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 | Li4Ni3(OF3)2 | data_[Li4Ni3O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1331]
_cell_length_b [5.1572]
_cell_length_c [5.8969]
_cell_angle_alpha [89.5761]
_cell_angle_beta [72.9377]
_cell_angle_gamma [79.9737]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Ni3(OF3)2]
_chemical_formula_sum '[Li4 Ni3 O2 F6]'
_cell_volume [146.7962]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4853 0.7301 0.6223 1
Li Li1 2 0.4868 0.7625 0.1363 1
Ni Ni2 2 0.0023 0.5011 0.2610 1
Ni Ni3 1 0.0000 0.0000 0.5000 1
O O4 2 0.2300 0.6400 0.4420 1
F F5 2 0.2507 0.5953 0.9359 1
F F6 2 0.2597 0.1307 0.6762 1
F F7 2 0.2752 0.1352 0.1922 1
] | 3.567 | 0.082 | 0.5898 | 0.0798 |
MP | Ba2H4Pd | data_[Ba8H16Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1433]
_cell_length_b [5.8135]
_cell_length_c [10.2849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2H4Pd]
_chemical_formula_sum '[Ba8 H16 Pd4]'
_cell_volume [486.8966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0109 0.2500 0.1673 1
Ba Ba1 4 0.1467 0.7500 0.4054 1
H H2 8 0.1793 0.5060 0.6555 1
H H3 4 0.0240 0.7500 0.1077 1
H H4 4 0.1746 0.2500 0.4204 1
Pd Pd5 4 0.2416 0.7500 0.0825 1
] | 1.704 | 0.015 | 0.4204 | 0.021 |
MP | Er6CoBr10 | data_[Er6Co1Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2848]
_cell_length_b [9.0168]
_cell_length_c [9.1047]
_cell_angle_alpha [108.2696]
_cell_angle_beta [97.1219]
_cell_angle_gamma [105.3030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er6CoBr10]
_chemical_formula_sum '[Er6 Co1 Br10]'
_cell_volume [533.6302]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0266 0.7111 0.4103 1
Er Er1 2 0.1187 0.0429 0.2574 1
Er Er2 2 0.3562 0.1337 0.6752 1
Co Co3 1 0.0000 0.0000 0.5000 1
Br Br4 2 0.0865 0.3720 0.3261 1
Br Br5 2 0.2122 0.7399 0.1515 1
Br Br6 2 0.2553 0.0866 0.9617 1
Br Br7 2 0.3554 0.4574 0.7743 1
Br Br8 2 0.4517 0.8205 0.5874 1
] | 0.018 | 0.0 | 0.0168 | 0.0 |
MP | Cs3Mo2(O2F)3 | data_[Cs6Mo4O12F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.5184]
_cell_length_b [6.5184]
_cell_length_c [15.7861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3Mo2(O2F)3]
_chemical_formula_sum '[Cs6 Mo4 O12 F6]'
_cell_volume [580.8794]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.4406 1
Cs Cs1 2 0.3333 0.6667 0.7500 1
Mo Mo2 4 0.0000 0.0000 0.1425 1
O O3 12 0.1436 0.2872 0.5977 1
F F4 6 0.1281 0.2562 0.2500 1
] | 3.998 | 0.0 | 0.6176 | 0.0 |
MP | Mg3B(HO2)3 | data_[Mg6B2H6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.1164]
_cell_length_b [9.1164]
_cell_length_c [3.2062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Mg3B(HO2)3]
_chemical_formula_sum '[Mg6 B2 H6 O12]'
_cell_volume [230.7641]
_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 6 0.0327 0.3760 0.7500 1
