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 | Ba2PAu | data_[Ba4P2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.0805]
_cell_length_b [13.2417]
_cell_length_c [18.7059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2PAu]
_chemical_formula_sum '[Ba4 P2 Au2]'
_cell_volume [2992.2985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2306 0.0000 0.0000 1
P P1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.847 | 1.275 | 0.2856 | 0.5205 |
MP | CsK2AsBr6 | data_[Cs4K8As4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0425]
_cell_length_b [12.0425]
_cell_length_c [12.0425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2AsBr6]
_chemical_formula_sum '[Cs4 K8 As4 Br24]'
_cell_volume [1746.4321]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
As As2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2211 1
] | 2.923 | 0.115 | 0.5421 | 0.1033 |
MP | TlP5 | data_[Tl4P20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.5212]
_cell_length_b [7.2636]
_cell_length_c [12.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TlP5]
_chemical_formula_sum '[Tl4 P20]'
_cell_volume [587.1605]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.2248 0.0011 1
Tl Tl1 2 0.5000 0.0314 0.3399 1
P P2 4 0.2493 0.2285 0.6104 1
P P3 4 0.2541 0.4113 0.7596 1
P P4 2 0.0000 0.1877 0.3624 1
P P5 2 0.0000 0.3570 0.5099 1
P P6 2 0.0000 0.3873 0.2304 1
P P7 2 0.5000 0.3476 0.5113 1
P P8 2 0.5000 0.3574 0.0419 1
P P9 2 0.5000 0.3901 0.2148 1
] | 1.185 | 0.0 | 0.3466 | 0.0 |
MP | Ca(BO3)2 | data_[Ca8B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8969]
_cell_length_b [12.5268]
_cell_length_c [11.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(BO3)2]
_chemical_formula_sum '[Ca8 B16 O48]'
_cell_volume [849.4612]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0738 0.2421 0.2606 1
Ca Ca1 4 0.4115 0.0935 0.6407 1
B B2 4 0.0775 0.5138 0.8390 1
B B3 4 0.1822 0.6961 0.5817 1
B B4 4 0.3514 0.6529 0.0158 1
B B5 4 0.4655 0.6665 0.2657 1
O O6 4 0.0312 0.1599 0.9398 1
O O7 4 0.0350 0.0446 0.2162 1
O O8 4 0.0844 0.0856 0.4098 1
O O9 4 0.1215 0.0743 0.6994 1
O O10 4 0.1820 0.7359 0.9796 1
O O11 4 0.2841 0.5742 0.9070 1
O O12 4 0.2844 0.7474 0.7232 1
O O13 4 0.3157 0.6004 0.6199 1
O O14 4 0.3259 0.2236 0.1715 1
O O15 4 0.4208 0.5992 0.1485 1
O O16 4 0.4308 0.1984 0.4519 1
O O17 4 0.4516 0.6082 0.3702 1
] | 0.151 | 0.345 | 0.0879 | 0.2302 |
MP | GaAsO6 | data_[Ga8As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.7958]
_cell_length_b [10.0435]
_cell_length_c [10.1513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [GaAsO6]
_chemical_formula_sum '[Ga8 As8 O48]'
_cell_volume [896.7701]
_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 8 0.1428 0.6836 0.1278 1
As As1 8 0.0404 0.1341 0.6592 1
O O2 8 0.0068 0.5338 0.1670 1
O O3 8 0.0271 0.2074 0.8110 1
O O4 8 0.0970 0.7063 0.9401 1
O O5 8 0.1921 0.0519 0.0576 1
O O6 8 0.2237 0.1570 0.6027 1
O O7 8 0.2406 0.6473 0.3058 1
] | 0.315 | 0.493 | 0.1498 | 0.293 |
MP | CsTeAu | data_[Cs2Te2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.3503]
_cell_length_b [5.5354]
_cell_length_c [7.3279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CsTeAu]
_chemical_formula_sum '[Cs2 Te2 Au2]'
_cell_volume [257.5849]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2500 0.5000 0.7110 1
Te Te1 2 0.2500 0.0000 0.2882 1
Au Au2 2 0.0000 0.0000 0.0000 1
] | 1.298 | 0.001 | 0.3644 | 0.0024 |
MP | NbH8N2O2F5 | data_[Nb4H32N8O8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4531]
_cell_length_b [9.0833]
_cell_length_c [7.7426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbH8N2O2F5]
_chemical_formula_sum '[Nb4 H32 N8 O8 F20]'
_cell_volume [664.8153]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1365 0.7500 0.9749 1
H H1 8 0.0248 0.0602 0.3297 1
H H2 8 0.0895 0.0804 0.6208 1
H H3 8 0.1199 0.5965 0.5420 1
H H4 4 0.1902 0.2500 0.0626 1
H H5 4 0.2392 0.2500 0.8679 1
N N6 8 0.0416 0.5175 0.5755 1
O O7 4 0.0143 0.2500 0.1642 1
O O8 4 0.2241 0.7500 0.4873 1
F F9 8 0.0776 0.6012 0.1429 1
F F10 8 0.2456 0.5969 0.8506 1
F F11 4 0.1646 0.2500 0.6376 1
] | 4.596 | 0.059 | 0.6521 | 0.0618 |
MP | NdTe2BrO5 | data_[Nd4Te8Br4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.4498]
_cell_length_b [5.4498]
_cell_length_c [19.0110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NdTe2BrO5]
_chemical_formula_sum '[Nd4 Te8 Br4 O20]'
_cell_volume [564.6395]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.5000 0.2500 1
Te Te1 4 0.0000 0.0000 0.1285 1
Te Te2 4 0.0000 0.0000 0.3936 1
Br Br3 4 0.0000 0.5000 0.0000 1
O O4 16 0.2335 0.2335 0.3420 1
O O5 4 0.0000 0.0000 0.2307 1
] | 1.969 | 0.014 | 0.4517 | 0.0199 |
MP | Rb4HfS4O17 | data_[Rb16Hf4S16O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.8258]
_cell_length_b [12.7257]
_cell_length_c [15.2544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb4HfS4O17]
_chemical_formula_sum '[Rb16 Hf4 S16 O68]'
_cell_volume [1907.4166]
_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 0.0029 0.0299 0.7353 1
Rb Rb1 4 0.1005 0.7387 0.2069 1
Rb Rb2 4 0.1889 0.9836 0.4257 1
Rb Rb3 4 0.1916 0.4521 0.4564 1
Hf Hf4 4 0.2490 0.7568 0.6237 1
S S5 4 0.0982 0.2722 0.9128 1
S S6 4 0.1590 0.0321 0.1494 1
S S7 4 0.1637 0.4522 0.1646 1
S S8 4 0.1662 0.7788 0.8486 1
O O9 4 0.0515 0.7530 0.5681 1
O O10 4 0.0861 0.3474 0.1686 1
O O11 4 0.0872 0.1377 0.1650 1
O O12 4 0.0881 0.9682 0.0849 1
O O13 4 0.0941 0.8778 0.8625 1
O O14 4 0.0942 0.6875 0.8855 1
O O15 4 0.0955 0.5272 0.1070 1
O O16 4 0.1220 0.3826 0.8936 1
O O17 4 0.1462 0.1995 0.8451 1
O O18 4 0.1707 0.2436 0.9983 1
O O19 4 0.1732 0.7607 0.7476 1
O O20 4 0.1846 0.9767 0.2316 1
O O21 4 0.1848 0.2332 0.5562 1
O O22 4 0.1896 0.2169 0.3792 1
O O23 4 0.1907 0.4944 0.2519 1
O O24 4 0.2037 0.5876 0.6218 1
O O25 4 0.2061 0.9253 0.6113 1
] | 0.36 | 0.062 | 0.1643 | 0.0643 |
MP | KBF4 | data_[K1B1F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0919]
_cell_length_b [5.1347]
_cell_length_c [5.2981]
_cell_angle_alpha [96.9594]
_cell_angle_beta [115.9880]
_cell_angle_gamma [114.1469]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBF4]
_chemical_formula_sum '[K1 B1 F4]'
_cell_volume [105.7243]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.9838 0.5452 0.4128 1
B B1 1 0.4690 0.8210 0.1501 1
F F2 1 0.2394 0.9146 0.1379 1
F F3 1 0.3040 0.4971 0.0574 1
F F4 1 0.5815 0.9206 0.9575 1
F F5 1 0.7583 0.9555 0.4523 1
] | 7.317 | 0.074 | 0.7696 | 0.0737 |
MP | K17Fe5O16 | data_[K34Fe10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.7925]
_cell_length_b [36.6390]
_cell_length_c [6.7866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K17Fe5O16]
_chemical_formula_sum '[K34 Fe10 O32]'
_cell_volume [1471.8256]
_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 0.0009 0.0845 0.8796 1
K K1 4 0.0033 0.1691 0.6074 1
K K2 4 0.0438 0.4534 0.0004 1
K K3 4 0.0469 0.3606 0.0179 1
K K4 4 0.0587 0.2670 0.0108 1
K K5 4 0.4473 0.2258 0.4578 1
K K6 4 0.4563 0.1375 0.4737 1
K K7 4 0.4586 0.9541 0.4579 1
K K8 2 0.0024 0.0000 0.5828 1
Fe Fe9 4 0.0009 0.0896 0.3889 1
Fe Fe10 4 0.0014 0.1794 0.0853 1
Fe Fe11 2 0.0011 0.0000 0.0746 1
O O12 4 0.0009 0.0430 0.2447 1
O O13 4 0.0030 0.1286 0.1959 1
O O14 4 0.0031 0.2133 0.2996 1
O O15 4 0.2316 0.3142 0.8033 1
O O16 4 0.2335 0.4071 0.4087 1
O O17 4 0.2672 0.9071 0.6735 1
O O18 4 0.2702 0.1866 0.0665 1
O O19 2 0.2343 0.5000 0.7902 1
O O20 2 0.2702 0.0000 0.0570 1
] | 2.134 | 0.0 | 0.4696 | 0.0 |
MP | Sr3Li4Nb6O20 | data_[Sr3Li4Nb6O20]
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 [P1]
_cell_length_a [5.6654]
_cell_length_b [5.6654]
_cell_length_c [13.5851]
_cell_angle_alpha [90.0799]
_cell_angle_beta [101.9350]
_cell_angle_gamma [90.0755]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr3Li4Nb6O20]
_chemical_formula_sum '[Sr3 Li4 Nb6 O20]'
_cell_volume [426.6139]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0790 0.4990 0.1560 1
Sr Sr1 1 0.4129 0.0020 0.8305 1
Sr Sr2 1 0.5770 0.0008 0.1556 1
Li Li3 1 0.0025 0.2494 0.5040 1
Li Li4 1 0.0029 0.7504 0.5044 1
Li Li5 1 0.5012 0.7506 0.5040 1
Li Li6 1 0.5016 0.2493 0.5044 1
Nb Nb7 1 0.1564 0.0005 0.3141 1
Nb Nb8 1 0.3415 0.5007 0.6843 1
Nb Nb9 1 0.5013 0.4975 0.9937 1
Nb Nb10 1 0.6566 0.5006 0.3143 1
Nb Nb11 1 0.8413 0.0004 0.6843 1
Nb Nb12 1 0.9993 0.9955 0.9937 1
O O13 1 0.0803 0.9980 0.1526 1
O O14 1 0.1053 0.7563 0.6970 1
O O15 1 0.1057 0.2429 0.6976 1
O O16 1 0.2286 0.9997 0.4568 1
O O17 1 0.2542 0.2497 0.0073 1
O O18 1 0.2710 0.4996 0.5417 1
O O19 1 0.2845 0.7669 0.0060 1
O O20 1 0.3993 0.7485 0.2983 1
O O21 1 0.4002 0.2492 0.2985 1
O O22 1 0.4284 0.4981 0.8511 1
O O23 1 0.5788 0.4964 0.1526 1
O O24 1 0.5915 0.7570 0.6974 1
O O25 1 0.5919 0.2429 0.6970 1
O O26 1 0.7288 0.4999 0.4570 1
O O27 1 0.7365 0.2189 0.0060 1
O O28 1 0.7712 0.9997 0.5417 1
O O29 1 0.7819 0.7228 0.0088 1
O O30 1 0.8994 0.7498 0.2981 1
O O31 1 0.9007 0.2499 0.2983 1
O O32 1 0.9274 0.9971 0.8511 1
] | 1.452 | 0.031 | 0.387 | 0.0374 |
MP | Ba5(SiN3)2 | data_[Ba20Si8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.2260]
_cell_length_b [10.5372]
_cell_length_c [15.5174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba5(SiN3)2]
_chemical_formula_sum '[Ba20 Si8 N24]'
_cell_volume [1018.0092]
_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 0.0740 0.5261 0.5996 1
Ba Ba1 4 0.0774 0.7931 0.4348 1
Ba Ba2 4 0.0920 0.1342 0.5093 1
Ba Ba3 4 0.1569 0.4628 0.3184 1
Ba Ba4 4 0.1694 0.2412 0.7312 1
Si Si5 4 0.1909 0.8797 0.6471 1
Si Si6 4 0.1920 0.1353 0.3053 1
N N7 4 0.0482 0.5738 0.1507 1
N N8 4 0.0541 0.3193 0.8928 1
N N9 4 0.1455 0.9788 0.7428 1
N N10 4 0.1479 0.0578 0.0636 1
N N11 4 0.1483 0.7905 0.8852 1
N N12 4 0.1564 0.2352 0.2122 1
] | 1.516 | 0.015 | 0.3958 | 0.021 |
MP | B8P2H39RhC13 | data_[B32P8H156Rh4C52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.6238]
_cell_length_b [10.2857]
_cell_length_c [17.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B8P2H39RhC13]
_chemical_formula_sum '[B32 P8 H156 Rh4 C52]'
_cell_volume [2584.3071]
_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
[
B B0 4 0.1105 0.2119 0.1551 1
B B1 4 0.1320 0.0389 0.1646 1
B B2 4 0.1805 0.2133 0.0810 1
B B3 4 0.1924 0.0402 0.1012 1
B B4 4 0.1969 0.1464 0.2548 1
B B5 4 0.2552 0.0298 0.2195 1
B B6 4 0.2867 0.1478 0.1605 1
B B7 4 0.3088 0.1711 0.2703 1
P P8 4 0.2101 0.0270 0.8001 1
P P9 4 0.3220 0.0240 0.6609 1
H H10 4 0.0187 0.0060 0.6383 1
H H11 4 0.0338 0.6396 0.1991 1
H H12 4 0.0340 0.1075 0.0138 1
H H13 4 0.0436 0.2312 0.6461 1
H H14 4 0.0492 0.0244 0.3099 1
