 0.1167 1
O O21 4 0.1738 0.3729 0.2800 1
O O22 4 0.1802 0.1362 0.7789 1
O O23 4 0.2310 0.2496 0.1067 1
] | 4.293 | 0.02 | 0.6352 | 0.0264 |
MP | V3Cr3(SbO8)2 | data_[V3Cr3Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9381]
_cell_length_b [5.9532]
_cell_length_c [9.3406]
_cell_angle_alpha [89.3378]
_cell_angle_beta [89.7037]
_cell_angle_gamma [60.2140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V3Cr3(SbO8)2]
_chemical_formula_sum '[V3 Cr3 Sb2 O16]'
_cell_volume [286.5535]
_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
[
V V0 1 0.1638 0.1750 0.7215 1
V V1 1 0.1724 0.6658 0.7053 1
V V2 1 0.3360 0.8307 0.2158 1
Cr Cr3 1 0.6584 0.1688 0.7094 1
Cr Cr4 1 0.8273 0.8327 0.2087 1
Cr Cr5 1 0.8280 0.3405 0.2094 1
Sb Sb6 1 0.3443 0.3317 0.9903 1
Sb Sb7 1 0.6781 0.6589 0.4890 1
O O8 1 0.0070 0.0007 0.8036 1
O O9 1 0.0157 0.9910 0.3028 1
O O10 1 0.0433 0.4838 0.8408 1
O O11 1 0.1810 0.6604 0.1054 1
O O12 1 0.1811 0.1616 0.1062 1
O O13 1 0.3176 0.3348 0.6074 1
O O14 1 0.3448 0.8206 0.6052 1
O O15 1 0.4712 0.0434 0.8410 1
O O16 1 0.4750 0.4810 0.8353 1
O O17 1 0.5080 0.5326 0.3391 1
O O18 1 0.5094 0.9572 0.3397 1
O O19 1 0.6386 0.6823 0.1051 1
O O20 1 0.6720 0.1664 0.0963 1
O O21 1 0.8353 0.3325 0.5989 1
O O22 1 0.8369 0.8250 0.6025 1
O O23 1 0.9549 0.5223 0.3370 1
] | 1.148 | 0.117 | 0.3406 | 0.1046 |
MP | CaSnF6 | data_[Ca4Sn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5342]
_cell_length_b [8.5342]
_cell_length_c [8.5342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaSnF6]
_chemical_formula_sum '[Ca4 Sn4 F24]'
_cell_volume [621.5760]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
F F2 24 0.0000 0.0000 0.2658 1
] | 5.388 | 0.001 | 0.6919 | 0.0024 |
MP | Sm2(N4O9)3 | data_[Sm8N48O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [13.4228]
_cell_length_b [13.4228]
_cell_length_c [13.4228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Sm2(N4O9)3]
_chemical_formula_sum '[Sm8 N48 O108]'
_cell_volume [2418.3864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0494 0.0494 0.0494 1
N N1 24 0.0890 0.3862 0.3855 1
N N2 12 0.0083 0.2583 0.1250 1
N N3 12 0.0393 0.8750 0.7107 1
O O4 24 0.0122 0.8401 0.3359 1
O O5 24 0.0255 0.3774 0.4547 1
O O6 24 0.0347 0.6643 0.5925 1
O O7 24 0.0646 0.3996 0.8837 1
O O8 12 0.0605 0.6895 0.3750 1
] | 2.44 | 0.368 | 0.5 | 0.2406 |
MP | Mo(PO3)5 | data_[Mo4P20O60]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4001]
_cell_length_b [14.0265]
_cell_length_c [10.6522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo(PO3)5]
_chemical_formula_sum '[Mo4 P20 O60]'
_cell_volume [1313.6841]
_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 0.4992 0.0002 0.7493 1
P P1 4 0.0049 0.2479 0.9814 1
P P2 4 0.1793 0.5832 0.0147 1
P P3 4 0.1825 0.5768 0.5093 1
P P4 4 0.4741 0.6439 0.9918 1
P P5 4 0.4766 0.6422 0.4912 1
O O6 4 0.0704 0.5326 0.9014 1
O O7 4 0.0782 0.2455 0.6321 1
O O8 4 0.0811 0.5207 0.3974 1
O O9 4 0.1077 0.6589 0.5696 1
O O10 4 0.1141 0.6667 0.0825 1
O O11 4 0.1261 0.2454 0.9188 1
O O12 4 0.2831 0.5276 0.1387 1
O O13 4 0.2852 0.5261 0.6385 1
O O14 4 0.2975 0.6474 0.9633 1
O O15 4 0.2994 0.6432 0.4597 1
O O16 4 0.4385 0.0804 0.8899 1
O O17 4 0.4407 0.0815 0.3902 1
O O18 4 0.4716 0.2493 0.9664 1
O O19 4 0.4943 0.1211 0.1378 1
O O20 4 0.4988 0.1215 0.6378 1