B B1 2 0.3333 0.6667 0.2500 1
H H2 6 0.0047 0.8337 0.7500 1
O O3 6 0.0860 0.7940 0.7500 1
O O4 6 0.1577 0.5561 0.2500 1
] | 3.42 | 0.012 | 0.5796 | 0.0176 |
MP | Tl2HgSb | data_[Tl4Hg2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4650]
_cell_length_b [12.4739]
_cell_length_c [17.5980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl2HgSb]
_chemical_formula_sum '[Tl4 Hg2 Sb2]'
_cell_volume [2516.7459]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2395 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Sb Sb2 2 0.0000 0.0000 0.0000 1
] | 0.016 | 0.673 | 0.0153 | 0.3579 |
MP | B2AsCl2 | data_[B8As4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3973]
_cell_length_b [7.6647]
_cell_length_c [11.4580]
_cell_angle_alpha [99.4110]
_cell_angle_beta [100.3018]
_cell_angle_gamma [117.1215]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B2AsCl2]
_chemical_formula_sum '[B8 As4 Cl8]'
_cell_volume [546.1657]
_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 2 0.0600 0.9069 0.7857 1
B B1 2 0.0980 0.2703 0.3592 1
B B2 2 0.1057 0.7318 0.8488 1
B B3 2 0.1570 0.7756 0.7095 1
As As4 2 0.0831 0.5304 0.3141 1
As As5 2 0.2244 0.3388 0.2042 1
Cl Cl6 2 0.1564 0.1701 0.8437 1
Cl Cl7 2 0.2214 0.2582 0.5011 1
Cl Cl8 2 0.2578 0.7473 0.9903 1
Cl Cl9 2 0.3870 0.8563 0.6600 1
] | 3.404 | 0.133 | 0.5785 | 0.1153 |
MP | Sn2GeTe3 | data_[Sn2Ge1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4263]
_cell_length_b [4.4263]
_cell_length_c [10.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sn2GeTe3]
_chemical_formula_sum '[Sn2 Ge1 Te3]'
_cell_volume [186.3621]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3333 0.6667 0.8271 1
Ge Ge1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.3333 0.6667 0.3481 1
Te Te3 1 0.0000 0.0000 0.0000 1
] | 0.048 | 0.02 | 0.0365 | 0.0264 |
MP | LuSeO3F | data_[Lu2Se2O6F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.2994]
_cell_length_b [6.9267]
_cell_length_c [6.5282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LuSeO3F]
_chemical_formula_sum '[Lu2 Se2 O6 F2]'
_cell_volume [193.5893]
_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
[
Lu Lu0 2 0.4635 0.7500 0.3694 1
Se Se1 2 0.3214 0.2500 0.1480 1
O O2 4 0.4537 0.0717 0.3240 1
O O3 2 0.4125 0.7500 0.0278 1
F F4 2 0.0369 0.2500 0.6413 1
] | 3.871 | 0.0 | 0.6097 | 0.0 |
MP | Ti(ClO4)4 | data_[Ti4Cl16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9910]
_cell_length_b [8.0792]
_cell_length_c [13.4004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti(ClO4)4]
_chemical_formula_sum '[Ti4 Cl16 O64]'
_cell_volume [1329.3211]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0356 0.2500 1
Cl Cl1 8 0.0581 0.2660 0.4125 1
Cl Cl2 8 0.1715 0.1818 0.8347 1
O O3 8 0.0199 0.4315 0.3956 1
O O4 8 0.0361 0.1435 0.1197 1