H H15 4 0.0743 0.1372 0.7806 1
H H16 4 0.0848 0.5468 0.6676 1
H H17 4 0.0925 0.5092 0.3405 1
H H18 4 0.1277 0.5830 0.0836 1
H H19 4 0.1370 0.7252 0.0303 1
H H20 4 0.1404 0.7220 0.3563 1
H H21 4 0.1522 0.5693 0.9954 1
H H22 4 0.1668 0.2291 0.5156 1
H H23 4 0.1901 0.1430 0.3207 1
H H24 4 0.1916 0.6903 0.2415 1
H H25 4 0.1931 0.5443 0.5541 1
H H26 4 0.2296 0.6697 0.8713 1
H H27 4 0.2496 0.0305 0.9537 1
H H28 4 0.2548 0.6932 0.4417 1
H H29 4 0.2605 0.1853 0.9159 1
H H30 4 0.2725 0.0812 0.5108 1
H H31 4 0.2814 0.6957 0.1775 1
H H32 4 0.2959 0.5675 0.7567 1
H H33 4 0.3053 0.6626 0.3255 1
H H34 4 0.3067 0.6836 0.0903 1
H H35 4 0.3533 0.1460 0.1505 1
H H36 4 0.3621 0.1831 0.5833 1
H H37 4 0.3808 0.1858 0.3375 1
H H38 4 0.3922 0.6016 0.0424 1
H H39 4 0.3994 0.5417 0.4622 1
H H40 4 0.4074 0.0387 0.4921 1
H H41 4 0.4090 0.1116 0.9198 1
H H42 4 0.4163 0.1011 0.0253 1
H H43 4 0.4283 0.5681 0.6609 1
H H44 4 0.4302 0.5649 0.3025 1
H H45 4 0.4672 0.5903 0.2238 1
H H46 4 0.4762 0.1729 0.8143 1
H H47 4 0.4806 0.0108 0.6069 1
H H48 4 0.4867 0.6472 0.7646 1
Rh Rh49 4 0.2382 0.1676 0.7038 1
C C50 4 0.0200 0.5349 0.1975 1
C C51 4 0.0912 0.0337 0.7817 1
C C52 4 0.0990 0.1220 0.0745 1
C C53 4 0.1658 0.6278 0.0536 1
C C54 4 0.2131 0.7272 0.3733 1
C C55 4 0.2327 0.6504 0.3085 1
C C56 4 0.2689 0.6363 0.1199 1
C C57 4 0.2771 0.0818 0.9159 1
C C58 4 0.3412 0.0806 0.5700 1
C C59 4 0.3811 0.0618 0.9576 1
C C60 4 0.4092 0.0024 0.5528 1
C C61 4 0.4387 0.5171 0.2501 1
C C62 4 0.4966 0.5997 0.7131 1
] | 2.283 | 0.096 | 0.4848 | 0.09 |
MP | TiSnO4 | data_[Ti2Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.7016]
_cell_length_b [6.7245]
_cell_length_c [3.1021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TiSnO4]
_chemical_formula_sum '[Ti2 Sn2 O8]'
_cell_volume [139.7978]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.3140 0.0000 1
O O3 4 0.2034 0.0000 0.5000 1
] | 1.578 | 0.04 | 0.4042 | 0.0456 |
MP | Re2MoSe4 | data_[Re4Mo2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7337]
_cell_length_b [6.7335]
_cell_length_c [6.7359]
_cell_angle_alpha [93.3970]
_cell_angle_beta [93.6165]
_cell_angle_gamma [93.5604]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Re2MoSe4]
_chemical_formula_sum '[Re4 Mo2 Se8]'
_cell_volume [303.6046]
_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
[
Re Re0 1 0.4534 0.5863 0.7646 1
Re Re1 1 0.5461 0.4141 0.2370 1
Re Re2 1 0.5846 0.7639 0.4532 1
Re Re3 1 0.7637 0.4544 0.5862 1
Mo Mo4 1 0.2344 0.5448 0.4135 1
Mo Mo5 1 0.4130 0.2352 0.5474 1
Se Se6 1 0.1254 0.3707 0.7362 1
Se Se7 1 0.2151 0.2120 0.2095 1
Se Se8 1 0.2700 0.8721 0.6298 1
Se Se9 1 0.3715 0.7325 0.1252 1
Se Se10 1 0.6305 0.2700 0.8755 1
Se Se11 1 0.7367 0.1279 0.3685 1
Se Se12 1 0.7859 0.7863 0.7854 1
Se Se13 1 0.8697 0.6299 0.2680 1
] | 1.056 | 0.0 | 0.3249 | 0.0 |
MP | Li7Mn4CoO12 | data_[Li14Mn8Co2O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1252]
_cell_length_b [8.7222]
_cell_length_c [10.2345]
_cell_angle_alpha [73.2518]
_cell_angle_beta [81.5072]
_cell_angle_gamma [89.9485]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li14 Mn8 Co2 O24]'
_cell_volume [432.8859]
_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 0.2427 0.9208 0.2365 1
Li Li1 2 0.2441 0.2391 0.7621 1
Li Li2 2 0.2458 0.9181 0.7551 1
Li Li3 2 0.2493 0.5860 0.2404 1
Li Li4 2 0.2521 0.5823 0.7593 1
Li Li5 2 0.2559 0.2497 0.2422 1
Li Li6 1 0.0000 0.0000 0.0000 1
Li Li7 1 0.0000 0.0000 0.5000 1
Mn Mn8 2 0.0002 0.3296 0.5000 1
Mn Mn9 2 0.0010 0.3304 0.0006 1
Mn Mn10 2 0.4986 0.8362 0.4998 1
Mn Mn11 2 0.4993 0.8341 0.9999 1
Co Co12 1 0.5000 0.5000 0.0000 1
Co Co13 1 0.5000 0.5000 0.5000 1
O O14 2 0.1097 0.4633 0.6098 1
O O15 2 0.1110 0.4609 0.1143 1
O O16 2 0.1437 0.7898 0.1100 1
O O17 2 0.1455 0.1351 0.1126 1
O O18 2 0.1488 0.7845 0.6098 1
O O19 2 0.1494 0.1418 0.6117 1
O O20 2 0.3499 0.7152 0.3912 1
O O21 2 0.3526 0.3588 0.3899 1
O O22 2 0.3903 0.7200 0.8796 1
O O23 2 0.3912 0.3610 0.8762 1
O O24 2 0.3946 0.0371 0.3900 1
O O25 2 0.3969 0.0382 0.8862 1
] | 0.883 | 0.025 | 0.2928 | 0.0315 |
MP | Rb2HfS4 | data_[Rb16Hf8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.7801]
_cell_length_b [24.3274]
_cell_length_c [9.8873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb2HfS4]
_chemical_formula_sum '[Rb16 Hf8 S32]'
_cell_volume [1630.8256]
_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 0.0458 0.6991 0.5722 1
Rb Rb1 8 0.1928 0.0336 0.8583 1
Hf Hf2 8 0.0334 0.6308 0.1746 1
S S3 8 0.0518 0.6588 0.9225 1
S S4 8 0.1239 0.0887 0.5398 1
S S5 8 0.1558 0.0689 0.1717 1
S S6 8 0.2323 0.1999 0.2712 1
] | 2.254 | 0.0 | 0.4819 | 0.0 |
MP | Ba2GeSe4 | data_[Ba4Ge2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2188]
_cell_length_b [7.1800]
_cell_length_c [9.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2GeSe4]
_chemical_formula_sum '[Ba4 Ge2 Se8]'
_cell_volume [455.3213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2212 0.2500 0.5497 1
Ba Ba1 2 0.2740 0.2500 0.0707 1
Ge Ge2 2 0.2119 0.7500 0.2929 1
Se Se3 4 0.0039 0.5086 0.7682 1
Se Se4 2 0.3736 0.7500 0.5611 1
Se Se5 2 0.4119 0.7500 0.1307 1
] | 1.412 | 0.0 | 0.3813 | 0.0 |
MP | Ta2Bi4Br7O2 | data_[Ta16Bi32Br56O16]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [14.9937]
_cell_length_b [14.9937]
_cell_length_c [18.5269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ta2Bi4Br7O2]
_chemical_formula_sum '[Ta16 Bi32 Br56 O16]'
_cell_volume [4165.0556]
_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
[
Ta Ta0 8 0.0000 0.5000 0.1370 1
Ta Ta1 8 0.1191 0.3511 0.0000 1
Bi Bi2 16 0.0086 0.8531 0.1863 1
Bi Bi3 16 0.0959 0.1111 0.3316 1
Br Br4 16 0.1117 0.6243 0.3527 1
Br Br5 16 0.1905 0.2581 0.1006 1
Br Br6 8 0.0143 0.7525 0.0000 1
Br Br7 8 0.0458 0.2443 0.5000 1
Br Br8 8 0.0843 0.4157 0.2500 1
O O9 16 0.0632 0.4261 0.0735 1
] | 0.723 | 0.004 | 0.2594 | 0.0073 |
MP | Tb3NbO7 | data_[Tb12Nb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5476]
_cell_length_b [10.6201]
_cell_length_c [7.5544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Tb3NbO7]
_chemical_formula_sum '[Tb12 Nb4 O28]'
_cell_volume [605.5311]
_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
[
Tb Tb0 8 0.2320 0.2323 0.7459 1
Tb Tb1 4 0.0258 0.5000 0.5000 1
Nb Nb2 4 0.0034 0.0000 0.5000 1
O O3 8 0.1881 0.1268 0.4617 1
O O4 8 0.2044 0.1230 0.0279 1
O O5 4 0.0000 0.0702 0.7500 1
O O6 4 0.0000 0.3622 0.7500 1
O O7 4 0.0000 0.3706 0.2500 1
] | 2.723 | 0.013 | 0.5254 | 0.0188 |
MP | BeCuPd2 | data_[Be2Cu2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cu 1.9000 1.3500 0.8200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9570]
_cell_length_b [9.9802]
_cell_length_c [14.1201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BeCuPd2]
_chemical_formula_sum '[Be2 Cu2 Pd4]'
_cell_volume [1262.2440]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2274 0.0000 0.0000 1
] | 0.075 | 2.394 | 0.0516 | 0.7149 |
MP | KBaCr2(PO4)3 | data_[K4Ba4Cr8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.9609]
_cell_length_b [9.9609]
_cell_length_c [9.9609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [KBaCr2(PO4)3]
_chemical_formula_sum '[K4 Ba4 Cr8 P12 O48]'
_cell_volume [988.3027]
_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 0.2033 0.7033 0.7967 1
Ba Ba1 4 0.0675 0.0675 0.0675 1
Cr Cr2 4 0.0867 0.9133 0.4133 1
Cr Cr3 4 0.1482 0.3518 0.6482 1
P P4 12 0.0403 0.7259 0.1259 1
O O5 12 0.0052 0.5775 0.1540 1
O O6 12 0.0142 0.8011 0.2610 1
O O7 12 0.0230 0.9494 0.7973 1
O O8 12 0.0779 0.1877 0.7416 1
] | 3.296 | 0.0 | 0.5707 | 0.0 |
MP | Li5CrFe4(P2O7)5 | data_[Li10Cr2Fe8P20O70]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8874]
_cell_length_b [7.0149]
_cell_length_c [41.0414]
_cell_angle_alpha [90.0358]
_cell_angle_beta [90.0186]
_cell_angle_gamma [109.1183]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5CrFe4(P2O7)5]
_chemical_formula_sum '[Li10 Cr2 Fe8 P20 O70]'
_cell_volume [1329.4853]
_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 0.1867 0.1840 0.3232 1
Li Li1 1 0.1867 0.1840 0.5232 1
Li Li2 1 0.1867 0.1840 0.1232 1
Li Li3 1 0.1879 0.1851 0.7232 1
Li Li4 1 0.1879 0.1851 0.9232 1
Li Li5 1 0.8132 0.8153 0.0231 1
Li Li6 1 0.8133 0.8160 0.4232 1
Li Li7 1 0.8133 0.8160 0.2232 1
Li Li8 1 0.8135 0.8154 0.8231 1
Li Li9 1 0.8135 0.8160 0.6232 1
Cr Cr10 1 0.7845 0.7720 0.7498 1
Cr Cr11 1 0.7845 0.7719 0.9497 1
Fe Fe12 1 0.2176 0.2327 0.0497 1
Fe Fe13 1 0.2176 0.2334 0.8498 1
Fe Fe14 1 0.2177 0.2324 0.4498 1
Fe Fe15 1 0.2177 0.2324 0.2498 1
Fe Fe16 1 0.2178 0.2331 0.6499 1
Fe Fe17 1 0.7824 0.7676 0.3498 1
Fe Fe18 1 0.7824 0.7677 0.5498 1
Fe Fe19 1 0.7824 0.7677 0.1498 1
P P20 1 0.2104 0.5853 0.3064 1
P P21 1 0.2104 0.5853 0.5064 1
P P22 1 0.2105 0.5854 0.1064 1
P P23 1 0.2108 0.5861 0.7068 1
P P24 1 0.2109 0.5862 0.9068 1
P P25 1 0.3969 0.0183 0.7861 1
P P26 1 0.3970 0.0182 0.9861 1
P P27 1 0.3972 0.0191 0.5862 1
P P28 1 0.3973 0.0190 0.3862 1
P P29 1 0.3973 0.0190 0.1862 1
P P30 1 0.6021 0.9797 0.6861 1
P P31 1 0.6022 0.9798 0.8861 1
P P32 1 0.6027 0.9809 0.4862 1
P P33 1 0.6027 0.9809 0.2862 1
P P34 1 0.6028 0.9810 0.0862 1
P P35 1 0.7886 0.4147 0.8062 1
P P36 1 0.7887 0.4147 0.0062 1
P P37 1 0.7895 0.4147 0.6065 1
P P38 1 0.7895 0.4147 0.4064 1
P P39 1 0.7895 0.4148 0.2064 1
O O40 1 0.0544 0.3579 0.8148 1
O O41 1 0.0545 0.3579 0.0147 1
O O42 1 0.0554 0.3580 0.6148 1
O O43 1 0.0555 0.3580 0.4148 1
O O44 1 0.0555 0.3580 0.2148 1
O O45 1 0.1315 0.3844 0.6885 1
O O46 1 0.1316 0.3844 0.8885 1
O O47 1 0.1318 0.3838 0.2882 1
O O48 1 0.1318 0.3838 0.4882 1
O O49 1 0.1319 0.3838 0.0882 1
O O50 1 0.1857 0.9805 0.7574 1
O O51 1 0.1858 0.9805 0.9573 1
O O52 1 0.1870 0.9810 0.5574 1
O O53 1 0.1870 0.9810 0.1573 1
O O54 1 0.1870 0.9810 0.3573 1
O O55 1 0.2434 0.0075 0.4191 1
O O56 1 0.2434 0.0075 0.2191 1
O O57 1 0.2435 0.0078 0.6191 1
O O58 1 0.2445 0.0065 0.0191 1
O O59 1 0.2446 0.0068 0.8191 1
O O60 1 0.3963 0.5804 0.3363 1
O O61 1 0.3963 0.5804 0.1363 1
O O62 1 0.3964 0.5804 0.5363 1
O O63 1 0.3978 0.5808 0.9366 1
O O64 1 0.3978 0.5809 0.7366 1
O O65 1 0.4022 0.7480 0.6804 1
O O66 1 0.4023 0.7481 0.8804 1
O O67 1 0.4024 0.7486 0.2804 1
O O68 1 0.4024 0.7486 0.4804 1
O O69 1 0.4025 0.7486 0.0804 1
O O70 1 0.4042 0.1106 0.2861 1
O O71 1 0.4042 0.1106 0.4861 1
O O72 1 0.4043 0.1107 0.0860 1
O O73 1 0.4054 0.1107 0.6862 1
O O74 1 0.4055 0.1108 0.8861 1
O O75 1 0.5957 0.8895 0.5861 1
O O76 1 0.5958 0.8894 0.1861 1
O O77 1 0.5958 0.8894 0.3861 1
O O78 1 0.5961 0.8888 0.7859 1
O O79 1 0.5961 0.8888 0.9859 1
O O80 1 0.5963 0.2503 0.9803 1