] | 0.04 | 0.123 | 0.0316 | 0.1087 |
MP | K2RbSb | data_[K8Rb4Sb4]
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
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6531]
_cell_length_b [8.6531]
_cell_length_c [8.6531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbSb]
_chemical_formula_sum '[K8 Rb4 Sb4]'
_cell_volume [647.9166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.688 | 0.01 | 0.2516 | 0.0152 |
MP | H8Se2N2O5 | data_[H32Se8N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0642]
_cell_length_b [7.5520]
_cell_length_c [13.5387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H8Se2N2O5]
_chemical_formula_sum '[H32 Se8 N8 O20]'
_cell_volume [722.2738]
_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 0.0158 0.0826 0.5199 1
H H1 4 0.0456 0.0989 0.8297 1
H H2 4 0.0706 0.7940 0.9931 1
H H3 4 0.0925 0.6656 0.7669 1
H H4 4 0.1004 0.0434 0.7091 1
H H5 4 0.1327 0.2527 0.7463 1
H H6 4 0.1352 0.6321 0.0761 1
H H7 4 0.2107 0.6300 0.9535 1
Se Se8 4 0.0421 0.4925 0.2742 1
Se Se9 4 0.1480 0.1748 0.0345 1
N N10 4 0.0464 0.1408 0.7556 1
N N11 4 0.0998 0.6586 0.0020 1
O O12 4 0.0405 0.6792 0.3690 1
O O13 4 0.0589 0.0237 0.9546 1
O O14 4 0.1663 0.3372 0.3362 1
O O15 4 0.1735 0.9323 0.5941 1
O O16 4 0.2043 0.5885 0.1992 1
] | 3.646 | 0.091 | 0.5951 | 0.0864 |
MP | Be(HO)2 | data_[Be4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8363]
_cell_length_b [4.8444]
_cell_length_c [5.7927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Be(HO)2]
_chemical_formula_sum '[Be4 H8 O8]'
_cell_volume [135.7159]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0753 0.3282 0.1252 1
H H1 4 0.0025 0.5867 0.7026 1
H H2 4 0.1928 0.7457 0.0592 1
O O3 4 0.0345 0.6666 0.1432 1
O O4 4 0.0895 0.7339 0.6100 1
] | 5.457 | 0.04 | 0.6951 | 0.0456 |
MP | YNbTc2 | data_[Y2Nb2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5467]
_cell_length_b [11.7806]
_cell_length_c [16.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YNbTc2]
_chemical_formula_sum '[Y2 Nb2 Tc4]'
_cell_volume [1851.5130]
_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
[
Y Y0 2 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.5000 0.5000 1
Tc Tc2 4 0.2355 0.5000 0.5000 1
] | 0.036 | 3.738 | 0.0291 | 0.8671 |
MP | NaCaAlH2OF6 | data_[Na8Ca8Al8H16O8F48]
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
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2249]
_cell_length_b [10.5478]
_cell_length_c [10.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaCaAlH2OF6]
_chemical_formula_sum '[Na8 Ca8 Al8 H16 O8 F48]'
_cell_volume [1032.4486]
_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 0.1165 0.3771 0.4920 1
Ca Ca1 4 0.0000 0.0778 0.2500 1
Ca Ca2 4 0.0000 0.3207 0.7500 1
Al Al3 8 0.2243 0.6235 0.7562 1
H H4 8 0.1107 0.1166 0.0243 1
H H5 8 0.1979 0.1141 0.9573 1
O O6 8 0.1038 0.8764 0.4224 1
F F7 8 0.0901 0.2601 0.2004 1
F F8 8 0.1049 0.4967 0.2297 1
F F9 8 0.1490 0.3932 0.0309 1
F F10 8 0.1547 0.0007 0.2048 1
F F11 8 0.1631 0.2499 0.7173 1
F F12 8 0.1965 0.8645 0.0205 1
] | 6.638 | 0.022 | 0.7448 | 0.0285 |
MP | Te4Mo2Ru | data_[Te8Mo4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1194]
_cell_length_b [7.1601]
_cell_length_c [7.1722]
_cell_angle_alpha [92.6150]
_cell_angle_beta [92.9036]
_cell_angle_gamma [93.8609]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te4Mo2Ru]