O O5 8 0.0701 0.1409 0.8660 1
O O6 8 0.1109 0.2159 0.3290 1
O O7 8 0.1300 0.2321 0.5155 1
O O8 8 0.1449 0.0714 0.7375 1
O O9 8 0.1719 0.3511 0.8071 1
O O10 8 0.2326 0.3733 0.0858 1
] | 2.916 | 0.0 | 0.5415 | 0.0 |
MP | DyN7O15 | data_[Dy3N21O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [11.2883]
_cell_length_b [11.2883]
_cell_length_c [9.4277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [DyN7O15]
_chemical_formula_sum '[Dy3 N21 O45]'
_cell_volume [1040.3822]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 0.0000 0.3317 0.6667 1
N N1 6 0.1008 0.3600 0.3743 1
N N2 6 0.2509 0.5838 0.7287 1
N N3 3 0.0000 0.0791 0.6667 1
N N4 3 0.0000 0.5465 0.1667 1
N N5 3 0.0000 0.7282 0.6667 1
O O6 6 0.0019 0.3753 0.9264 1
O O7 6 0.0846 0.1799 0.7388 1
O O8 6 0.1376 0.5768 0.6911 1
O O9 6 0.1410 0.3736 0.2506 1
O O10 6 0.1553 0.3346 0.4771 1
O O11 6 0.2235 0.7534 0.4112 1
O O12 6 0.3050 0.6626 0.0835 1
O O13 3 0.0000 0.9718 0.6667 1
] | 0.014 | 0.559 | 0.0138 | 0.3181 |
MP | Li3Mn4O8 | data_[Li12Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7243]
_cell_length_b [9.3767]
_cell_length_c [12.2818]
_cell_angle_alpha [88.5941]
_cell_angle_beta [89.9667]
_cell_angle_gamma [89.8199]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn4O8]
_chemical_formula_sum '[Li12 Mn16 O32]'
_cell_volume [659.0304]
_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 1 0.0064 0.4587 0.6876 1
Li Li1 1 0.2399 0.0655 0.7949 1
Li Li2 1 0.2407 0.3614 0.4496 1
Li Li3 1 0.2408 0.9672 0.1757 1
Li Li4 1 0.2528 0.8867 0.9357 1
Li Li5 1 0.4750 0.4596 0.6864 1
Li Li6 1 0.5081 0.5422 0.3123 1
Li Li7 1 0.7289 0.1133 0.0644 1
Li Li8 1 0.7317 0.9340 0.2051 1
Li Li9 1 0.7394 0.6387 0.5506 1
Li Li10 1 0.7478 0.0329 0.8241 1
Li Li11 1 0.9764 0.5397 0.3138 1
Mn Mn12 1 0.2402 0.6943 0.1132 1
Mn Mn13 1 0.2407 0.8408 0.6641 1
Mn Mn14 1 0.2424 0.1479 0.3290 1
Mn Mn15 1 0.2427 0.3050 0.8990 1
Mn Mn16 1 0.4891 0.8048 0.3951 1
Mn Mn17 1 0.4924 0.3497 0.1618 1
Mn Mn18 1 0.4926 0.6520 0.8360 1
Mn Mn19 1 0.4937 0.1957 0.6047 1
Mn Mn20 1 0.7391 0.6950 0.1011 1
Mn Mn21 1 0.7406 0.1593 0.3357 1
Mn Mn22 1 0.7427 0.8522 0.6710 1
Mn Mn23 1 0.7448 0.3057 0.8867 1
Mn Mn24 1 0.9892 0.1953 0.6053 1
Mn Mn25 1 0.9913 0.3473 0.1640 1
Mn Mn26 1 0.9937 0.6511 0.8383 1
Mn Mn27 1 0.9937 0.8041 0.3952 1
O O28 1 0.0014 0.1932 0.4320 1
O O29 1 0.2385 0.3592 0.2805 1
O O30 1 0.2392 0.9385 0.3492 1
O O31 1 0.2400 0.3187 0.0655 1
O O32 1 0.2404 0.3404 0.6074 1
O O33 1 0.2423 0.6244 0.7306 1
O O34 1 0.2426 0.6618 0.3806 1
O O35 1 0.2436 0.0674 0.6392 1
O O36 1 0.2506 0.6847 0.9395 1
O O37 1 0.4777 0.1928 0.4329 1
O O38 1 0.4861 0.8648 0.7837 1
O O39 1 0.4882 0.8404 0.1119 1
O O40 1 0.4921 0.5700 0.1496 1
O O41 1 0.4931 0.4390 0.8506 1
O O42 1 0.4954 0.1609 0.8885 1
O O43 1 0.5001 0.1217 0.2230 1
O O44 1 0.5019 0.8070 0.5680 1