O O81 1 0.5964 0.2503 0.7803 1
O O82 1 0.5974 0.2513 0.1804 1
O O83 1 0.5974 0.2513 0.3804 1
O O84 1 0.5975 0.2513 0.5804 1
O O85 1 0.6030 0.4194 0.8362 1
O O86 1 0.6033 0.4195 0.0362 1
O O87 1 0.6036 0.4196 0.6363 1
O O88 1 0.6037 0.4197 0.2363 1
O O89 1 0.6038 0.4197 0.4363 1
O O90 1 0.7560 0.9909 0.7191 1
O O91 1 0.7560 0.9910 0.9191 1
O O92 1 0.7567 0.9926 0.3191 1
O O93 1 0.7567 0.9926 0.5191 1
O O94 1 0.7567 0.9926 0.1191 1
O O95 1 0.8128 0.0189 0.2574 1
O O96 1 0.8128 0.0189 0.4574 1
O O97 1 0.8130 0.0188 0.0573 1
O O98 1 0.8134 0.0190 0.6574 1
O O99 1 0.8136 0.0189 0.8574 1
O O100 1 0.8677 0.6156 0.7880 1
O O101 1 0.8677 0.6157 0.9880 1
O O102 1 0.8681 0.6161 0.5882 1
O O103 1 0.8681 0.6161 0.3882 1
O O104 1 0.8681 0.6161 0.1882 1
O O105 1 0.9438 0.6425 0.7148 1
O O106 1 0.9439 0.6425 0.9148 1
O O107 1 0.9444 0.6419 0.3148 1
O O108 1 0.9444 0.6419 0.5148 1
O O109 1 0.9444 0.6419 0.1148 1
] | 2.463 | 0.005 | 0.5021 | 0.0088 |
MP | Li2V3CrO8 | data_[Li8V12Cr4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3583]
_cell_length_b [8.4611]
_cell_length_c [8.4775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2V3CrO8]
_chemical_formula_sum '[Li8 V12 Cr4 O32]'
_cell_volume [599.5234]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0050 0.7578 0.2438 1
Li Li1 2 0.2446 0.9976 0.0051 1
Li Li2 2 0.2551 0.5044 0.5017 1
Li Li3 2 0.4973 0.7476 0.7459 1
V V4 2 0.1182 0.8808 0.6241 1
V V5 2 0.1214 0.1280 0.3786 1
V V6 2 0.1282 0.3730 0.1283 1
V V7 2 0.3730 0.1215 0.6293 1
V V8 2 0.3759 0.3697 0.8780 1
V V9 2 0.3774 0.6265 0.1221 1
Cr Cr10 2 0.1251 0.6243 0.8770 1
Cr Cr11 2 0.3755 0.8752 0.3740 1
O O12 2 0.0999 0.8672 0.8652 1
O O13 2 0.1059 0.6378 0.6355 1
O O14 2 0.1172 0.1398 0.1435 1
O O15 2 0.1253 0.3613 0.3629 1
O O16 2 0.1333 0.1193 0.6158 1
O O17 2 0.1353 0.8927 0.3892 1
O O18 2 0.1379 0.3884 0.8931 1
O O19 2 0.1454 0.6117 0.1162 1
O O20 2 0.3558 0.1150 0.3913 1
O O21 2 0.3586 0.3839 0.1163 1
O O22 2 0.3665 0.6140 0.8896 1
O O23 2 0.3666 0.8972 0.6140 1
O O24 2 0.3821 0.3507 0.6390 1
O O25 2 0.3834 0.8571 0.1353 1
O O26 2 0.3893 0.6370 0.3588 1
O O27 2 0.3928 0.1212 0.8663 1
] | 1.111 | 0.01 | 0.3344 | 0.0152 |
MP | Na4Ge5O12 | data_[Na4Ge5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.2658]
_cell_length_b [5.2658]
_cell_length_c [9.4169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na4Ge5O12]
_chemical_formula_sum '[Na4 Ge5 O12]'
_cell_volume [226.1321]
_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 0.0000 0.0000 0.3105 1
Na Na1 2 0.3333 0.6667 0.0964 1
Ge Ge2 2 0.3333 0.6667 0.4766 1
Ge Ge3 2 0.3333 0.6667 0.7881 1
Ge Ge4 1 0.0000 0.0000 0.0000 1
O O5 6 0.0244 0.6031 0.6146 1
O O6 6 0.0812 0.3276 0.8760 1
] | 1.472 | 0.181 | 0.3898 | 0.145 |
MP | Na2MnP2O7 | data_[Na4Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3879]
_cell_length_b [6.6779]
_cell_length_c [9.5445]
_cell_angle_alpha [109.8399]
_cell_angle_beta [95.2612]
_cell_angle_gamma [106.2067]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2MnP2O7]
_chemical_formula_sum '[Na4 Mn2 P4 O14]'
_cell_volume [303.5109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1265 0.7829 0.0340 1
Na Na1 2 0.3489 0.1422 0.7301 1
Mn Mn2 2 0.0888 0.6004 0.3632 1
P P3 2 0.2562 0.1617 0.3888 1
P P4 2 0.4314 0.3296 0.1347 1
O O5 2 0.0676 0.3023 0.4206 1
O O6 2 0.0998 0.9082 0.3306 1
O O7 2 0.2681 0.4905 0.1680 1
O O8 2 0.2707 0.5469 0.8207 1
O O9 2 0.3329 0.1508 0.9736 1
O O10 2 0.3708 0.1779 0.2403 1
O O11 2 0.4881 0.2384 0.5190 1
] | 3.743 | 0.006 | 0.6015 | 0.0101 |
MP | LiFeP3(HO5)2 | data_[Li4Fe4P12H8O40]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5967]
_cell_length_b [11.4326]
_cell_length_c [9.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8150]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFeP3(HO5)2]
_chemical_formula_sum '[Li4 Fe4 P12 H8 O40]'
_cell_volume [842.0832]
_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 0.0875 0.1514 0.5823 1
Fe Fe1 4 0.4056 0.6061 0.2132 1
P P2 4 0.1037 0.5262 0.3200 1
P P3 4 0.2634 0.0295 0.3592 1
P P4 4 0.3265 0.6134 0.6346 1
H H5 4 0.3469 0.1519 0.9833 1
H H6 4 0.4446 0.2308 0.5282 1
O O7 4 0.0864 0.0842 0.2274 1
O O8 4 0.0921 0.1003 0.7731 1
O O9 4 0.1777 0.5310 0.5065 1
O O10 4 0.1957 0.6107 0.2629 1
O O11 4 0.2356 0.0093 0.5031 1
O O12 4 0.2815 0.5929 0.7835 1
O O13 4 0.2881 0.7381 0.5860 1
O O14 4 0.4070 0.2034 0.0731 1
O O15 4 0.4076 0.1109 0.3729 1
O O16 4 0.4999 0.5611 0.6704 1
] | 3.725 | 0.074 | 0.6003 | 0.0737 |
MP | ScHO2 | data_[Sc2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2335]
_cell_length_b [3.2335]
_cell_length_c [9.0621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScHO2]
_chemical_formula_sum '[Sc2 H2 O4]'
_cell_volume [82.0569]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
H H1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.1156 1
] | 3.66 | 0.064 | 0.596 | 0.0659 |
MP | SrFeBP2(HO5)2 | data_[Sr2Fe2B2P4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6805]
_cell_length_b [6.7399]
_cell_length_c [9.3929]
_cell_angle_alpha [109.8441]
_cell_angle_beta [101.8896]
_cell_angle_gamma [103.5967]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrFeBP2(HO5)2]
_chemical_formula_sum '[Sr2 Fe2 B2 P4 H4 O20]'
_cell_volume [367.2827]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3453 0.1115 0.7344 1
Fe Fe1 1 0.0000 0.5000 0.0000 1
Fe Fe2 1 0.5000 0.5000 0.5000 1
B B3 2 0.0290 0.2745 0.2466 1
P P4 2 0.2082 0.9647 0.3238 1
P P5 2 0.3571 0.6251 0.8329 1
H H6 2 0.1563 0.6073 0.4113 1
H H7 2 0.2054 0.2517 0.0830 1
O O8 2 0.0336 0.0581 0.2524 1
O O9 2 0.0761 0.2929 0.1042 1
O O10 2 0.1311 0.8688 0.4359 1
O O11 2 0.1807 0.4608 0.3955 1
O O12 2 0.2009 0.7392 0.7648 1
O O13 2 0.2182 0.4596 0.8858 1
O O14 2 0.2371 0.7826 0.1834 1
O O15 2 0.4190 0.4780 0.6923 1
O O16 2 0.4280 0.1609 0.4092 1
O O17 2 0.4404 0.2049 0.0367 1
] | 2.446 | 0.008 | 0.5005 | 0.0128 |
MP | KInP2S7 | data_[K2In2P4S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8830]
_cell_length_b [10.1869]
_cell_length_c [6.5256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KInP2S7]
_chemical_formula_sum '[K2 In2 P4 S14]'
_cell_volume [583.2894]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0831 0.5000 1
In In1 2 0.0000 0.4989 0.0000 1
P P2 4 0.2000 0.8383 0.0867 1
S S3 4 0.1494 0.6769 0.2472 1
S S4 4 0.1710 0.4597 0.7081 1
S S5 4 0.2002 0.3136 0.1690 1
S S6 2 0.0000 0.9594 0.0000 1
] | 2.049 | 0.0 | 0.4605 | 0.0 |
MP | SiO2 | data_[Si34O68]
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 [P1]
_cell_length_a [11.4207]
_cell_length_b [11.6078]
_cell_length_c [12.3800]
_cell_angle_alpha [94.9509]
_cell_angle_beta [91.3590]
_cell_angle_gamma [95.6162]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si34 O68]'
_cell_volume [1626.3796]
_cell_formula_units_Z [34]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 1 0.0114 0.9499 0.3790 1
Si Si1 1 0.0317 0.5241 0.5036 1
Si Si2 1 0.0709 0.2042 0.0111 1
Si Si3 1 0.1488 0.3203 0.4950 1
Si Si4 1 0.1594 0.7180 0.6689 1
Si Si5 1 0.2076 0.8235 0.3238 1
Si Si6 1 0.2870 0.6320 0.8626 1
Si Si7 1 0.3296 0.2901 0.0744 1
Si Si8 1 0.3313 0.4130 0.6884 1
Si Si9 1 0.3345 0.2505 0.3292 1
Si Si10 1 0.3403 0.7040 0.5018 1
Si Si11 1 0.4212 0.9915 0.3267 1
Si Si12 1 0.4370 0.4695 0.4847 1
Si Si13 1 0.4706 0.2286 0.7337 1
Si Si14 1 0.4739 0.8386 0.9548 1
Si Si15 1 0.4936 0.0928 0.9436 1
Si Si16 1 0.5439 0.0709 0.5363 1
Si Si17 1 0.5441 0.3537 0.0355 1
Si Si18 1 0.5850 0.8616 0.1759 1
Si Si19 1 0.5962 0.6828 0.5077 1
Si Si20 1 0.6680 0.4266 0.8153 1
Si Si21 1 0.6963 0.9726 0.9982 1
Si Si22 1 0.7078 0.4052 0.2419 1
Si Si23 1 0.7153 0.6725 0.2944 1
Si Si24 1 0.7175 0.6448 0.7102 1
Si Si25 1 0.7197 0.2519 0.4413 1
Si Si26 1 0.7745 0.0203 0.6577 1
Si Si27 1 0.8125 0.4306 0.6314 1
Si Si28 1 0.9024 0.0351 0.8685 1
Si Si29 1 0.9244 0.2966 0.1689 1
Si Si30 1 0.9244 0.8348 0.7126 1
Si Si31 1 0.9268 0.1547 0.5094 1
Si Si32 1 0.9716 0.7043 0.3314 1
Si Si33 1 0.9756 0.1135 0.1979 1
O O34 1 0.0017 0.3158 0.0595 1
O O35 1 0.0018 0.1466 0.8989 1
O O36 1 0.0174 0.2484 0.2581 1
O O37 1 0.0387 0.2451 0.5422 1
O O38 1 0.0444 0.7943 0.6588 1
O O39 1 0.0655 0.1004 0.0956 1
O O40 1 0.0931 0.7388 0.2645 1
O O41 1 0.1012 0.4274 0.4348 1
O O42 1 0.1190 0.6002 0.5913 1
O O43 1 0.1516 0.9375 0.3821 1
O O44 1 0.1880 0.6993 0.7931 1
O O45 1 0.2129 0.2488 0.9992 1
O O46 1 0.2192 0.3707 0.6067 1
O O47 1 0.2198 0.2417 0.4059 1
O O48 1 0.2484 0.5833 0.9699 1
O O49 1 0.2617 0.7369 0.4011 1
O O50 1 0.2830 0.7641 0.6106 1
O O51 1 0.3078 0.2765 0.2011 1
O O52 1 0.3198 0.8923 0.2684 1
O O53 1 0.3263 0.5314 0.7636 1
O O54 1 0.3357 0.5609 0.4856 1
O O55 1 0.3555 0.2989 0.7550 1
O O56 1 0.3887 0.1251 0.3139 1
O O57 1 0.4042 0.7384 0.8752 1
O O58 1 0.4176 0.4084 0.0547 1
O O59 1 0.4180 0.9696 0.9563 1
O O60 1 0.4192 0.3626 0.3872 1
O O61 1 0.4417 0.4223 0.6045 1
O O62 1 0.4485 0.9849 0.4577 1
O O63 1 0.4521 0.2127 0.0236 1
O O64 1 0.4694 0.1519 0.6177 1
O O65 1 0.4792 0.7513 0.4909 1
O O66 1 0.4795 0.1357 0.8247 1
O O67 1 0.4842 0.8115 0.0830 1
O O68 1 0.5385 0.9587 0.2637 1
O O69 1 0.5622 0.5441 0.4710 1
O O70 1 0.5843 0.3252 0.7456 1
O O71 1 0.6134 0.8716 0.9196 1
O O72 1 0.6141 0.1505 0.4514 1
O O73 1 0.6202 0.3418 0.1431 1
O O74 1 0.6293 0.7134 0.6383 1
O O75 1 0.6300 0.3985 0.9421 1
O O76 1 0.6301 0.0929 0.9856 1
O O77 1 0.6353 0.7518 0.2282 1
O O78 1 0.6386 0.0062 0.6077 1
O O79 1 0.6546 0.5661 0.8039 1
O O80 1 0.6696 0.5350 0.2646 1
O O81 1 0.6889 0.3311 0.3452 1
O O82 1 0.6944 0.9340 0.1211 1
O O83 1 0.7011 0.7155 0.4236 1
O O84 1 0.7343 0.3281 0.5576 1
O O85 1 0.7573 0.5516 0.6162 1
O O86 1 0.7904 0.0573 0.7888 1
O O87 1 0.7991 0.4084 0.7627 1
O O88 1 0.8343 0.7296 0.7564 1
O O89 1 0.8350 0.9907 0.9739 1
O O90 1 0.8406 0.9017 0.6319 1
O O91 1 0.8422 0.1945 0.4136 1
O O92 1 0.8446 0.1334 0.6114 1
O O93 1 0.8446 0.4010 0.2022 1
O O94 1 0.8519 0.1620 0.1498 1
O O95 1 0.8521 0.6766 0.2549 1
O O96 1 0.9397 0.4512 0.5787 1
O O97 1 0.9448 0.8250 0.4002 1
O O98 1 0.9697 0.0012 0.2656 1
O O99 1 0.9707 0.9296 0.8137 1
O O100 1 0.9778 0.6020 0.4135 1
O O101 1 0.9811 0.0347 0.4789 1
] | 1.905 | 0.164 | 0.4445 | 0.1348 |
MP | Co5Te4(BrO6)2 | data_[Co20Te16Br8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.8086]
_cell_length_b [5.3338]
_cell_length_c [16.5581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co5Te4(BrO6)2]
_chemical_formula_sum '[Co20 Te16 Br8 O48]'
_cell_volume [1515.6517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0086 0.2181 0.6189 1
Co Co1 8 0.0863 0.2167 0.4731 1