_chemical_formula_sum '[Te8 Mo4 Ru2]'
_cell_volume [363.8671]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.1241 0.7384 0.3758 1
Te Te1 1 0.2058 0.2113 0.2099 1
Te Te2 1 0.2771 0.6155 0.8772 1
Te Te3 1 0.3750 0.1168 0.7377 1
Te Te4 1 0.6208 0.8847 0.2772 1
Te Te5 1 0.7417 0.3798 0.1135 1
Te Te6 1 0.7794 0.7816 0.7872 1
Te Te7 1 0.8763 0.2643 0.6246 1
Mo Mo8 1 0.2470 0.4144 0.5431 1
Mo Mo9 1 0.4166 0.5490 0.2473 1
Mo Mo10 1 0.5441 0.2506 0.4108 1
Mo Mo11 1 0.7549 0.5852 0.4516 1
Ru Ru12 1 0.4530 0.7590 0.5888 1
Ru Ru13 1 0.5842 0.4493 0.7552 1
] | 0.25 | 0.0 | 0.1272 | 0.0 |
MP | LiMnPO4 | data_[Li32Mn32P32O128]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.8151]
_cell_length_b [10.0935]
_cell_length_c [16.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li32 Mn32 P32 O128]'
_cell_volume [2978.3171]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0225 0.3374 0.5030 1
Li Li1 4 0.0817 0.1608 0.7534 1
Li Li2 4 0.1137 0.3188 0.2521 1
Li Li3 4 0.2433 0.0564 0.5038 1
Li Li4 4 0.2721 0.4129 0.0017 1
Li Li5 4 0.3346 0.4080 0.7510 1
Li Li6 4 0.3604 0.0646 0.2525 1
Li Li7 4 0.4935 0.3085 0.5031 1
Mn Mn8 4 0.0571 0.4383 0.8790 1
Mn Mn9 4 0.0824 0.0912 0.3797 1
Mn Mn10 4 0.1438 0.0883 0.1296 1
Mn Mn11 4 0.1731 0.4437 0.6275 1
Mn Mn12 4 0.3044 0.1847 0.8784 1
Mn Mn13 4 0.3349 0.3389 0.3787 1
Mn Mn14 4 0.3932 0.1627 0.6278 1
Mn Mn15 4 0.4235 0.3090 0.1282 1
P P16 4 0.0185 0.4351 0.6896 1
P P17 4 0.1469 0.1850 0.9415 1
P P18 4 0.1756 0.3421 0.4397 1
P P19 4 0.2409 0.1574 0.6909 1
P P20 4 0.2697 0.3151 0.1890 1
P P21 4 0.3985 0.0651 0.4409 1
P P22 4 0.4236 0.4062 0.9394 1
P P23 4 0.4929 0.4066 0.6909 1
O O24 4 0.0006 0.3422 0.6148 1
O O25 4 0.0036 0.1591 0.4508 1
O O26 4 0.0264 0.1234 0.1123 1
O O27 4 0.0427 0.3469 0.7656 1
O O28 4 0.0485 0.1559 0.2620 1
O O29 4 0.0812 0.2769 0.9580 1
O O30 4 0.0842 0.4699 0.1767 1
O O31 4 0.1213 0.1002 0.8643 1
O O32 4 0.1254 0.3976 0.3622 1
O O33 4 0.1341 0.3794 0.5118 1
O O34 4 0.1594 0.0996 0.6823 1
O O35 4 0.1681 0.0866 0.0131 1
O O36 4 0.1822 0.1894 0.4311 1
O O37 4 0.1989 0.2349 0.2042 1
O O38 4 0.2165 0.2711 0.9291 1
O O39 4 0.2383 0.3100 0.7034 1
O O40 4 0.2498 0.4051 0.1130 1
O O41 4 0.2564 0.4040 0.4522 1
O O42 4 0.2763 0.1229 0.6141 1
O O43 4 0.2940 0.0968 0.7649 1
O O44 4 0.2959 0.4073 0.2626 1
O O45 4 0.3319 0.0250 0.9573 1
O O46 4 0.3350 0.2189 0.1765 1
O O47 4 0.3709 0.3510 0.8636 1
O O48 4 0.3751 0.1475 0.3622 1
O O49 4 0.3835 0.3732 0.0131 1
O O50 4 0.4119 0.3466 0.6833 1
O O51 4 0.4179 0.1659 0.5115 1
O O52 4 0.4329 0.4418 0.4296 1
O O53 4 0.4474 0.0162 0.7026 1
O O54 4 0.4684 0.0218 0.9309 1
O O55 4 0.4884 0.4415 0.2051 1
] | 3.667 | 0.737 | 0.5965 | 0.3786 |
MP | Mg3Fe(SiO4)2 | data_[Mg6Fe2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pmc2_1]
_cell_length_a [6.0981]
_cell_length_b [4.8052]
_cell_length_c [10.4254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Mg3Fe(SiO4)2]
_chemical_formula_sum '[Mg6 Fe2 Si4 O16]'
_cell_volume [305.4894]
_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 4 0.2502 0.2499 0.4999 1
Mg Mg1 2 0.0000 0.2566 0.7777 1
Fe Fe2 2 0.5000 0.2356 0.2214 1
Si Si3 2 0.0000 0.1780 0.0930 1
Si Si4 2 0.5000 0.3249 0.9047 1
O O5 4 0.2129 0.0270 0.1632 1
O O6 4 0.2808 0.4685 0.8379 1
O O7 2 0.0000 0.0285 0.9479 1