O O45 1 0.7397 0.6409 0.7195 1
O O46 1 0.7401 0.0616 0.6506 1
O O47 1 0.7404 0.6810 0.9345 1
O O48 1 0.7407 0.3757 0.2696 1
O O49 1 0.7411 0.3381 0.6195 1
O O50 1 0.7417 0.6595 0.3927 1
O O51 1 0.7426 0.9325 0.3608 1
O O52 1 0.7502 0.3149 0.0606 1
O O53 1 0.9782 0.8068 0.5670 1
O O54 1 0.9869 0.1362 0.2167 1
O O55 1 0.9891 0.8382 0.1143 1
O O56 1 0.9905 0.5605 0.1494 1
O O57 1 0.9947 0.1605 0.8848 1
O O58 1 0.9947 0.4307 0.8505 1
O O59 1 0.9994 0.8776 0.7764 1
] | 0.252 | 0.117 | 0.1279 | 0.1046 |
MP | Mg30CrBO32 | data_[Mg30Cr1B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5212]
_cell_length_b [8.5212]
_cell_length_c [8.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30CrBO32]
_chemical_formula_sum '[Mg30 Cr1 B1 O32]'
_cell_volume [617.4601]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2494 0.2555 1
Mg Mg1 8 0.2498 0.5000 0.2507 1
Mg Mg2 4 0.2480 0.2480 0.5000 1
Mg Mg3 4 0.2507 0.2507 0.0000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Cr Cr8 1 0.0000 0.0000 0.0000 1
B B9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2492 0.2492 0.2495 1
O O11 4 0.0000 0.2467 0.0000 1
O O12 4 0.0000 0.2575 0.5000 1
O O13 4 0.0000 0.5000 0.2476 1
O O14 4 0.2494 0.5000 0.0000 1
O O15 4 0.2507 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2868 1
O O17 2 0.5000 0.5000 0.2489 1
] | 0.175 | 0.115 | 0.0981 | 0.1033 |
MP | K3LaCl6 | data_[K12La4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5124]
_cell_length_b [11.5124]
_cell_length_c [11.5124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3LaCl6]
_chemical_formula_sum '[K12 La4 Cl24]'
_cell_volume [1525.7944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
La La2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2402 1
] | 4.567 | 0.105 | 0.6505 | 0.0964 |
MP | LuH18C3S3(O2F)9 | data_[Lu2H36C6S6O36F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [13.4760]
_cell_length_b [13.4760]
_cell_length_c [7.6748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [LuH18C3S3(O2F)9]
_chemical_formula_sum '[Lu2 H36 C6 S6 O36 F18]'
_cell_volume [1207.0289]
_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
[
Lu Lu0 2 0.3333 0.6667 0.2500 1
H H1 12 0.0938 0.6518 0.1461 1
H H2 12 0.1290 0.4882 0.0645 1
H H3 12 0.2346 0.5161 0.5588 1
C C4 6 0.0561 0.8161 0.7500 1
S S5 6 0.0744 0.6875 0.7500 1
O O6 12 0.0192 0.6272 0.5888 1
O O7 12 0.2101 0.5449 0.0412 1
O O8 6 0.1369 0.6535 0.2500 1
O O9 6 0.1996 0.7374 0.7500 1
F F10 12 0.1060 0.8805 0.6069 1
F F11 6 0.0563 0.2163 0.2500 1
] | 5.775 | 0.146 | 0.7094 | 0.1236 |
MP | SiO2 | data_[Si6O12]
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 [P6_522]
_cell_length_a [7.3628]
_cell_length_b [7.3628]
_cell_length_c [7.0510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [179]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si6 O12]'