Co Co2 4 0.0000 0.2363 0.2500 1
Te Te3 8 0.1217 0.3156 0.1377 1
Te Te4 8 0.1414 0.2901 0.8767 1
Br Br5 8 0.2356 0.3294 0.5985 1
O O6 8 0.0397 0.1625 0.1423 1
O O7 8 0.0615 0.4931 0.3672 1
O O8 8 0.0682 0.3855 0.5686 1
O O9 8 0.0757 0.0090 0.8552 1
O O10 8 0.0931 0.1437 0.0201 1
O O11 8 0.1106 0.3405 0.7480 1
] | 2.265 | 0.009 | 0.483 | 0.014 |
MP | Ba5Y8Mn4O21 | data_[Ba10Y16Mn8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.0455]
_cell_length_b [14.0455]
_cell_length_c [5.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Y8Mn4O21]
_chemical_formula_sum '[Ba10 Y16 Mn8 O42]'
_cell_volume [1146.9426]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0337 0.3608 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Y Y2 8 0.0897 0.8593 0.5000 1
Y Y3 8 0.1698 0.2487 0.0000 1
Mn Mn4 8 0.0403 0.7519 0.0000 1
O O5 16 0.0480 0.1774 0.2511 1
O O6 16 0.1495 0.7439 0.2509 1
O O7 8 0.0384 0.3727 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
] | 1.558 | 0.014 | 0.4015 | 0.0199 |
MP | Li2V4OF12 | data_[Li2V4O1F12]
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 [3.9536]
_cell_length_b [8.2957]
_cell_length_c [8.5747]
_cell_angle_alpha [80.9040]
_cell_angle_beta [87.4969]
_cell_angle_gamma [77.3303]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V4OF12]
_chemical_formula_sum '[Li2 V4 O1 F12]'
_cell_volume [270.9188]
_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 0.1140 0.4183 0.2721 1
Li Li1 1 0.9282 0.5653 0.7213 1
V V2 1 0.0733 0.8302 0.3564 1
V V3 1 0.0988 0.8002 0.0042 1
V V4 1 0.8838 0.1847 0.0143 1
V V5 1 0.9279 0.1861 0.6267 1
O O6 1 0.0061 0.9688 0.1450 1
F F7 1 0.1204 0.6680 0.5437 1
F F8 1 0.1633 0.6418 0.2143 1
F F9 1 0.1804 0.6274 0.8730 1
F F10 1 0.3815 0.2026 0.0048 1
F F11 1 0.4323 0.1806 0.6333 1
F F12 1 0.5712 0.8277 0.3583 1
F F13 1 0.5984 0.8003 0.9891 1
F F14 1 0.7932 0.3389 0.1622 1
F F15 1 0.8530 0.3396 0.7967 1
F F16 1 0.8896 0.3764 0.4702 1
F F17 1 0.9913 0.0197 0.8330 1
F F18 1 0.9933 0.0233 0.4816 1
] | 1.723 | 0.172 | 0.4227 | 0.1397 |
MP | Na4Ni7O16 | data_[Na4Ni7O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0973]
_cell_length_b [7.1416]
_cell_length_c [7.5138]
_cell_angle_alpha [68.7167]
_cell_angle_beta [77.4233]
_cell_angle_gamma [63.5040]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Ni7O16]
_chemical_formula_sum '[Na4 Ni7 O16]'
_cell_volume [316.8855]
_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 0.0373 0.4598 0.6685 1
Na Na1 1 0.1623 0.3476 0.1027 1
Na Na2 1 0.3823 0.6326 0.1192 1
Na Na3 1 0.5982 0.8968 0.1867 1
Ni Ni4 1 0.0006 0.0043 0.9970 1
Ni Ni5 1 0.1247 0.8758 0.3750 1
Ni Ni6 1 0.2526 0.7551 0.7434 1
Ni Ni7 1 0.5008 0.4946 0.5045 1
Ni Ni8 1 0.6240 0.3716 0.8753 1
Ni Ni9 1 0.7500 0.2444 0.2532 1
Ni Ni10 1 0.8722 0.1199 0.6271 1
O O11 1 0.0053 0.8256 0.6287 1
O O12 1 0.1059 0.7225 0.9795 1
O O13 1 0.1163 0.0557 0.7403 1
O O14 1 0.2221 0.9715 0.1204 1
O O15 1 0.2467 0.5749 0.4119 1
O O16 1 0.3723 0.4541 0.7631 1
O O17 1 0.3740 0.7967 0.4850 1
O O18 1 0.5105 0.6721 0.8281 1
O O19 1 0.5259 0.2853 0.1296 1
O O20 1 0.6289 0.1966 0.5071 1
O O21 1 0.6519 0.5245 0.2719 1
O O22 1 0.7473 0.4132 0.6234 1
O O23 1 0.7564 0.0719 0.8814 1
O O24 1 0.8671 0.3036 0.9936 1
O O25 1 0.8845 0.9467 0.2521 1
O O26 1 0.9916 0.1714 0.3743 1
] | 0.885 | 0.076 | 0.2932 | 0.0752 |
MP | Mn(AsO3)2 | data_[Mn1As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.8865]
_cell_length_b [4.8865]
_cell_length_c [4.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Mn(AsO3)2]
_chemical_formula_sum '[Mn1 As2 O6]'
_cell_volume [98.9496]
_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
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3690 0.7171 1
] | 1.724 | 0.0 | 0.4229 | 0.0 |
MP | Y2MoO6 | data_[Y16Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [16.5645]
_cell_length_b [11.1725]
_cell_length_c [5.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2MoO6]
_chemical_formula_sum '[Y16 Mo8 O48]'
_cell_volume [952.1326]
_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
[
Y Y0 8 0.1680 0.3843 0.3780 1
Y Y1 4 0.0000 0.1363 0.2500 1
Y Y2 4 0.0000 0.3933 0.7500 1
Mo Mo3 8 0.1539 0.1414 0.9410 1
O O4 8 0.0720 0.2648 0.0830 1
O O5 8 0.0794 0.0309 0.9860 1
O O6 8 0.0915 0.4814 0.5781 1
O O7 8 0.1059 0.2206 0.6321 1
O O8 8 0.2278 0.2035 0.2458 1
O O9 8 0.2360 0.0528 0.8655 1
] | 1.98 | 0.0 | 0.4529 | 0.0 |
MP | Ba3Sr9Al4(O4F)4 | data_[Ba3Sr9Al4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P422]
_cell_length_a [6.9523]
_cell_length_b [6.9523]
_cell_length_c [11.2905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [89]
_chemical_formula_structural [Ba3Sr9Al4(O4F)4]
_chemical_formula_sum '[Ba3 Sr9 Al4 O16 F4]'
_cell_volume [545.7218]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Ba Ba1 1 0.0000 0.0000 0.5000 1
Ba Ba2 1 0.5000 0.5000 0.5000 1
Sr Sr3 8 0.1702 0.3310 0.7505 1
Sr Sr4 1 0.5000 0.5000 0.0000 1
Al Al5 2 0.0000 0.5000 0.0000 1
Al Al6 2 0.0000 0.5000 0.5000 1
O O7 8 0.1383 0.3620 0.3963 1
O O8 8 0.1413 0.3635 0.1029 1
F F9 2 0.0000 0.0000 0.2497 1
F F10 2 0.5000 0.5000 0.2467 1
] | 4.283 | 0.0 | 0.6346 | 0.0 |
MP | Na3FeF6 | data_[Na6Fe2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5706]
_cell_length_b [5.8161]
_cell_length_c [9.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3FeF6]
_chemical_formula_sum '[Na6 Fe2 F12]'
_cell_volume [261.6756]
_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 0.2724 0.5581 0.2557 1
Na Na1 2 0.5000 0.0000 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1059 0.5591 0.7259 1
F F4 4 0.2400 0.2200 0.5734 1
F F5 4 0.3412 0.6771 0.5531 1
] | 3.144 | 0.0 | 0.5594 | 0.0 |
MP | AgH6C4(NO)2 | data_[Ag4H24C16N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4999]
_cell_length_b [6.9601]
_cell_length_c [12.6407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AgH6C4(NO)2]
_chemical_formula_sum '[Ag4 H24 C16 N8 O8]'
_cell_volume [571.1656]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.5000 0.3007 0.7500 1
H H2 4 0.0058 0.2979 0.8206 1
H H3 4 0.1370 0.0300 0.2507 1
H H4 4 0.1705 0.4582 0.0841 1
H H5 4 0.2038 0.4561 0.4168 1
H H6 4 0.3138 0.2759 0.1529 1
H H7 4 0.3302 0.2735 0.3461 1
C C8 4 0.1760 0.3666 0.1549 1
C C9 4 0.1929 0.3654 0.3456 1
C C10 4 0.4929 0.0716 0.9511 1
C C11 2 0.0000 0.1223 0.2500 1
C C12 2 0.0000 0.3896 0.7500 1
N N13 4 0.0082 0.2422 0.3471 1
N N14 4 0.1892 0.4906 0.2505 1
O O15 4 0.3184 0.1431 0.9240 1
O O16 4 0.3430 0.1070 0.5960 1
] | 2.461 | 0.203 | 0.5019 | 0.1577 |
MP | Mg2Mn(PO4)2 | data_[Mg4Mn2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
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 [5.1418]
_cell_length_b [8.5245]
_cell_length_c [9.0906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6544]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2Mn(PO4)2]
_chemical_formula_sum '[Mg4 Mn2 P4 O16]'
_cell_volume [342.7710]
_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 0.4834 0.1410 0.3917 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
P P2 4 0.1749 0.6983 0.7057 1
O O3 4 0.1670 0.2065 0.8610 1
O O4 4 0.2370 0.6518 0.5614 1
O O5 4 0.3227 0.5795 0.8573 1
O O6 4 0.3338 0.6382 0.2645 1
] | 3.506 | 0.0 | 0.5856 | 0.0 |
MP | BaCa2N2 | data_[Ba4Ca8N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.8764]
_cell_length_b [7.8764]
_cell_length_c [6.8701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaCa2N2]
_chemical_formula_sum '[Ba4 Ca8 N8]'
_cell_volume [426.2104]
_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 0.2500 1
Ca Ca1 8 0.1283 0.3717 0.0000 1
N N2 8 0.1668 0.3332 0.5000 1
] | 0.008 | 0.37 | 0.0088 | 0.2415 |
MP | PH7CN3O3F | data_[P4H28C4N12O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
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 [6.8698]
_cell_length_b [10.2647]
_cell_length_c [9.4414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5672]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH7CN3O3F]
_chemical_formula_sum '[P4 H28 C4 N12 O12 F4]'
_cell_volume [644.3739]
_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 0.1549 0.6087 0.8751 1
H H1 4 0.1571 0.0067 0.9018 1
H H2 4 0.1687 0.5124 0.0916 1
H H3 4 0.2445 0.5572 0.5824 1
H H4 4 0.2468 0.2168 0.8536 1
H H5 4 0.3926 0.1877 0.4943 1
H H6 4 0.4583 0.7169 0.2823 1
H H7 4 0.4613 0.0612 0.2584 1
C C8 4 0.3371 0.1263 0.0525 1
N N9 4 0.2412 0.0153 0.0075 1
N N10 4 0.3295 0.2251 0.9584 1
N N11 4 0.4420 0.1409 0.1920 1
O O12 4 0.0466 0.0456 0.6935 1
O O13 4 0.2606 0.5461 0.0280 1
O O14 4 0.3058 0.6239 0.7854 1
F F15 4 0.1013 0.7471 0.4191 1
] | 5.152 | 0.013 | 0.6806 | 0.0188 |
MP | Co5P4(HO2)10 | data_[Co20P16H40O80]
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
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 [17.4350]
_cell_length_b [8.9993]
_cell_length_c [9.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co5P4(HO2)10]
_chemical_formula_sum '[Co20 P16 H40 O80]'
_cell_volume [1466.6099]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.1748 0.4768 0.8697 1
Co Co1 8 0.1852 0.0862 0.8120 1
Co Co2 4 0.0000 0.4030 0.2500 1
P P3 8 0.0832 0.3204 0.5893 1
P P4 8 0.1611 0.2406 0.1286 1
H H5 8 0.0241 0.2217 0.0200 1
H H6 8 0.0377 0.0658 0.8550 1
H H7 8 0.0679 0.0846 0.2763 1
H H8 8 0.2018 0.1258 0.5223 1
H H9 8 0.2347 0.3527 0.5893 1
O O10 8 0.0111 0.2126 0.5763 1
O O11 8 0.0744 0.2334 0.1603 1
O O12 8 0.0779 0.4318 0.7116 1
O O13 8 0.0816 0.0010 0.3438 1
O O14 8 0.0832 0.3975 0.4422 1
O O15 8 0.1570 0.2264 0.6298 1
O O16 8 0.1645 0.2680 0.9655 1
O O17 8 0.2021 0.3708 0.2166 1
O O18 8 0.2036 0.0948 0.1745 1
O O19 8 0.2409 0.0726 0.4690 1
] | 0.578 | 0.013 | 0.2253 | 0.0188 |
MP | Sb2H42C15(BrN)9 | data_[Sb4H84C30Br18N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1995]
_cell_length_b [12.5109]
_cell_length_c [15.4716]
_cell_angle_alpha [71.2320]
_cell_angle_beta [88.1261]
_cell_angle_gamma [84.9673]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2H42C15(BrN)9]
_chemical_formula_sum '[Sb4 H84 C30 Br18 N18]'
_cell_volume [2044.6090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.2160 0.7981 0.3159 1
Sb Sb1 2 0.2459 0.5847 0.1749 1
H H2 2 0.0130 0.1835 0.9152 1
H H3 2 0.0232 0.2723 0.4846 1
H H4 2 0.0316 0.6595 0.8102 1
H H5 2 0.0517 0.6465 0.6994 1
H H6 2 0.0541 0.0809 0.4919 1
H H7 2 0.0556 0.2282 0.0722 1
H H8 2 0.0611 0.0887 0.0618 1
H H9 2 0.0839 0.1320 0.8347 1
H H10 2 0.0916 0.3990 0.4537 1
H H11 2 0.1026 0.7661 0.7211 1
H H12 2 0.1056 0.1677 0.3824 1
H H13 2 0.1311 0.4596 0.8063 1
H H14 2 0.1568 0.1156 0.1399 1
H H15 2 0.1675 0.8732 0.8161 1