O O8 2 0.0000 0.4823 0.5918 1
O O9 2 0.5000 0.0149 0.4122 1
O O10 2 0.5000 0.4766 0.0494 1
] | 3.868 | 0.001 | 0.6095 | 0.0024 |
MP | Cr3InO8 | data_[Cr6In2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5999]
_cell_length_b [5.6521]
_cell_length_c [6.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cr3InO8]
_chemical_formula_sum '[Cr6 In2 O16]'
_cell_volume [317.5881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1432 0.5000 0.7349 1
Cr Cr1 2 0.0000 0.0000 0.5000 1
In In2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0274 0.2387 0.7319 1
O O4 4 0.2267 0.0000 0.4547 1
O O5 4 0.2478 0.0000 0.0489 1
] | 0.302 | 0.104 | 0.1454 | 0.0957 |
MP | BaSbTe3 | data_[Ba8Sb8Te24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6171]
_cell_length_b [17.3577]
_cell_length_c [18.3585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaSbTe3]
_chemical_formula_sum '[Ba8 Sb8 Te24]'
_cell_volume [1471.2797]
_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
[
Ba Ba0 4 0.2374 0.6040 0.4045 1
Ba Ba1 4 0.2417 0.4598 0.1663 1
Sb Sb2 4 0.2246 0.7812 0.8004 1
Sb Sb3 4 0.2291 0.8677 0.0291 1
Te Te4 4 0.1915 0.2117 0.8081 1
Te Te5 4 0.2128 0.7368 0.5587 1
Te Te6 4 0.2205 0.3188 0.5920 1
Te Te7 4 0.2382 0.3973 0.3684 1
Te Te8 4 0.2391 0.9330 0.7330 1
Te Te9 4 0.2479 0.9751 0.4746 1
] | 0.621 | 0.0 | 0.2359 | 0.0 |
MP | AlRhO3 | data_[Al2Rh2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1514]
_cell_length_b [3.1514]
_cell_length_c [11.8852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AlRhO3]
_chemical_formula_sum '[Al2 Rh2 O6]'
_cell_volume [102.2242]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.2500 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
O O2 4 0.3333 0.6667 0.0862 1
O O3 2 0.0000 0.0000 0.2500 1
] | 1.766 | 0.039 | 0.428 | 0.0447 |
MP | Li2CuSnO4 | data_[Li8Cu4Sn4O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8993]
_cell_length_b [6.0479]
_cell_length_c [9.2929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2CuSnO4]
_chemical_formula_sum '[Li8 Cu4 Sn4 O16]'
_cell_volume [331.5560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2500 0.2500 0.7500 1
Cu Cu2 4 0.2500 0.2500 0.2500 1
Sn Sn3 4 0.0000 0.0000 0.5000 1
O O4 8 0.0000 0.0249 0.2738 1
O O5 8 0.2443 0.2500 0.5200 1
] | 0.459 | 0.063 | 0.1938 | 0.0651 |
MP | Pr2Te4MoO14 | data_[Pr4Te8Mo2O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0845]
_cell_length_b [10.1958]
_cell_length_c [10.3288]
_cell_angle_alpha [90.0984]
_cell_angle_beta [107.2442]
_cell_angle_gamma [93.2709]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pr2Te4MoO14]
_chemical_formula_sum '[Pr4 Te8 Mo2 O28]'
_cell_volume [711.2368]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.2202 0.4650 0.2149 1
Pr Pr1 2 0.3560 0.6923 0.9140 1
Te Te2 2 0.0570 0.2109 0.9571 1
Te Te3 2 0.0753 0.1663 0.3687 1
Te Te4 2 0.2579 0.3914 0.7207 1
Te Te5 2 0.3620 0.7275 0.5418 1
Mo Mo6 2 0.4769 0.9623 0.2322 1
O O7 2 0.0249 0.7740 0.8122 1
O O8 2 0.0711 0.7229 0.5409 1
O O9 2 0.1031 0.6458 0.0489 1
O O10 2 0.1207 0.5090 0.7964 1
O O11 2 0.1311 0.2355 0.7909 1
O O12 2 0.2540 0.9997 0.2696 1
O O13 2 0.2873 0.2955 0.3997 1
O O14 2 0.2931 0.2954 0.0687 1
O O15 2 0.3063 0.6088 0.3970 1
O O16 2 0.3764 0.8846 0.7665 1
O O17 2 0.3876 0.1408 0.6393 1
O O18 2 0.4060 0.8794 0.0691 1
O O19 2 0.4148 0.6050 0.6878 1