_cell_volume [331.0327]
_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
[
Si Si0 6 0.2328 0.4656 0.7500 1
O O1 6 0.0000 0.3155 0.6667 1
O O2 6 0.2236 0.6118 0.9167 1
] | 5.627 | 0.017 | 0.7028 | 0.0232 |
MP | Tl4HgI6 | data_[Tl8Hg2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [9.6160]
_cell_length_b [9.6160]
_cell_length_c [9.5131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Tl4HgI6]
_chemical_formula_sum '[Tl8 Hg2 I12]'
_cell_volume [879.6507]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1504 0.6504 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
I I2 8 0.1405 0.3244 0.0000 1
I I3 4 0.0000 0.0000 0.2886 1
] | 0.933 | 0.023 | 0.3024 | 0.0295 |
MP | V2Cu3H6O11 | data_[V8Cu12H24O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.9437]
_cell_length_b [5.9517]
_cell_length_c [10.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V2Cu3H6O11]
_chemical_formula_sum '[V8 Cu12 H24 O44]'
_cell_volume [932.6168]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1254 0.7245 0.6303 1
V V1 4 0.3747 0.7248 0.8695 1
Cu Cu2 4 0.0006 0.4972 0.7528 1
Cu Cu3 4 0.0007 0.2491 0.4998 1
Cu Cu4 4 0.4984 0.4975 0.7454 1
H H5 4 0.1295 0.2474 0.7788 1
H H6 4 0.2154 0.3597 0.5738 1
H H7 4 0.2209 0.8892 0.0457 1
H H8 4 0.2814 0.1056 0.9402 1
H H9 4 0.2885 0.3560 0.9198 1
H H10 4 0.3702 0.2449 0.7193 1
O O11 4 0.0583 0.2498 0.7127 1
O O12 4 0.0711 0.2541 0.2322 1
O O13 4 0.0888 0.5138 0.0213 1
O O14 4 0.1019 0.0450 0.0275 1
O O15 4 0.2431 0.2425 0.9111 1
O O16 4 0.2501 0.6974 0.7502 1
O O17 4 0.2598 0.2465 0.5795 1
O O18 4 0.3984 0.0446 0.4725 1
O O19 4 0.4119 0.4862 0.9783 1
O O20 4 0.4283 0.2540 0.2668 1
O O21 4 0.4414 0.2487 0.7867 1
] | 0.083 | 0.033 | 0.0558 | 0.0392 |
MP | AgO | data_[Ag4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8615]
_cell_length_b [3.6393]
_cell_length_c [5.6374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgO]
_chemical_formula_sum '[Ag4 O4]'
_cell_volume [114.2592]
_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 0.0000 0.5000 1
O O2 4 0.2904 0.6664 0.2166 1
] | 0.116 | 0.042 | 0.0721 | 0.0474 |
MP | Rb2TcI6 | data_[Rb8Tc4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tc 1.9000 1.3500 0.7417
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3939]
_cell_length_b [11.3939]
_cell_length_c [11.3939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2TcI6]
_chemical_formula_sum '[Rb8 Tc4 I24]'
_cell_volume [1479.1740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Tc Tc1 4 0.0000 0.0000 0.0000 1
I I2 24 0.0000 0.0000 0.2401 1
] | 0.545 | 0.0 | 0.2169 | 0.0 |
MP | Rb2VCuS4 | data_[Rb16V8Cu8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.4524]
_cell_length_b [13.6283]
_cell_length_c [23.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2VCuS4]