H H16 2 0.1702 0.7269 0.8852 1
H H17 2 0.1739 0.0291 0.4330 1
H H18 2 0.1973 0.4135 0.5720 1
H H19 2 0.2094 0.2490 0.7405 1
H H20 2 0.2303 0.4854 0.7106 1
H H21 2 0.2542 0.9915 0.5937 1
H H22 2 0.2555 0.3166 0.0449 1
H H23 2 0.2668 0.1060 0.7573 1
H H24 2 0.2736 0.4868 0.4687 1
H H25 2 0.2767 0.8117 0.9047 1
H H26 2 0.2887 0.4448 0.8246 1
H H27 2 0.3509 0.0960 0.5971 1
H H28 2 0.3549 0.1919 0.0824 1
H H29 2 0.3561 0.4209 0.5715 1
H H30 2 0.3577 0.2808 0.9657 1
H H31 2 0.3672 0.2154 0.7352 1
H H32 2 0.3729 0.0264 0.5126 1
H H33 2 0.3890 0.9171 0.7619 1
H H34 2 0.4077 0.0842 0.9801 1
H H35 2 0.4180 0.5483 0.7293 1
H H36 2 0.4253 0.2244 0.4440 1
H H37 2 0.4357 0.0403 0.8823 1
H H38 2 0.4527 0.8304 0.6984 1
H H39 2 0.4589 0.3610 0.4424 1
H H40 2 0.4827 0.2438 0.5446 1
H H41 2 0.4844 0.1721 0.8826 1
H H42 2 0.4856 0.7948 0.8172 1
H H43 2 0.4965 0.6372 0.7666 1
C C44 2 0.0922 0.6753 0.7508 1
C C45 2 0.1141 0.1525 0.0728 1
C C46 2 0.1329 0.1044 0.4474 1
C C47 2 0.1987 0.1692 0.9208 1
C C48 2 0.2082 0.2556 0.4926 1
C C49 2 0.2164 0.4939 0.7790 1
C C50 2 0.2253 0.7965 0.8511 1
C C51 2 0.2797 0.4134 0.5316 1
C C52 2 0.2835 0.1854 0.7698 1
C C53 2 0.2999 0.2462 0.0247 1
C C54 2 0.3055 0.0612 0.5519 1
C C55 2 0.3110 0.6647 0.7715 1
C C56 2 0.4131 0.1140 0.9055 1
C C57 2 0.4154 0.8295 0.7650 1
C C58 2 0.4243 0.2813 0.4849 1
Br Br59 2 0.0103 0.9383 0.2977 1
Br Br60 2 0.0610 0.6094 0.3287 1
Br Br61 2 0.0723 0.5753 0.0642 1
Br Br62 2 0.2153 0.7459 0.5013 1
Br Br63 2 0.2168 0.8390 0.1112 1
Br Br64 2 0.2793 0.3536 0.2454 1
Br Br65 2 0.3618 0.9664 0.2945 1
Br Br66 2 0.4138 0.5921 0.0506 1
Br Br67 2 0.4264 0.6278 0.3063 1
N N68 2 0.0913 0.1563 0.8909 1
N N69 2 0.1000 0.3128 0.4744 1
N N70 2 0.2081 0.1823 0.0036 1
N N71 2 0.2096 0.6125 0.7753 1
N N72 2 0.2225 0.1475 0.4915 1
N N73 2 0.2968 0.1688 0.8670 1
N N74 2 0.3009 0.3068 0.5113 1
N N75 2 0.3094 0.7656 0.7868 1
N N76 2 0.4153 0.6175 0.7503 1
] | 2.879 | 0.214 | 0.5385 | 0.1639 |
MP | Nd2W2O9 | data_[Nd8W8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7913]
_cell_length_b [10.0044]
_cell_length_c [9.3681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2W2O9]
_chemical_formula_sum '[Nd8 W8 O36]'
_cell_volume [695.6275]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2266 0.0545 0.6523 1
Nd Nd1 4 0.2875 0.0507 0.0748 1
W W2 4 0.0716 0.7489 0.7383 1
W W3 4 0.4213 0.7305 0.0335 1
O O4 4 0.0058 0.1184 0.4037 1
O O5 4 0.0564 0.0923 0.8465 1
O O6 4 0.1017 0.2175 0.1630 1
O O7 4 0.2254 0.6222 0.9175 1
O O8 4 0.2561 0.6851 0.6391 1
O O9 4 0.2652 0.6344 0.3619 1
O O10 4 0.4096 0.2082 0.5698 1
O O11 4 0.4457 0.1041 0.8912 1
O O12 4 0.4988 0.5977 0.1755 1
] | 3.513 | 0.0 | 0.5861 | 0.0 |
MP | Ho2CoTe2(SO7)2 | data_[Ho2Co1Te2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2926]
_cell_length_b [7.8987]
_cell_length_c [8.1732]
_cell_angle_alpha [64.2570]
_cell_angle_beta [73.0488]
_cell_angle_gamma [85.6411]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho2CoTe2(SO7)2]
_chemical_formula_sum '[Ho2 Co1 Te2 S2 O14]'
_cell_volume [293.8857]
_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
[
Ho Ho0 2 0.0839 0.2525 0.0167 1
Co Co1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.4830 0.7264 0.6636 1
S S3 2 0.2340 0.7555 0.2483 1
O O4 2 0.0971 0.5949 0.2529 1
O O5 2 0.1312 0.7735 0.4282 1
O O6 2 0.1762 0.9257 0.0865 1
O O7 2 0.2450 0.5606 0.8977 1
O O8 2 0.2468 0.9216 0.6699 1
O O9 2 0.2760 0.1925 0.2477 1
O O10 2 0.4771 0.2699 0.7869 1
] | 3.052 | 0.0 | 0.5523 | 0.0 |
MP | K2AgP | data_[K8Ag4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.9421]
_cell_length_b [7.7490]
_cell_length_c [6.0505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2AgP]
_chemical_formula_sum '[K8 Ag4 P4]'
_cell_volume [466.1371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1719 0.1403 0.7500 1
Ag Ag1 4 0.0000 0.5000 0.0000 1
P P2 4 0.0000 0.2482 0.2500 1
] | 1.232 | 0.0 | 0.3542 | 0.0 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.1607]
_cell_length_b [5.3099]
_cell_length_c [8.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [356.4830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1299 0.3402 0.7875 1
Li Li1 2 0.6342 0.1752 0.1161 1
Fe Fe2 2 0.0340 0.1544 0.4252 1
Fe Fe3 2 0.5128 0.3247 0.7383 1
P P4 2 0.2615 0.1747 0.1665 1
P P5 2 0.7488 0.3244 0.4920 1
O O6 2 0.1284 0.1882 0.9981 1
O O7 2 0.1858 0.2982 0.2983 1
O O8 2 0.2975 0.1114 0.7055 1
O O9 2 0.4231 0.3187 0.1581 1
O O10 2 0.6206 0.1808 0.5658 1
O O11 2 0.6820 0.4013 0.9518 1
O O12 2 0.7724 0.1943 0.3350 1
O O13 2 0.9302 0.3156 0.6079 1
] | 3.569 | 0.051 | 0.5899 | 0.0552 |
MP | Ca10P6SeO24 | data_[Ca10P6Se1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.6049]
_cell_length_b [9.6049]
_cell_length_c [6.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ca10P6SeO24]
_chemical_formula_sum '[Ca10 P6 Se1 O24]'
_cell_volume [551.0494]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0110 0.2619 0.2501 1
Ca Ca1 2 0.3333 0.6667 0.0198 1
Ca Ca2 2 0.3333 0.6667 0.5112 1
P P3 6 0.0282 0.3993 0.7509 1
Se Se4 1 0.0000 0.0000 0.5000 1
O O5 6 0.0693 0.3053 0.9029 1
O O6 6 0.0984 0.3900 0.5523 1
O O7 6 0.1152 0.5823 0.8028 1
O O8 6 0.1573 0.6739 0.2548 1
] | 3.747 | 0.0 | 0.6018 | 0.0 |
MP | Cd4AsPI3 | data_[Cd32As8P8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.1829]
_cell_length_b [13.1829]
_cell_length_c [13.1829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Cd4AsPI3]
_chemical_formula_sum '[Cd32 As8 P8 I24]'
_cell_volume [2291.0239]
_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
[
Cd Cd0 24 0.0129 0.2326 0.5351 1
Cd Cd1 8 0.2162 0.2162 0.2162 1
As As2 8 0.1020 0.1020 0.1020 1
P P3 8 0.0482 0.5482 0.9518 1
I I4 24 0.0651 0.7470 0.6845 1
] | 1.448 | 0.017 | 0.3864 | 0.0232 |
MP | Cs2ZrI6 | data_[Cs8Zr4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.0853]
_cell_length_b [12.0853]
_cell_length_c [12.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ZrI6]
_chemical_formula_sum '[Cs8 Zr4 I24]'
_cell_volume [1765.1209]
_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
Zr Zr1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2384 1
] | 1.84 | 0.0 | 0.4369 | 0.0 |
MP | K2Mn3H6S3O16 | data_[K8Mn12H24S12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [18.3313]
_cell_length_b [7.8995]
_cell_length_c [10.1333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2Mn3H6S3O16]
_chemical_formula_sum '[K8 Mn12 H24 S12 O64]'
_cell_volume [1467.3866]
_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 0.1935 0.0449 0.7819 1
Mn Mn1 8 0.0884 0.4700 0.2356 1
Mn Mn2 4 0.0000 0.1924 0.5173 1
H H3 8 0.0951 0.1794 0.0794 1
H H4 8 0.1744 0.2552 0.0761 1
H H5 4 0.0000 0.1996 0.2692 1
H H6 4 0.0000 0.4816 0.0214 1
S S7 8 0.1774 0.3009 0.5055 1
S S8 4 0.0000 0.1828 0.8450 1
O O9 8 0.0667 0.2911 0.8450 1
O O10 8 0.1214 0.1629 0.5093 1
O O11 8 0.1319 0.2324 0.1361 1
O O12 8 0.1606 0.4231 0.3983 1
O O13 8 0.1790 0.3892 0.6365 1
O O14 8 0.2500 0.2759 0.9795 1
O O15 4 0.0000 0.0694 0.7270 1
O O16 4 0.0000 0.0808 0.9693 1
O O17 4 0.0000 0.3065 0.3184 1
O O18 4 0.0000 0.4478 0.6008 1
] | 3.308 | 0.0 | 0.5716 | 0.0 |
MP | LiV2OF5 | data_[Li2V4O2F10]
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 [Pc]
_cell_length_a [4.7246]
_cell_length_b [4.7247]
_cell_length_c [10.4083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiV2OF5]
_chemical_formula_sum '[Li2 V4 O2 F10]'
_cell_volume [208.3961]
_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 0.9871 0.2493 0.4946 1
V V1 2 0.3520 0.2283 0.8347 1
V V2 2 0.6671 0.2399 0.1773 1
O O3 2 0.6162 0.0496 0.3209 1
F F4 2 0.0396 0.4600 0.3296 1
F F5 2 0.3034 0.0533 0.9997 1
F F6 2 0.3705 0.4476 0.6701 1
F F7 2 0.6937 0.4350 0.0050 1
F F8 2 0.9698 0.0487 0.6679 1
] | 1.802 | 0.05 | 0.4324 | 0.0544 |
MP | Li5Fe(SiO4)2 | data_[Li10Fe2Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.3599]
_cell_length_b [7.4790]
_cell_length_c [6.2973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Fe(SiO4)2]
_chemical_formula_sum '[Li10 Fe2 Si4 O16]'
_cell_volume [346.6251]
_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 0.1853 0.9870 0.2627 1
Li Li1 2 0.0000 0.3297 0.5000 1
Li Li2 2 0.0000 0.6814 0.5000 1
Li Li3 2 0.0000 0.6971 0.0000 1
Fe Fe4 2 0.0000 0.3235 0.0000 1
Si Si5 4 0.1746 0.9935 0.7431 1
O O6 4 0.0297 0.8305 0.7502 1
O O7 4 0.0444 0.1803 0.7598 1
O O8 4 0.1946 0.4914 0.0349 1
O O9 4 0.1979 0.5014 0.4649 1
] | 2.488 | 0.014 | 0.5045 | 0.0199 |
MP | Li2Mo(PO4)2 | data_[Li8Mo4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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]
_cell_length_a [4.9537]
_cell_length_b [17.8612]
_cell_length_c [6.8148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Mo(PO4)2]
_chemical_formula_sum '[Li8 Mo4 P8 O32]'
_cell_volume [600.6855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0340 0.1131 0.7216 1
Li Li1 2 0.0403 0.4402 0.0647 1
Li Li2 2 0.4528 0.6926 0.0984 1
Li Li3 2 0.4628 0.8797 0.7358 1
Mo Mo4 2 0.0538 0.1283 0.2475 1
Mo Mo5 2 0.4623 0.8715 0.2695 1
P P6 2 0.0160 0.4643 0.5165 1
P P7 2 0.0854 0.2868 0.9704 1
P P8 2 0.4124 0.7155 0.5267 1
P P9 2 0.4849 0.5389 0.9741 1
O O10 2 0.0297 0.5510 0.5331 1
O O11 2 0.1168 0.9321 0.3001 1
O O12 2 0.1238 0.9406 0.6798 1
O O13 2 0.1314 0.2018 0.0138 1
O O14 2 0.1750 0.5632 0.9595 1
O O15 2 0.1997 0.3383 0.1328 1
O O16 2 0.2258 0.8030 0.0736 1
O O17 2 0.2344 0.2986 0.7776 1
O O18 2 0.2746 0.6955 0.7196 1
O O19 2 0.2753 0.6798 0.3433 1
O O20 2 0.2837 0.1893 0.4450 1
O O21 2 0.3177 0.4343 0.5321 1
O O22 2 0.3783 0.0740 0.8431 1
O O23 2 0.3856 0.0649 0.2144 1
O O24 2 0.4064 0.8029 0.5127 1
O O25 2 0.4798 0.4508 0.9709 1
] | 1.694 | 0.046 | 0.4191 | 0.0509 |
MP | GdAl3(BO3)4 | data_[Gd6Al18B24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.2921]
_cell_length_b [9.3930]
_cell_length_c [16.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [GdAl3(BO3)4]
_chemical_formula_sum '[Gd6 Al18 B24 O72]'
_cell_volume [1119.1186]
_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
[
Gd Gd0 4 0.1700 0.0017 0.1681 1
Gd Gd1 2 0.0000 0.9309 0.5000 1
Al Al2 4 0.0377 0.7173 0.3146 1
Al Al3 4 0.1292 0.2155 0.3522 1
Al Al4 4 0.1671 0.5558 0.1657 1
Al Al5 4 0.2038 0.2239 0.9815 1
Al Al6 2 0.0000 0.3782 0.5000 1
B B7 4 0.0354 0.2795 0.8146 1
B B8 4 0.1299 0.7797 0.8522 1
B B9 4 0.1662 0.9950 0.6698 1
B B10 4 0.1670 0.4381 0.6633 1
B B11 4 0.2032 0.6536 0.4815 1
B B12 2 0.0000 0.5008 0.0000 1
B B13 2 0.0000 0.9446 0.0000 1
O O14 4 0.0077 0.7033 0.8029 1
O O15 4 0.0238 0.4242 0.8256 1