O O20 2 0.4989 0.4168 0.8652 1
] | 3.267 | 0.0 | 0.5686 | 0.0 |
MP | ScF3 | data_[Sc4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4716]
_cell_length_b [6.9661]
_cell_length_c [4.8152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScF3]
_chemical_formula_sum '[Sc4 F12]'
_cell_volume [183.5342]
_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
[
Sc Sc0 4 0.1312 0.7500 0.5396 1
F F1 8 0.1525 0.0753 0.3191 1
F F2 4 0.0558 0.2500 0.8243 1
] | 5.72 | 0.108 | 0.707 | 0.0985 |
MP | BaMn2O8 | data_[Ba8Mn16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.4858]
_cell_length_b [12.1733]
_cell_length_c [15.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [BaMn2O8]
_chemical_formula_sum '[Ba8 Mn16 O64]'
_cell_volume [1379.5977]
_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
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Mn Mn1 16 0.0000 0.1980 0.5000 1
O O2 32 0.0503 0.2232 0.0835 1
O O3 32 0.0815 0.1280 0.7253 1
] | 1.872 | 0.076 | 0.4406 | 0.0752 |
MP | Na2Co7H16(CO2)16 | data_[Na2Co7H16C16O32]
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
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4542]
_cell_length_b [8.5530]
_cell_length_c [12.9860]
_cell_angle_alpha [90.6553]
_cell_angle_beta [95.9985]
_cell_angle_gamma [100.8429]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2Co7H16(CO2)16]
_chemical_formula_sum '[Na2 Co7 H16 C16 O32]'
_cell_volume [916.7273]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2695 0.2258 0.9119 1
Co Co1 2 0.0691 0.9656 0.2577 1
Co Co2 2 0.2319 0.3560 0.1637 1
Co Co3 2 0.3839 0.7270 0.2351 1
Co Co4 1 0.0000 0.0000 0.5000 1
H H5 2 0.0862 0.5048 0.8259 1
H H6 2 0.1801 0.8742 0.9905 1
H H7 2 0.2110 0.4106 0.3861 1
H H8 2 0.2687 0.7875 0.5242 1
H H9 2 0.3538 0.0884 0.5969 1
H H10 2 0.3606 0.4606 0.6526 1
H H11 2 0.3729 0.6439 0.9288 1
H H12 2 0.4897 0.0237 0.1273 1
C C13 2 0.0098 0.6000 0.1964 1
C C14 2 0.0774 0.8617 0.9287 1
C C15 2 0.1583 0.2824 0.3814 1
C C16 2 0.2586 0.8118 0.4405 1
C C17 2 0.2869 0.0928 0.6652 1
C C18 2 0.3608 0.6082 0.0097 1
C C19 2 0.3721 0.0486 0.1451 1
C C20 2 0.4428 0.5567 0.7009 1
O O21 2 0.0128 0.2744 0.0808 1
O O22 2 0.0337 0.2687 0.7907 1
O O23 2 0.0655 0.9856 0.8778 1
O O24 2 0.1106 0.2201 0.4623 1
O O25 2 0.1355 0.0334 0.6519 1
O O26 2 0.1527 0.2131 0.2921 1
O O27 2 0.1543 0.5745 0.2063 1
O O28 2 0.1577 0.9006 0.4087 1
O O29 2 0.2943 0.9482 0.2033 1
O O30 2 0.2948 0.4654 0.0229 1
O O31 2 0.3251 0.1673 0.1050 1
O O32 2 0.3470 0.7502 0.3864 1
O O33 2 0.3649 0.1558 0.7486 1
O O34 2 0.4146 0.6926 0.7042 1
O O35 2 0.4177 0.7169 0.0788 1
O O36 2 0.4331 0.4920 0.2490 1
] | 2.644 | 0.122 | 0.5185 | 0.108 |
MP | SiB11H10C4F11 | data_[Si4B44H40C16F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3743]
_cell_length_b [7.8621]
_cell_length_c [18.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiB11H10C4F11]
_chemical_formula_sum '[Si4 B44 H40 C16 F44]'
_cell_volume [1746.9484]
_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 0.2735 0.7041 0.5639 1
B B1 4 0.1212 0.0153 0.3891 1
B B2 4 0.1242 0.2324 0.3590 1
B B3 4 0.1824 0.6153 0.8282 1
B B4 4 0.1863 0.2391 0.2806 1
B B5 4 0.2225 0.0245 0.2619 1
B B6 4 0.2253 0.1583 0.4387 1
B B7 4 0.2618 0.5557 0.9181 1
B B8 4 0.2657 0.2019 0.8710 1
B B9 4 0.3257 0.5531 0.8397 1