_chemical_formula_sum '[Rb16 V8 Cu8 S32]'
_cell_volume [1776.7470]
_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 16 0.0000 0.0000 0.3224 1
V V1 8 0.0000 0.0000 0.5000 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
S S3 32 0.0189 0.1571 0.8024 1
] | 1.244 | 0.0 | 0.3561 | 0.0 |
MP | Y(NO3)3 | data_[Y4N12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2677]
_cell_length_b [6.2291]
_cell_length_c [9.8842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y(NO3)3]
_chemical_formula_sum '[Y4 N12 O36]'
_cell_volume [692.8012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2665 0.1813 0.7866 1
N N1 4 0.1228 0.2177 0.0270 1
N N2 4 0.2156 0.7328 0.8026 1
N N3 4 0.4924 0.1121 0.3241 1
O O4 4 0.0625 0.2428 0.6250 1
O O5 4 0.0816 0.1633 0.9112 1
O O6 4 0.1702 0.6512 0.2081 1
O O7 4 0.1935 0.5354 0.8065 1
O O8 4 0.2387 0.2341 0.0424 1
O O9 4 0.2825 0.6773 0.3936 1
O O10 4 0.4051 0.5348 0.1601 1
O O11 4 0.4259 0.0756 0.2182 1
O O12 4 0.4511 0.2320 0.4143 1
] | 3.311 | 0.0 | 0.5718 | 0.0 |
MP | Cd4As2Cl3 | data_[Cd32As16Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.7231]
_cell_length_b [12.7231]
_cell_length_c [12.7231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Cd4As2Cl3]
_chemical_formula_sum '[Cd32 As16 Cl24]'
_cell_volume [2059.5837]
_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 0.7474 0.4803 1
Cd Cd1 8 0.2247 0.2247 0.2247 1
As As2 8 0.0550 0.5550 0.9450 1
As As3 8 0.1064 0.1064 0.1064 1
Cl Cl4 24 0.0744 0.7288 0.6835 1
] | 0.894 | 0.0 | 0.2949 | 0.0 |
MP | KNbCl6 | data_[K2Nb2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3393]
_cell_length_b [10.3492]
_cell_length_c [7.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KNbCl6]
_chemical_formula_sum '[K2 Nb2 Cl12]'
_cell_volume [559.4151]
_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 0.2556 0.7190 0.6846 1
Nb Nb1 2 0.2474 0.9952 0.2373 1
Cl Cl2 2 0.0179 0.9952 0.0131 1
Cl Cl3 2 0.0212 0.9976 0.4767 1
Cl Cl4 2 0.2481 0.7642 0.2473 1
Cl Cl5 2 0.2525 0.2255 0.2510 1
Cl Cl6 2 0.4758 0.9924 0.4777 1
Cl Cl7 2 0.4807 0.9953 0.0161 1
] | 2.207 | 0.0 | 0.4771 | 0.0 |
MP | K2Mn3H10S4O21 | data_[K8Mn12H40S16O84]
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 [P2_1/c]
_cell_length_a [19.4043]
_cell_length_b [9.9409]
_cell_length_c [10.0348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Mn3H10S4O21]
_chemical_formula_sum '[K8 Mn12 H40 S16 O84]'
_cell_volume [1880.2711]
_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 0.2394 0.0101 0.7099 1
K K1 4 0.3807 0.1492 0.1371 1
Mn Mn2 4 0.1619 0.1328 0.0332 1
Mn Mn3 4 0.1798 0.6563 0.8044 1
Mn Mn4 4 0.4430 0.7142 0.5588 1
H H5 4 0.0261 0.2395 0.0225 1
H H6 4 0.0704 0.0165 0.1951 1
H H7 4 0.0805 0.5353 0.9210 1
H H8 4 0.0813 0.5771 0.5693 1
H H9 4 0.0888 0.1750 0.6046 1