O O16 4 0.0320 0.0626 0.6233 1
O O17 4 0.0382 0.3631 0.6177 1
O O18 4 0.0682 0.2035 0.2409 1
O O19 4 0.0988 0.7283 0.4258 1
O O20 4 0.1245 0.5752 0.0493 1
O O21 4 0.1389 0.8764 0.0422 1
O O22 4 0.1394 0.9247 0.8414 1
O O23 4 0.1597 0.2048 0.8636 1
O O24 4 0.1646 0.5863 0.6678 1
O O25 4 0.1687 0.8468 0.6656 1
O O26 4 0.1741 0.2306 0.4698 1
O O27 4 0.1926 0.5092 0.4939 1
O O28 4 0.1982 0.8704 0.2909 1
O O29 4 0.2061 0.5704 0.2841 1
O O30 4 0.2335 0.7035 0.9077 1
O O31 2 0.0000 0.0928 0.0000 1
O O32 2 0.0000 0.3525 0.0000 1
] | 2.875 | 0.004 | 0.5382 | 0.0073 |
MP | HfO3F4 | data_[Hf4O12F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
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 [6.5996]
_cell_length_b [12.1214]
_cell_length_c [8.3795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfO3F4]
_chemical_formula_sum '[Hf4 O12 F16]'
_cell_volume [597.2219]
_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
[
Hf Hf0 4 0.2497 0.5476 0.4963 1
O O1 4 0.0227 0.6972 0.9015 1
O O2 4 0.1562 0.2490 0.1909 1
O O3 4 0.2140 0.7479 0.4957 1
F F4 4 0.0290 0.0855 0.9477 1
F F5 4 0.1036 0.5877 0.2459 1
F F6 4 0.4264 0.5941 0.7410 1
F F7 4 0.4490 0.0906 0.0266 1
] | 1.581 | 0.232 | 0.4046 | 0.1738 |
MP | LiCr2(MoO4)3 | data_[Li2Cr4Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [6.8368]
_cell_length_b [7.0329]
_cell_length_c [11.8018]
_cell_angle_alpha [77.5577]
_cell_angle_beta [85.6571]
_cell_angle_gamma [77.8778]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCr2(MoO4)3]
_chemical_formula_sum '[Li2 Cr4 Mo6 O24]'
_cell_volume [541.4978]
_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 0.3216 0.5629 0.4130 1
Cr Cr1 2 0.3024 0.1650 0.0225 1
Cr Cr2 2 0.3048 0.7699 0.6277 1
Mo Mo3 2 0.2032 0.2871 0.6867 1
Mo Mo4 2 0.2539 0.6991 0.9471 1
Mo Mo5 2 0.2545 0.0924 0.3525 1
O O6 2 0.0030 0.1893 0.0456 1
O O7 2 0.0069 0.7997 0.6407 1
O O8 2 0.0564 0.6395 0.3318 1
O O9 2 0.2474 0.2472 0.8358 1
O O10 2 0.2905 0.0537 0.6386 1
O O11 2 0.2919 0.4586 0.0395 1
O O12 2 0.2980 0.8499 0.4514 1
O O13 2 0.3201 0.0516 0.2116 1
O O14 2 0.3251 0.6807 0.7994 1
O O15 2 0.3368 0.4852 0.6045 1
O O16 2 0.3923 0.8584 0.0006 1
O O17 2 0.3939 0.2693 0.3857 1
] | 0.735 | 0.055 | 0.2621 | 0.0585 |
MP | Al2O3 | data_[Al8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [4.8465]
_cell_length_b [4.8465]
_cell_length_c [9.0859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al8 O12]'
_cell_volume [184.8215]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.3333 0.6667 0.9628 1
Al Al1 2 0.0000 0.0000 0.0000 1
Al Al2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0318 0.3552 0.3881 1
] | 5.492 | 0.082 | 0.6967 | 0.0798 |
MP | Li8Fe7(PO4)8 | data_[Li16Fe14P16O64]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.1339]
_cell_length_b [9.5324]
_cell_length_c [10.3730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li8Fe7(PO4)8]
_chemical_formula_sum '[Li16 Fe14 P16 O64]'
_cell_volume [1199.7855]
_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 0.1195 0.8686 0.5082 1
Li Li1 4 0.1202 0.6305 0.9830 1
Li Li2 4 0.1224 0.3804 0.5082 1
Li Li3 4 0.1224 0.1262 0.9990 1
Fe Fe4 4 0.2464 0.3867 0.7778 1
Fe Fe5 4 0.2479 0.8864 0.7824 1
Fe Fe6 2 0.0000 0.1326 0.7236 1
Fe Fe7 2 0.0000 0.3723 0.2126 1
Fe Fe8 2 0.0000 0.8633 0.2174 1
P P9 4 0.2489 0.3322 0.0954 1
P P10 4 0.2494 0.1677 0.5952 1
P P11 2 0.0000 0.0866 0.4033 1
P P12 2 0.0000 0.4148 0.9002 1
P P13 2 0.0000 0.5842 0.4019 1
P P14 2 0.0000 0.9156 0.9144 1
O O15 4 0.0995 0.5171 0.3208 1
O O16 4 0.1012 0.9822 0.8411 1
O O17 4 0.1025 0.0196 0.3350 1
O O18 4 0.1054 0.4766 0.8385 1
O O19 4 0.1373 0.2728 0.1579 1
O O20 4 0.1479 0.2350 0.6677 1
O O21 4 0.1510 0.7639 0.1694 1
O O22 4 0.1590 0.7450 0.6675 1
O O23 4 0.2476 0.2309 0.4574 1
O O24 4 0.2485 0.5062 0.6025 1
O O25 4 0.2488 0.7220 0.4532 1
O O26 4 0.2494 0.9927 0.0980 1
O O27 2 0.0000 0.0282 0.5432 1
O O28 2 0.0000 0.2490 0.3936 1
O O29 2 0.0000 0.2527 0.9016 1
O O30 2 0.0000 0.4743 0.0440 1
O O31 2 0.0000 0.5178 0.5350 1
O O32 2 0.0000 0.7450 0.3992 1
O O33 2 0.0000 0.7578 0.9254 1
O O34 2 0.0000 0.9882 0.0504 1
] | 0.251 | 0.223 | 0.1275 | 0.1689 |
MP | Na4Ca2SnP4 | data_[Na16Ca8Sn4P16]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.4496]
_cell_length_b [16.3825]
_cell_length_c [7.1319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Ca2SnP4]
_chemical_formula_sum '[Na16 Ca8 Sn4 P16]'
_cell_volume [1103.1248]
_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 0.0051 0.1447 0.7075 1
Na Na1 4 0.2118 0.0731 0.1880 1
Na Na2 4 0.2835 0.4228 0.7241 1
Na Na3 4 0.2985 0.2316 0.8805 1
Ca Ca4 4 0.2044 0.2642 0.3870 1
Ca Ca5 4 0.4927 0.0276 0.8793 1
Sn Sn6 4 0.0060 0.3326 0.9976 1
P P7 4 0.0048 0.3380 0.6414 1
P P8 4 0.2143 0.4101 0.1412 1
P P9 4 0.2840 0.0912 0.5895 1
P P10 4 0.4950 0.3114 0.6123 1
] | 0.921 | 0.004 | 0.3001 | 0.0073 |
MP | TlCO2 | data_[Tl4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8118]
_cell_length_b [6.0062]
_cell_length_c [6.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlCO2]
_chemical_formula_sum '[Tl4 C4 O8]'
_cell_volume [280.1297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1958 0.5536 0.8154 1
C C1 4 0.4293 0.0921 0.9464 1
O O2 4 0.2441 0.0728 0.9466 1
O O3 4 0.4889 0.7491 0.1330 1
] | 2.885 | 0.042 | 0.539 | 0.0474 |
MP | Eu2Be2SiO7 | data_[Eu4Be4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.4472]
_cell_length_b [7.4472]
_cell_length_c [4.9295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Eu2Be2SiO7]
_chemical_formula_sum '[Eu4 Be4 Si2 O14]'
_cell_volume [273.3898]
_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
[
Eu Eu0 4 0.1614 0.3386 0.5037 1
Be Be1 4 0.1362 0.6362 0.0447 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0770 0.8355 0.1908 1
O O4 4 0.1394 0.6394 0.7147 1
O O5 2 0.0000 0.5000 0.1752 1
] | 0.006 | 0.075 | 0.007 | 0.0745 |
MP | Na3CuPCO7 | data_[Na6Cu2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2902]
_cell_length_b [6.5190]
_cell_length_c [9.0564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3CuPCO7]
_chemical_formula_sum '[Na6 Cu2 P2 C2 O14]'
_cell_volume [311.7971]
_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 0.2425 0.5056 0.7265 1
Na Na1 2 0.2170 0.2500 0.0839 1
Cu Cu2 2 0.2410 0.7500 0.3469 1
P P3 2 0.3073 0.2500 0.4187 1
C C4 2 0.2915 0.7500 0.0525 1
O O5 4 0.2392 0.0614 0.3170 1
O O6 2 0.0962 0.7500 0.1360 1
O O7 2 0.1692 0.2500 0.5619 1
O O8 2 0.2462 0.7500 0.9108 1
O O9 2 0.3971 0.7500 0.5475 1
O O10 2 0.4819 0.2500 0.8873 1
] | 0.221 | 0.008 | 0.1163 | 0.0128 |
MP | Na5Fe2P2(CO7)2 | data_[Na10Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.9811]
_cell_length_b [6.6710]
_cell_length_c [10.4542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Na5Fe2P2(CO7)2]
_chemical_formula_sum '[Na10 Fe4 P4 C4 O28]'
_cell_volume [626.3313]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0750 0.2503 0.6137 1
Na Na1 2 0.0890 0.2583 0.1236 1
Na Na2 2 0.2603 0.0113 0.3686 1
Na Na3 2 0.2646 0.0029 0.8809 1
Na Na4 2 0.2651 0.4953 0.8788 1
Fe Fe5 2 0.3482 0.7454 0.1168 1
Fe Fe6 2 0.3526 0.7418 0.6011 1
P P7 2 0.4147 0.2489 0.6443 1
P P8 2 0.4229 0.2485 0.1481 1
C C9 2 0.0541 0.7553 0.1335 1
C C10 2 0.0721 0.7495 0.6367 1
O O11 2 0.0682 0.2326 0.3511 1
O O12 2 0.0897 0.2497 0.8578 1
O O13 2 0.1175 0.7473 0.0208 1
O O14 2 0.1351 0.7629 0.5248 1
O O15 2 0.1365 0.7662 0.2349 1
O O16 2 0.1648 0.7522 0.7348 1
O O17 2 0.3177 0.4384 0.6157 1
O O18 2 0.3225 0.0617 0.6025 1
O O19 2 0.3230 0.4301 0.1157 1
O O20 2 0.3236 0.0630 0.1190 1
O O21 2 0.4297 0.7487 0.9271 1
O O22 2 0.4347 0.7599 0.4275 1
O O23 2 0.4447 0.2402 0.7901 1
O O24 2 0.4663 0.2420 0.2945 1
] | 1.398 | 0.01 | 0.3793 | 0.0152 |
MP | Sr4BrN2Cl | data_[Sr4Br1N2Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8199]
_cell_length_b [3.9382]
_cell_length_c [7.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3891]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr4BrN2Cl]
_chemical_formula_sum '[Sr4 Br1 N2 Cl1]'
_cell_volume [195.0674]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2261 0.0000 0.6843 1
Sr Sr1 2 0.2692 0.5000 0.3137 1
Br Br2 1 0.5000 0.5000 0.0000 1
N N3 1 0.0000 0.5000 0.5000 1
N N4 1 0.5000 0.0000 0.5000 1
Cl Cl5 1 0.0000 0.0000 0.0000 1
] | 1.894 | 0.004 | 0.4432 | 0.0073 |
MP | Ti6CCl14 | data_[Ti24C4Cl56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.5643]
_cell_length_b [12.8967]
_cell_length_c [11.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti6CCl14]
_chemical_formula_sum '[Ti24 C4 Cl56]'
_cell_volume [1949.4235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 16 0.1133 0.0625 0.6160 1
Ti Ti1 8 0.0000 0.1348 0.4023 1
C C2 4 0.0000 0.0000 0.5000 1
Cl Cl3 16 0.1210 0.0884 0.2587 1
Cl Cl4 16 0.1220 0.2259 0.5120 1
Cl Cl5 8 0.0000 0.1420 0.7585 1
Cl Cl6 8 0.2475 0.5000 0.0000 1
Cl Cl7 8 0.2500 0.1388 0.7500 1
] | 0.974 | 0.0 | 0.3101 | 0.0 |
MP | Tb4MgNi | data_[Tb64Mg16Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.6425]
_cell_length_b [13.6425]
_cell_length_c [13.6425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Tb4MgNi]
_chemical_formula_sum '[Tb64 Mg16 Ni16]'
_cell_volume [2539.0854]
_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
[
Tb Tb0 24 0.0000 0.0000 0.1843 1
Tb Tb1 24 0.0619 0.2500 0.7500 1
Tb Tb2 16 0.0961 0.4039 0.0961 1
Mg Mg3 16 0.1697 0.1697 0.1697 1
Ni Ni4 16 0.1085 0.1085 0.6085 1
] | 0.012 | 0.0 | 0.0122 | 0.0 |
MP | CsTmCdTe3 | data_[Cs4Tm4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5155]
_cell_length_b [17.3747]
_cell_length_c [11.8187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsTmCdTe3]
_chemical_formula_sum '[Cs4 Tm4 Cd4 Te12]'
_cell_volume [927.2421]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2487 0.7500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4621 0.2500 1
Te Te3 8 0.0000 0.3811 0.0439 1
Te Te4 4 0.0000 0.0646 0.2500 1
] | 1.548 | 0.0 | 0.4002 | 0.0 |
MP | Sn4SF6 | data_[Sn16S4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.6817]
_cell_length_b [12.5695]
_cell_length_c [8.8955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sn4SF6]
_chemical_formula_sum '[Sn16 S4 F24]'
_cell_volume [970.7173]
_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 8 0.2275 0.4149 0.1679 1
Sn Sn1 4 0.0000 0.1505 0.0590 1
Sn Sn2 4 0.0000 0.3200 0.6470 1
S S3 4 0.0000 0.3366 0.9380 1
F F4 8 0.1745 0.0929 0.8968 1
F F5 8 0.2488 0.2428 0.1747 1
F F6 4 0.0000 0.1490 0.6126 1
F F7 4 0.0000 0.3838 0.2839 1
] | 2.595 | 0.045 | 0.5142 | 0.0501 |