B B10 4 0.3274 0.1682 0.3099 1
B B11 4 0.3513 0.1178 0.4078 1
H H12 4 0.0265 0.0500 0.2596 1
H H13 4 0.0801 0.7293 0.4883 1
H H14 4 0.0915 0.5857 0.5636 1
H H15 4 0.1352 0.5206 0.4829 1
H H16 4 0.2183 0.5257 0.1147 1
H H17 4 0.2991 0.6595 0.1847 1
H H18 4 0.3660 0.5397 0.1270 1
H H19 4 0.3694 0.0575 0.0397 1
H H20 4 0.3981 0.0065 0.1360 1
H H21 4 0.4668 0.6065 0.5771 1
C C22 4 0.1088 0.0665 0.2971 1
C C23 4 0.1319 0.6283 0.5199 1
C C24 4 0.2902 0.6118 0.1277 1
C C25 4 0.3877 0.5473 0.5798 1
F F26 4 0.0313 0.5413 0.9130 1
F F27 4 0.0361 0.1625 0.8597 1
F F28 4 0.1375 0.7288 0.3064 1
F F29 4 0.1429 0.1533 0.7230 1
F F30 4 0.2090 0.5278 0.6895 1
F F31 4 0.2270 0.2118 0.5099 1
F F32 4 0.3003 0.0381 0.8900 1
F F33 4 0.3012 0.6811 0.9759 1
F F34 4 0.4073 0.6653 0.8326 1
F F35 4 0.4107 0.2274 0.2791 1
F F36 4 0.4541 0.1410 0.4553 1
] | 3.469 | 0.1 | 0.583 | 0.0929 |
MP | H13ClO6 | data_[H52Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3838]
_cell_length_b [6.5349]
_cell_length_c [18.0471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H13ClO6]
_chemical_formula_sum '[H52 Cl4 O24]'
_cell_volume [752.8796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0369 0.6816 0.5821 1
H H1 8 0.1010 0.5179 0.7056 1
H H2 8 0.2273 0.5327 0.5890 1
H H3 8 0.3176 0.6494 0.1296 1
H H4 8 0.3771 0.0584 0.5894 1
H H5 8 0.3981 0.0933 0.7023 1
H H6 4 0.2753 0.2120 0.2500 1
Cl Cl7 4 0.2278 0.2500 0.0000 1
O O8 8 0.1518 0.6411 0.6159 1
O O9 8 0.4114 0.5269 0.1327 1
O O10 4 0.0950 0.0713 0.2500 1
O O11 4 0.4008 0.1837 0.7500 1
] | 4.935 | 0.015 | 0.6699 | 0.021 |
MP | K5P2Au | data_[K10P4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7062]
_cell_length_b [5.7062]
_cell_length_c [18.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K5P2Au]
_chemical_formula_sum '[K10 P4 Au2]'
_cell_volume [533.0910]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.1440 1
K K1 4 0.3333 0.6667 0.5480 1
K K2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.1224 1
Au Au4 2 0.3333 0.6667 0.2500 1
] | 0.482 | 0.0 | 0.2001 | 0.0 |
MP | Li2TiMn2NiO8 | data_[Li4Ti2Mn4Ni2O16]
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
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2040]
_cell_length_b [5.8548]
_cell_length_c [5.9498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2TiMn2NiO8]
_chemical_formula_sum '[Li4 Ti2 Mn4 Ni2 O16]'
_cell_volume [292.7171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1158 0.0000 0.3586 1
Ti Ti1 2 0.0000 0.5000 0.0000 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
Ni Ni3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0206 0.2690 0.7833 1
O O5 4 0.2408 0.5000 0.2139 1
O O6 4 0.2453 0.5000 0.7823 1
] | 0.769 | 0.026 | 0.2694 | 0.0325 |
MP | Rb2Si2O5 | data_[Rb16Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4220]
_cell_length_b [8.5470]
_cell_length_c [14.8981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Si2O5]
_chemical_formula_sum '[Rb16 Si16 O40]'
_cell_volume [1327.0629]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0788 0.3700 0.5974 1
Rb Rb1 8 0.1697 0.1098 0.0856 1
Si Si2 8 0.1235 0.3152 0.3142 1
Si Si3 8 0.1309 0.0703 0.8069 1
O O4 8 0.1141 0.3850 0.4127 1
O O5 8 0.1339 0.1227 0.3100 1
O O6 8 0.1378 0.1505 0.9029 1
O O7 8 0.2486 0.1193 0.7388 1
O O8 4 0.0000 0.1215 0.7500 1
O O9 4 0.0000 0.3670 0.2500 1