MP | SrLaTaNiO6 | data_[Sr4La4Ta4Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.0069]
_cell_length_b [8.0069]
_cell_length_c [8.0069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrLaTaNiO6]
_chemical_formula_sum '[Sr4 La4 Ta4 Ni4 O24]'
_cell_volume [513.3318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
La La1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.2500 0.2500 0.7500 1
Ni Ni3 4 0.2500 0.2500 0.2500 1
O O4 24 0.0030 0.2500 0.7500 1
] | 2.675 | 0.061 | 0.5213 | 0.0635 |
MP | CsB3H8 | data_[Cs4B12H32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4935]
_cell_length_b [8.7380]
_cell_length_c [9.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsB3H8]
_chemical_formula_sum '[Cs4 B12 H32]'
_cell_volume [597.2471]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3221 0.2500 1
B B1 8 0.0000 0.2776 0.6513 1
B B2 4 0.0000 0.1026 0.7500 1
H H3 16 0.1323 0.3365 0.6056 1
H H4 8 0.0000 0.1452 0.5942 1
H H5 8 0.1355 0.0276 0.7500 1
] | 5.958 | 0.006 | 0.7173 | 0.0101 |
MP | C3F5 | data_[C24F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [9.7699]
_cell_length_b [7.3122]
_cell_length_c [12.1088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C3F5]
_chemical_formula_sum '[C24 F40]'
_cell_volume [789.9830]
_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
[
C C0 4 0.1470 0.1316 0.8455 1
C C1 4 0.1975 0.5453 0.4139 1
C C2 4 0.2391 0.1819 0.7702 1
C C3 4 0.2711 0.0112 0.7080 1
C C4 4 0.2870 0.6674 0.3935 1
C C5 4 0.3524 0.6421 0.3015 1
F F6 4 0.0031 0.6199 0.7320 1
F F7 4 0.1369 0.5552 0.1261 1
F F8 4 0.1430 0.5757 0.4972 1
F F9 4 0.1588 0.2282 0.4239 1
F F10 4 0.1634 0.1907 0.1853 1
F F11 4 0.3257 0.6762 0.9557 1
F F12 4 0.3434 0.6975 0.7407 1
F F13 4 0.3561 0.0587 0.6475 1
F F14 4 0.3731 0.2436 0.3467 1
F F15 4 0.4969 0.0988 0.1408 1
] | 4.573 | 0.233 | 0.6509 | 0.1743 |
MP | H16Ru3C6(Cl3O7)2 | data_[H16Ru3C6Cl6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6471]
_cell_length_b [7.4007]
_cell_length_c [15.1959]
_cell_angle_alpha [91.9137]
_cell_angle_beta [98.7599]
_cell_angle_gamma [116.1464]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H16Ru3C6(Cl3O7)2]
_chemical_formula_sum '[H16 Ru3 C6 Cl6 O14]'
_cell_volume [658.9382]
_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
[
H H0 2 0.0509 0.0846 0.6792 1
H H1 2 0.0990 0.5140 0.6212 1
H H2 2 0.2228 0.7670 0.5226 1
H H3 2 0.2259 0.3309 0.4202 1
H H4 2 0.2585 0.3972 0.5230 1
Ru Ru5 2 0.2588 0.3887 0.1778 1
H H6 2 0.2778 0.8672 0.4325 1
H H7 2 0.2954 0.1564 0.6568 1
H H8 2 0.3627 0.6504 0.6416 1
Ru Ru9 1 0.0000 0.0000 0.5000 1
C C10 2 0.0620 0.7708 0.8344 1
C C11 2 0.2237 0.5887 0.1122 1
C C12 2 0.2684 0.2481 0.0742 1
Cl Cl13 2 0.2733 0.5766 0.3196 1
Cl Cl14 2 0.3171 0.1379 0.2666 1
Cl Cl15 2 0.3290 0.4180 0.8068 1
O O16 2 0.1364 0.0519 0.6395 1
O O17 2 0.2006 0.7084 0.0705 1
O O18 2 0.2305 0.5797 0.5917 1
O O19 2 0.2391 0.8862 0.4903 1
O O20 2 0.2514 0.2890 0.4800 1
O O21 2 0.2563 0.8709 0.8446 1
O O22 2 0.2774 0.1634 0.0110 1
] | 0.481 | 0.069 | 0.1999 | 0.0698 |
MP | Zn(GaS2)2 | data_[Zn3Ga6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7199]
_cell_length_b [3.7199]
_cell_length_c [37.2721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn3 Ga6 S12]'
_cell_volume [446.6703]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Ga Ga1 6 0.0000 0.0000 0.2387 1
S S2 6 0.0000 0.0000 0.1207 1
S S3 6 0.0000 0.0000 0.2992 1
] | 0.647 | 0.095 | 0.2421 | 0.0893 |
MP | Mg4GeN4 | data_[Mg16Ge4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.3902]
_cell_length_b [10.7233]
_cell_length_c [8.2826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Mg4GeN4]
_chemical_formula_sum '[Mg16 Ge4 N16]'
_cell_volume [478.7409]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1808 0.1407 0.8823 1
Mg Mg1 4 0.2255 0.2500 0.2500 1
Mg Mg2 4 0.2500 0.0000 0.5436 1
Ge Ge3 4 0.2500 0.0000 0.2112 1
N N4 8 0.0313 0.6029 0.1587 1
N N5 8 0.0521 0.1203 0.1115 1
] | 1.261 | 0.192 | 0.3587 | 0.1514 |
MP | LiThF5 | data_[Li16Th16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [15.2367]
_cell_length_b [15.2367]
_cell_length_c [6.7117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiThF5]
_chemical_formula_sum '[Li16 Th16 F80]'
_cell_volume [1558.1794]
_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
[
Li Li0 16 0.0644 0.4185 0.8958 1
Th Th1 16 0.0609 0.3059 0.3738 1
F F2 16 0.0379 0.3019 0.9999 1
F F3 16 0.0486 0.4206 0.6050 1
F F4 16 0.0674 0.1088 0.9506 1
F F5 16 0.0712 0.2056 0.6295 1
F F6 16 0.1576 0.2027 0.2431 1
] | 6.514 | 0.0 | 0.7399 | 0.0 |
MP | NaNdCoWO6 | data_[Na2Nd2Co2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5433]
_cell_length_b [5.6095]
_cell_length_c [7.9556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaNdCoWO6]
_chemical_formula_sum '[Na2 Nd2 Co2 W2 O12]'
_cell_volume [247.3779]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2546 0.4998 0.5001 1
Nd Nd1 2 0.2414 0.4405 0.0011 1
Co Co2 2 0.2504 0.9779 0.7442 1
W W3 2 0.2553 0.9849 0.2632 1
O O4 2 0.0230 0.6945 0.8077 1
O O5 2 0.0421 0.7180 0.1921 1
O O6 2 0.1701 0.9619 0.4895 1
O O7 2 0.3378 0.0087 0.0070 1
O O8 2 0.4363 0.2756 0.2811 1
O O9 2 0.4657 0.2897 0.7223 1
] | 2.446 | 0.0 | 0.5005 | 0.0 |
MP | CrPO5 | data_[Cr4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0472]
_cell_length_b [7.2938]
_cell_length_c [7.3768]
_cell_angle_alpha [88.0743]
_cell_angle_beta [69.0910]
_cell_angle_gamma [89.6976]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrPO5]
_chemical_formula_sum '[Cr4 P4 O20]'
_cell_volume [353.9927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.1995 0.2160 0.0525 1
Cr Cr1 2 0.3062 0.7201 0.4571 1
P P2 2 0.0211 0.5872 0.2432 1
P P3 2 0.4719 0.9138 0.7597 1
O O4 2 0.0401 0.1133 0.2337 1
O O5 2 0.0409 0.3116 0.9119 1
O O6 2 0.1072 0.7357 0.3408 1
O O7 2 0.1621 0.5129 0.6071 1
O O8 2 0.1984 0.4521 0.1489 1
O O9 2 0.2870 0.0373 0.8585 1
O O10 2 0.3554 0.9733 0.3937 1
O O11 2 0.3969 0.7557 0.6668 1
O O12 2 0.4482 0.1786 0.0902 1
O O13 2 0.4935 0.6331 0.2958 1
] | 1.619 | 0.051 | 0.4095 | 0.0552 |
MP | UPb(SeO4)2 | data_[U4Pb4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [12.1930]
_cell_length_b [5.8897]
_cell_length_c [11.4751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [UPb(SeO4)2]
_chemical_formula_sum '[U4 Pb4 Se8 O32]'
_cell_volume [824.0641]
_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
[
U U0 4 0.2510 0.0003 0.2248 1
Pb Pb1 2 0.0000 0.0506 0.9789 1
Pb Pb2 2 0.5000 0.4860 0.7762 1
Se Se3 4 0.2343 0.3745 0.4499 1
Se Se4 2 0.0000 0.4016 0.7153 1
Se Se5 2 0.5000 0.1399 0.0308 1
O O6 4 0.1094 0.2493 0.7767 1
O O7 4 0.1479 0.1644 0.3908 1
O O8 4 0.1562 0.1695 0.1345 1
O O9 4 0.2798 0.2552 0.5782 1
O O10 4 0.3351 0.3097 0.3469 1
O O11 4 0.3429 0.1727 0.8153 1
O O12 4 0.3933 0.1624 0.1314 1
O O13 2 0.0000 0.3218 0.5727 1
O O14 2 0.5000 0.4097 0.9785 1
] | 1.694 | 0.0 | 0.4191 | 0.0 |
MP | RbMoPO6 | data_[Rb16Mo16P16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Fddd]
_cell_length_a [11.2176]
_cell_length_b [12.7076]
_cell_length_c [16.1272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [RbMoPO6]
_chemical_formula_sum '[Rb16 Mo16 P16 O96]'
_cell_volume [2298.9109]
_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 16 0.0466 0.2500 0.2500 1
Mo Mo1 16 0.0000 0.2190 0.5000 1
P P2 16 0.0000 0.0000 0.3675 1
O O3 32 0.0557 0.1932 0.0723 1
O O4 32 0.0605 0.0859 0.4192 1
O O5 32 0.0929 0.4459 0.8085 1
] | 2.837 | 0.0 | 0.535 | 0.0 |
MP | PmBr3 | data_[Pm2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.5381]
_cell_length_b [10.5381]
_cell_length_c [3.8720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PmBr3]
_chemical_formula_sum '[Pm2 Br6]'
_cell_volume [372.3816]
_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
[
Pm Pm0 2 0.3333 0.6667 0.7500 1
Br Br1 6 0.2149 0.4299 0.2500 1
] | 2.881 | 0.0 | 0.5387 | 0.0 |
MP | Na2Ga2GeS6 | data_[Na16Ga16Ge8S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.6242]
_cell_length_b [23.0012]
_cell_length_c [7.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na2Ga2GeS6]
_chemical_formula_sum '[Na16 Ga16 Ge8 S48]'
_cell_volume [2145.3797]
_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 16 0.0826 0.2952 0.0898 1
Ga Ga1 16 0.1135 0.3839 0.5545 1
Ge Ge2 8 0.0000 0.0000 0.3329 1
S S3 16 0.0464 0.0745 0.5091 1
S S4 16 0.0611 0.1367 0.0231 1
S S5 16 0.1088 0.2279 0.4100 1
] | 2.622 | 0.0 | 0.5166 | 0.0 |
MP | KC10 | data_[K12C120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [11.5405]
_cell_length_b [11.5405]
_cell_length_c [11.5405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [KC10]
_chemical_formula_sum '[K12 C120]'
_cell_volume [1537.0000]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 12 0.0000 0.2205 0.5000 1
C C1 48 0.0626 0.2012 0.2255 1
C C2 48 0.1015 0.2642 0.8754 1
C C3 24 0.0000 0.3035 0.0620 1
] | 0.651 | 0.247 | 0.243 | 0.1818 |
MP | Li2Fe3WO8 | data_[Li8Fe12W4O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.9591]
_cell_length_b [10.2611]
_cell_length_c [9.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Fe3WO8]
_chemical_formula_sum '[Li8 Fe12 W4 O32]'
_cell_volume [587.3829]
_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 0.0066 0.3336 0.5943 1
Li Li1 4 0.4926 0.4998 0.5095 1
Fe Fe2 4 0.2427 0.4158 0.2851 1
Fe Fe3 4 0.2522 0.0842 0.7854 1
Fe Fe4 4 0.4972 0.3284 0.7857 1
W W5 4 0.0005 0.3307 0.0124 1
O O6 4 0.0157 0.3313 0.3860 1
O O7 4 0.0190 0.4796 0.1465 1
O O8 4 0.2220 0.2567 0.1573 1
O O9 4 0.2400 0.4081 0.9055 1
O O10 4 0.2467 0.0936 0.4185 1
O O11 4 0.2924 0.2497 0.6498 1
O O12 4 0.4842 0.4960 0.6999 1
O O13 4 0.4881 0.3297 0.4103 1
] | 1.632 | 0.059 | 0.4112 | 0.0618 |
MP | K3Gd(BO3)2 | data_[K12Gd4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0639]
_cell_length_b [7.1303]
_cell_length_c [11.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K3Gd(BO3)2]
_chemical_formula_sum '[K12 Gd4 B8 O24]'
_cell_volume [726.1646]
_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 0.1995 0.5043 0.4022 1
K K1 4 0.0611 0.7500 0.1305 1
Gd Gd2 4 0.1259 0.7500 0.6687 1
B B3 4 0.0624 0.2500 0.1266 1
B B4 4 0.0890 0.2500 0.6161 1
O O5 8 0.1285 0.0800 0.6697 1
O O6 4 0.0081 0.2500 0.5101 1
O O7 4 0.0888 0.7500 0.8841 1
O O8 4 0.1214 0.2500 0.2427 1
O O9 4 0.1614 0.2500 0.0333 1
] | 2.697 | 0.0 | 0.5232 | 0.0 |
MP | LiV2P3O11 | data_[Li4V8P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.6874]
_cell_length_b [8.7011]
_cell_length_c [8.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiV2P3O11]
_chemical_formula_sum '[Li4 V8 P12 O44]'
_cell_volume [815.3892]
_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 0.2491 0.7656 0.2607 1
V V1 4 0.1239 0.2388 0.2915 1
V V2 4 0.1241 0.7616 0.7925 1
P P3 4 0.1120 0.4365 0.9642 1
P P4 4 0.1125 0.5644 0.4647 1
P P5 2 0.0000 0.0433 0.5000 1
P P6 2 0.0000 0.9565 0.0000 1
O O7 4 0.0582 0.3293 0.8140 1
O O8 4 0.0599 0.6710 0.3145 1
O O9 4 0.0693 0.9458 0.6565 1
O O10 4 0.0702 0.0530 0.1575 1
O O11 4 0.1027 0.1489 0.4841 1
O O12 4 0.1031 0.8515 0.9848 1
O O13 4 0.1863 0.5710 0.9421 1
O O14 4 0.1870 0.4276 0.4468 1
O O15 4 0.1881 0.3441 0.1264 1
O O16 4 0.1885 0.6566 0.6269 1
O O17 2 0.0000 0.4896 0.5000 1
O O18 2 0.0000 0.5120 0.0000 1
] | 1.822 | 0.038 | 0.4348 | 0.0438 |
MP | Tb12Ge5S28 | data_[Tb12Ge5S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.9140]
_cell_length_b [11.4493]
_cell_length_c [11.4544]
_cell_angle_alpha [96.9442]
_cell_angle_beta [115.6396]
_cell_angle_gamma [115.6502]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb12Ge5S28]
_chemical_formula_sum '[Tb12 Ge5 S28]'
_cell_volume [977.7062]
_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
[
Tb Tb0 1 0.0624 0.9327 0.2973 1
Tb Tb1 1 0.0824 0.3160 0.4488 1
Tb Tb2 1 0.0998 0.7542 0.9775 1
Tb Tb3 1 0.3993 0.7459 0.5255 1
Tb Tb4 1 0.4138 0.1805 0.0510 1
Tb Tb5 1 0.4303 0.5663 0.1990 1
Tb Tb6 1 0.5823 0.8042 0.9263 1
Tb Tb7 1 0.5870 0.4625 0.8088 1
Tb Tb8 1 0.6313 0.2663 0.4975 1
Tb Tb9 1 0.8706 0.2338 0.9967 1
Tb Tb10 1 0.9162 0.0368 0.6928 1
Tb Tb11 1 0.9206 0.6977 0.5733 1
Ge Ge12 1 0.1664 0.5000 0.8324 1
Ge Ge13 1 0.2369 0.2371 0.2374 1
Ge Ge14 1 0.4107 0.0804 0.7461 1
Ge Ge15 1 0.6650 0.9977 0.3323 1
Ge Ge16 1 0.9160 0.5796 0.2477 1
S S17 1 0.0270 0.5455 0.4473 1
S S18 1 0.0825 0.9146 0.8207 1
S S19 1 0.0883 0.5051 0.9893 1
S S20 1 0.1593 0.2449 0.0022 1
S S21 1 0.1619 0.7334 0.2578 1
S S22 1 0.1839 0.4226 0.2738 1
S S23 1 0.2154 0.6977 0.7966 1
S S24 1 0.2239 0.8896 0.5573 1
S S25 1 0.2873 0.0443 0.2019 1
S S26 1 0.3042 0.2090 0.7821 1
S S27 1 0.3175 0.2288 0.4657 1
S S28 1 0.4011 0.5659 0.6614 1
S S29 1 0.4384 0.5372 0.9573 1
S S30 1 0.4745 0.8143 0.1357 1
S S31 1 0.5310 0.0439 0.9446 1
S S32 1 0.5398 0.3927 0.3027 1
S S33 1 0.5862 0.0059 0.4873 1
S S34 1 0.6455 0.2418 0.7488 1
S S35 1 0.6486 0.7442 0.4834 1
S S36 1 0.6908 0.9510 0.7829 1
S S37 1 0.7137 0.1975 0.2965 1
S S38 1 0.7232 0.3903 0.0562 1
S S39 1 0.7921 0.5317 0.6963 1
S S40 1 0.8019 0.6978 0.2931 1
S S41 1 0.8320 0.7368 0.9998 1
S S42 1 0.9237 0.0807 0.1661 1
S S43 1 0.9398 0.0389 0.4547 1
S S44 1 0.9763 0.3028 0.6486 1
] | 0.97 | 0.016 | 0.3094 | 0.0221 |
MP | ZnAs2C12(NF)12 | data_[Zn3As6C36N36F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
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 [R-3]
_cell_length_a [9.6085]
_cell_length_b [9.6085]
_cell_length_c [23.9591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnAs2C12(NF)12]
_chemical_formula_sum '[Zn3 As6 C36 N36 F36]'
_cell_volume [1915.6175]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
As As1 6 0.0000 0.0000 0.3642 1
C C2 18 0.0223 0.2612 0.2197 1
C C3 18 0.0277 0.4148 0.5876 1
N N4 18 0.0412 0.2005 0.9485 1
N N5 18 0.0910 0.5295 0.8555 1
F F6 18 0.0390 0.8729 0.3209 1
F F7 18 0.0429 0.8748 0.5934 1
] | 4.05 | 0.326 | 0.6208 | 0.2213 |
MP | Na3BiBAsO7 | data_[Na6Bi2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4033]
_cell_length_b [7.3337]
_cell_length_c [9.4821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3BiBAsO7]
_chemical_formula_sum '[Na6 Bi2 B2 As2 O14]'
_cell_volume [375.6761]
_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 0.2453 0.5100 0.2356 1
Na Na1 2 0.2420 0.2500 0.9338 1
Bi Bi2 2 0.2318 0.7500 0.6619 1
B B3 2 0.2703 0.7500 0.9467 1
As As4 2 0.2967 0.2500 0.5972 1
O O5 4 0.1844 0.0671 0.6931 1
O O6 2 0.0401 0.7500 0.8710 1
O O7 2 0.2075 0.2500 0.4201 1
O O8 2 0.2875 0.7500 0.0883 1
O O9 2 0.3870 0.7500 0.3995 1
O O10 2 0.4807 0.7500 0.8595 1
] | 3.284 | 0.023 | 0.5698 | 0.0295 |
MP | Ho2Pt2O7 | data_[Ho16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2621]
_cell_length_b [10.2621]
_cell_length_c [10.2621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2Pt2O7]
_chemical_formula_sum '[Ho16 Pt16 O56]'
_cell_volume [1080.6937]
_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
[
Ho Ho0 16 0.1250 0.1250 0.1250 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2832 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.507 | 0.0 | 0.3946 | 0.0 |
MP | Ba3Sr(SnO3)4 | data_[Ba3Sr1Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.1714]
_cell_length_b [5.9011]
_cell_length_c [11.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ba3Sr(SnO3)4]
_chemical_formula_sum '[Ba3 Sr1 Sn4 O12]'
_cell_volume [290.4422]
_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 0.0000 0.2497 1
Ba Ba1 1 0.5000 0.5000 0.5000 1
Sr Sr2 1 0.5000 0.5000 0.0000 1
Sn Sn3 2 0.0000 0.5000 0.2492 1
Sn Sn4 1 0.0000 0.0000 0.0000 1
Sn Sn5 1 0.0000 0.0000 0.5000 1
O O6 4 0.0000 0.2501 0.3748 1
O O7 4 0.0000 0.2526 0.1234 1
O O8 2 0.5000 0.5000 0.2484 1
O O9 1 0.5000 0.0000 0.0000 1
O O10 1 0.5000 0.0000 0.5000 1
] | 0.51 | 0.013 | 0.2077 | 0.0188 |
MP | K2AsPCO7 | data_[K4As2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0427]
_cell_length_b [6.8470]
_cell_length_c [9.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2AsPCO7]
_chemical_formula_sum '[K4 As2 P2 C2 O14]'
_cell_volume [404.9060]
_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 0.2556 0.5128 0.2329 1
As As1 2 0.1756 0.7500 0.6330 1
P P2 2 0.2488 0.2500 0.5877 1
C C3 2 0.2911 0.7500 0.8987 1
O O4 4 0.1576 0.0664 0.6557 1
O O5 2 0.0927 0.7500 0.8085 1
O O6 2 0.1352 0.2500 0.4278 1
O O7 2 0.2751 0.7500 0.0231 1
O O8 2 0.4662 0.7500 0.8398 1
O O9 2 0.4987 0.2500 0.5870 1
] | 4.081 | 0.014 | 0.6227 | 0.0199 |
MP | CsSi2HO5 | data_[Cs4Si8H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.0492]
_cell_length_b [8.9841]
_cell_length_c [13.0407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsSi2HO5]
_chemical_formula_sum '[Cs4 Si8 H4 O20]'
_cell_volume [591.5619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0671 0.7500 0.9418 1
Si Si1 8 0.0302 0.0712 0.6835 1
H H2 4 0.0000 0.0000 0.5000 1
O O3 8 0.1035 0.5252 0.5836 1
O O4 8 0.2262 0.0333 0.7779 1
O O5 4 0.0469 0.2500 0.6541 1
] | 4.792 | 0.005 | 0.6625 | 0.0088 |
MP | Na2B4O7 | data_[Na12B24O42]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8510]
_cell_length_b [9.7300]
_cell_length_c [13.4474]
_cell_angle_alpha [104.3633]
_cell_angle_beta [91.9777]
_cell_angle_gamma [106.3261]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2B4O7]
_chemical_formula_sum '[Na12 B24 O42]'
_cell_volume [828.1103]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0770 0.8917 0.7998 1
Na Na1 2 0.1341 0.9071 0.2978 1
Na Na2 2 0.2977 0.5955 0.4774 1
Na Na3 2 0.3275 0.5986 0.9697 1
Na Na4 2 0.4196 0.1720 0.6213 1
Na Na5 2 0.4474 0.1466 0.1139 1
B B6 2 0.0845 0.8452 0.5751 1
B B7 2 0.1200 0.8157 0.0453 1
B B8 2 0.1297 0.3366 0.5837 1
B B9 2 0.1792 0.3351 0.0882 1
B B10 2 0.2262 0.3898 0.7753 1
B B11 2 0.2349 0.2197 0.9033 1
B B12 2 0.2433 0.5979 0.7000 1
B B13 2 0.2915 0.4018 0.2808 1
B B14 2 0.2955 0.2467 0.4205 1
B B15 2 0.3045 0.6028 0.1993 1
B B16 2 0.4263 0.8732 0.6731 1
B B17 2 0.4581 0.8782 0.1686 1
O O18 2 0.0050 0.1408 0.8829 1
O O19 2 0.0430 0.7312 0.9456 1
O O20 2 0.0712 0.7510 0.4778 1
O O21 2 0.0865 0.1390 0.3766 1
O O22 2 0.1351 0.2896 0.6830 1
O O23 2 0.1440 0.4990 0.6087 1
O O24 2 0.2197 0.2976 0.1877 1
O O25 2 0.2306 0.5011 0.1060 1
O O26 2 0.2708 0.3562 0.8638 1
O O27 2 0.2720 0.9315 0.6290 1
O O28 2 0.2826 0.5435 0.7839 1
O O29 2 0.2991 0.3079 0.5314 1
O O30 2 0.3027 0.2726 0.0150 1
O O31 2 0.3028 0.7489 0.7193 1
O O32 2 0.3257 0.5539 0.2879 1
O O33 2 0.3311 0.8531 0.0661 1
O O34 2 0.3311 0.3729 0.3712 1
O O35 2 0.3340 0.1147 0.8501 1
O O36 2 0.3593 0.7539 0.2181 1
O O37 2 0.4415 0.0142 0.2392 1
O O38 2 0.4588 0.1781 0.4090 1
] | 4.851 | 0.002 | 0.6656 | 0.0042 |
MP | Li2Ti6Zn3O16 | data_[Li4Ti12Zn6O32]
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
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.4561]
_cell_length_b [8.4625]
_cell_length_c [8.4621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4437]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Ti6Zn3O16]
_chemical_formula_sum '[Li4 Ti12 Zn6 O32]'
_cell_volume [605.5296]
_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 0.2530 0.0044 0.4980 1
Li Li1 2 0.3743 0.8754 0.8746 1
Ti Ti2 2 0.1113 0.3728 0.6124 1
Ti Ti3 2 0.1230 0.1155 0.8590 1
Ti Ti4 2 0.1311 0.8662 0.1344 1
Ti Ti5 2 0.3651 0.6379 0.6182 1
Ti Ti6 2 0.3751 0.3807 0.3710 1
Ti Ti7 2 0.3809 0.1251 0.1236 1
Zn Zn8 2 0.0014 0.2449 0.2462 1
Zn Zn9 2 0.2478 0.4990 0.9962 1
Zn Zn10 2 0.4945 0.2513 0.7480 1
O O11 2 0.1055 0.8870 0.3568 1
O O12 2 0.1084 0.6451 0.1127 1
O O13 2 0.1105 0.3611 0.8637 1
O O14 2 0.1218 0.8937 0.8890 1
O O15 2 0.1373 0.1455 0.6459 1
O O16 2 0.1407 0.1100 0.1124 1
O O17 2 0.1421 0.3618 0.3926 1
O O18 2 0.1463 0.6062 0.6401 1
O O19 2 0.3582 0.8884 0.1270 1
O O20 2 0.3598 0.1287 0.8949 1
O O21 2 0.3628 0.3888 0.6092 1
O O22 2 0.3715 0.3619 0.1422 1
O O23 2 0.3883 0.6054 0.3908 1
O O24 2 0.3907 0.1407 0.3568 1
O O25 2 0.3908 0.8556 0.6230 1
O O26 2 0.3942 0.6218 0.8617 1
] | 2.909 | 0.001 | 0.5409 | 0.0024 |
MP | AsN(OF3)2 | data_[As2N2O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3573]
_cell_length_b [7.3597]
_cell_length_c [5.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsN(OF3)2]
_chemical_formula_sum '[As2 N2 O4 F12]'
_cell_volume [265.3392]
_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
[
As As0 2 0.0000 0.0000 0.0000 1
N N1 2 0.0000 0.5000 0.5000 1
O O2 4 0.1702 0.5000 0.4571 1
F F3 8 0.0001 0.1700 0.7793 1
F F4 4 0.2192 0.5000 0.9583 1
] | 2.761 | 0.011 | 0.5286 | 0.0164 |
MP | K2Cd2(SO4)3 | data_[K8Cd8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
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 [10.4812]
_cell_length_b [10.4812]
_cell_length_c [10.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Cd2(SO4)3]
_chemical_formula_sum '[K8 Cd8 S12 O48]'
_cell_volume [1151.4111]
_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 0.0541 0.0541 0.0541 1
K K1 4 0.1884 0.3116 0.6884 1
Cd Cd2 4 0.0824 0.9176 0.4176 1
Cd Cd3 4 0.1733 0.6733 0.8267 1
S S4 12 0.0104 0.2305 0.3751 1
O O5 12 0.0103 0.0999 0.3167 1
O O6 12 0.0189 0.0833 0.7366 1
O O7 12 0.0289 0.8255 0.2220 1
O O8 12 0.0746 0.8598 0.7617 1
] | 3.803 | 0.005 | 0.6054 | 0.0088 |
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