] | 4.04 | 0.0 | 0.6202 | 0.0 |
MP | NaUO3 | data_[Na4U4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9632]
_cell_length_b [8.3465]
_cell_length_c [5.8245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaUO3]
_chemical_formula_sum '[Na4 U4 O12]'
_cell_volume [289.8965]
_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 0.0299 0.2500 0.9934 1
U U1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2033 0.5492 0.2009 1
O O3 4 0.0304 0.7500 0.5943 1
] | 0.431 | 0.0 | 0.1858 | 0.0 |
MP | Li4VO3F2 | data_[Li8V2O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1617]
_cell_length_b [5.1639]
_cell_length_c [7.6631]
_cell_angle_alpha [104.3585]
_cell_angle_beta [108.1629]
_cell_angle_gamma [99.4177]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4VO3F2]
_chemical_formula_sum '[Li8 V2 O6 F4]'
_cell_volume [181.4609]
_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 0.0828 0.4927 0.6892 1
Li Li1 1 0.3068 0.0107 0.5927 1
Li Li2 1 0.3263 0.5307 0.1035 1
Li Li3 1 0.4971 0.9862 0.0103 1
Li Li4 1 0.5120 0.4641 0.5105 1
Li Li5 1 0.7122 0.9976 0.4048 1
Li Li6 1 0.7274 0.4920 0.9137 1
Li Li7 1 0.8916 0.5059 0.3022 1
V V8 1 0.0536 0.0008 0.1921 1
V V9 1 0.8900 0.9992 0.7833 1
O O10 1 0.1025 0.7903 0.9660 1
O O11 1 0.1093 0.2360 0.4273 1
O O12 1 0.7134 0.2314 0.6649 1
O O13 1 0.7156 0.7586 0.1524 1
O O14 1 0.8918 0.2170 0.0361 1
O O15 1 0.9067 0.7604 0.5771 1
F F16 1 0.2782 0.2514 0.8440 1
F F17 1 0.2838 0.7597 0.3389 1
F F18 1 0.4928 0.2607 0.2491 1
F F19 1 0.5062 0.7547 0.7421 1
] | 1.633 | 0.088 | 0.4114 | 0.0842 |
MP | Na2ZnPO12 | data_[Na8Zn4P4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6820]
_cell_length_b [21.3102]
_cell_length_c [6.5477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZnPO12]
_chemical_formula_sum '[Na8 Zn4 P4 O48]'
_cell_volume [1061.9338]
_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 0.1723 0.6936 0.7165 1
Na Na1 4 0.1998 0.5217 0.9072 1
Zn Zn2 4 0.1613 0.2434 0.3227 1
P P3 4 0.1749 0.1346 0.5892 1
O O4 4 0.0005 0.5868 0.4300 1
O O5 4 0.0144 0.2402 0.0513 1
O O6 4 0.0270 0.6509 0.9710 1
O O7 4 0.0909 0.5445 0.3683 1
O O8 4 0.1884 0.0635 0.5968 1
O O9 4 0.2458 0.1682 0.7959 1
O O10 4 0.2755 0.1650 0.4195 1
O O11 4 0.2993 0.5973 0.7023 1
O O12 4 0.3719 0.6899 0.2728 1
O O13 4 0.4638 0.7366 0.3217 1
O O14 4 0.4722 0.0625 0.1290 1
O O15 4 0.4834 0.5444 0.1926 1
] | 0.052 | 0.414 | 0.0389 | 0.2608 |
MP | NaLiSi2H4O7 | data_[Na4Li4Si8H16O28]
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
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5648]
_cell_length_b [8.4190]
_cell_length_c [5.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaLiSi2H4O7]
_chemical_formula_sum '[Na4 Li4 Si8 H16 O28]'
_cell_volume [624.2525]
_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 0.1461 0.7500 1
Li Li1 4 0.0000 0.4902 0.2500 1
Si Si2 8 0.1867 0.4028 0.0536 1
H H3 8 0.0832 0.1953 0.2701 1
H H4 8 0.1518 0.1005 0.4751 1
O O5 8 0.0772 0.3708 0.0116 1
O O6 8 0.0866 0.1088 0.4009 1
O O7 8 0.2207 0.4546 0.3624 1
O O8 4 0.2500 0.2500 0.0000 1
] | 4.87 | 0.012 | 0.6665 | 0.0176 |
MP | LiFe2O3F | data_[Li8Fe16O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.5278]
_cell_length_b [8.4995]
_cell_length_c [5.9907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFe2O3F]
_chemical_formula_sum '[Li8 Fe16 O24 F8]'
_cell_volume [620.1516]
_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 0.1335 0.1297 0.8935 1
Li Li1 4 0.3686 0.3803 0.1014 1
Fe Fe2 4 0.0065 0.2281 0.2714 1
Fe Fe3 4 0.1271 0.4976 0.1371 1
Fe Fe4 4 0.2432 0.2531 0.5047 1
Fe Fe5 4 0.3726 0.0144 0.8643 1
O O6 4 0.1219 0.2624 0.6097 1
O O7 4 0.1231 0.2623 0.1550 1
O O8 4 0.2344 0.4903 0.4908 1
O O9 4 0.2677 0.0156 0.5079 1
O O10 4 0.3751 0.2451 0.8418 1
O O11 4 0.4956 0.0179 0.7417 1
F F12 4 0.0020 0.0009 0.2469 1
F F13 4 0.3787 0.2491 0.3838 1
] | 1.631 | 0.104 | 0.4111 | 0.0957 |
MP | Sr5V3H6(O3F8)2 | data_[Sr20V12H24O24F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4000]
_cell_length_b [8.3067]
_cell_length_c [20.2631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr5V3H6(O3F8)2]
_chemical_formula_sum '[Sr20 V12 H24 O24 F64]'
_cell_volume [1837.0707]
_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 0.0052 0.5845 0.6454 1
Sr Sr1 4 0.2389 0.0865 0.4796 1
Sr Sr2 4 0.3357 0.6657 0.1716 1
Sr Sr3 4 0.3438 0.1543 0.1753 1
Sr Sr4 4 0.3503 0.0864 0.8540 1
V V5 4 0.0728 0.0837 0.6574 1
V V6 4 0.2610 0.5789 0.5227 1
V V7 4 0.3993 0.5829 0.8268 1
H H8 4 0.0121 0.2147 0.0070 1
H H9 4 0.0473 0.6481 0.0435 1
H H10 4 0.1251 0.6520 0.2820 1
H H11 4 0.1712 0.7144 0.3580 1
H H12 4 0.4877 0.6506 0.0378 1
H H13 4 0.4898 0.2057 0.0040 1
O O14 4 0.0225 0.2219 0.4683 1
O O15 4 0.0640 0.5760 0.9005 1
O O16 4 0.1225 0.5748 0.4658 1
O O17 4 0.1593 0.6168 0.3300 1
O O18 4 0.3332 0.5776 0.8895 1
O O19 4 0.4460 0.2120 0.4713 1
F F20 4 0.0249 0.1252 0.7392 1
F F21 4 0.1049 0.6451 0.1854 1
F F22 4 0.1124 0.1876 0.1499 1
F F23 4 0.1691 0.0246 0.5919 1
F F24 4 0.1895 0.2259 0.8838 1
F F25 4 0.2015 0.6047 0.6062 1
F F26 4 0.2593 0.5774 0.7437 1
F F27 4 0.2600 0.0935 0.7229 1
F F28 4 0.2757 0.1527 0.0455 1
F F29 4 0.2982 0.6886 0.0335 1
F F30 4 0.3682 0.5613 0.4640 1
F F31 4 0.4161 0.6830 0.3105 1
F F32 4 0.4212 0.5758 0.6072 1
F F33 4 0.4217 0.1515 0.3128 1
F F34 4 0.4252 0.0828 0.6188 1
F F35 4 0.4859 0.5823 0.7473 1
] | 2.917 | 0.02 | 0.5416 | 0.0264 |
MP | Ti3Nb2V3O16 | data_[Ti3Nb2V3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9926]
_cell_length_b [6.0073]
_cell_length_c [9.4193]
_cell_angle_alpha [90.1830]
_cell_angle_beta [90.1670]
_cell_angle_gamma [119.3278]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Nb2V3O16]
_chemical_formula_sum '[Ti3 Nb2 V3 O16]'
_cell_volume [295.6245]
_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
[
Ti Ti0 1 0.1749 0.8314 0.7809 1
Ti Ti1 1 0.1756 0.3438 0.7807 1
Ti Ti2 1 0.3446 0.1746 0.2776 1
Nb Nb3 1 0.3410 0.6698 0.5006 1
Nb Nb4 1 0.6730 0.3403 0.0009 1
V V5 1 0.6623 0.8322 0.7911 1
V V6 1 0.8307 0.1738 0.2855 1
V V7 1 0.8378 0.6649 0.2907 1
O O8 1 0.0006 0.0153 0.1976 1
O O9 1 0.0057 0.0039 0.6971 1
O O10 1 0.0416 0.5223 0.6658 1
O O11 1 0.1737 0.3458 0.4012 1
O O12 1 0.1747 0.8310 0.3992 1
O O13 1 0.3179 0.6588 0.8946 1
O O14 1 0.3432 0.1711 0.9013 1
O O15 1 0.4657 0.9506 0.6630 1
O O16 1 0.4675 0.5143 0.6636 1
O O17 1 0.5148 0.4696 0.1653 1
O O18 1 0.5210 0.0432 0.1656 1
O O19 1 0.6616 0.8284 0.4021 1
O O20 1 0.6631 0.3133 0.3941 1
O O21 1 0.8292 0.1737 0.9004 1
O O22 1 0.8308 0.6585 0.9016 1
O O23 1 0.9490 0.4690 0.1638 1
] | 1.141 | 0.097 | 0.3394 | 0.0907 |
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