H H10 4 0.1140 0.6522 0.0211 1
H H11 4 0.3540 0.5744 0.9450 1
H H12 4 0.3736 0.6462 0.8197 1
H H13 4 0.4175 0.1735 0.4520 1
H H14 4 0.4781 0.1357 0.5841 1
S S15 4 0.0630 0.5861 0.3012 1
S S16 4 0.2510 0.1586 0.3689 1
S S17 4 0.2689 0.6417 0.5554 1
S S18 4 0.4344 0.5239 0.2777 1
O O19 4 0.0059 0.0460 0.2886 1
O O20 4 0.0509 0.6532 0.4280 1
O O21 4 0.0738 0.2269 0.5203 1
O O22 4 0.1009 0.6815 0.2275 1
O O23 4 0.1072 0.5206 0.6500 1
O O24 4 0.1090 0.0358 0.8410 1
O O25 4 0.1256 0.5815 0.9618 1
O O26 4 0.1965 0.2081 0.2476 1
O O27 4 0.2237 0.7138 0.6330 1
O O28 4 0.2305 0.2048 0.4962 1
O O29 4 0.2524 0.0051 0.0455 1
O O30 4 0.2542 0.0080 0.3698 1
O O31 4 0.2560 0.6994 0.4152 1
O O32 4 0.3218 0.2134 0.3658 1
O O33 4 0.3454 0.6559 0.6278 1
O O34 4 0.3719 0.0221 0.6745 1
O O35 4 0.3922 0.6239 0.9174 1
O O36 4 0.4165 0.5465 0.4133 1
O O37 4 0.4641 0.6516 0.2352 1
O O38 4 0.4650 0.1983 0.5066 1
O O39 4 0.4919 0.0811 0.7924 1
] | 2.219 | 0.017 | 0.4784 | 0.0232 |
MP | Li3Fe2(PO4)3 | data_[Li12Fe8P12O48]
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 [C2/c]
_cell_length_a [11.6016]
_cell_length_b [12.7593]
_cell_length_c [6.4175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Fe2(PO4)3]
_chemical_formula_sum '[Li12 Fe8 P12 O48]'
_cell_volume [861.8333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0340 0.7500 1
Li Li1 4 0.0000 0.2901 0.7500 1
Li Li2 4 0.0000 0.5000 0.0000 1
Fe Fe3 8 0.2118 0.1525 0.6274 1
P P4 8 0.2344 0.1025 0.1296 1
P P5 4 0.0000 0.2928 0.2500 1
O O6 8 0.0466 0.2256 0.4716 1
O O7 8 0.1036 0.3673 0.2384 1
O O8 8 0.1254 0.4178 0.8016 1
O O9 8 0.1528 0.0016 0.5919 1
O O10 8 0.1666 0.1604 0.8936 1
O O11 8 0.2163 0.1711 0.3147 1
] | 2.236 | 0.043 | 0.4801 | 0.0483 |
MP | La2Mn2O5 | data_[La8Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.7362]
_cell_length_b [5.9377]
_cell_length_c [5.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [La2Mn2O5]
_chemical_formula_sum '[La8 Mn8 O20]'
_cell_volume [539.0493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1123 0.0143 0.9817 1
Mn Mn1 4 0.0000 0.0000 0.4997 1
Mn Mn2 4 0.2500 0.5459 0.9674 1
O O3 8 0.0276 0.7382 0.7406 1
O O4 8 0.1415 0.1067 0.5738 1
O O5 4 0.2500 0.6201 0.6047 1
] | 0.046 | 0.117 | 0.0353 | 0.1046 |
MP | Na3CuO3 | data_[Na72Cu24O72]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [11.0367]
_cell_length_b [12.1997]
_cell_length_c [16.4982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Na3CuO3]
_chemical_formula_sum '[Na72 Cu24 O72]'
_cell_volume [2221.3841]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1600 0.1774 0.6854 1
Na Na1 16 0.1971 0.3232 0.9295 1
Na Na2 16 0.2038 0.0262 0.9128 1
Na Na3 8 0.0000 0.0248 0.7800 1
Na Na4 8 0.0000 0.1721 0.2803 1
Na Na5 8 0.2500 0.0826 0.2500 1
Cu Cu6 8 0.0000 0.0009 0.4159 1
Cu Cu7 8 0.0000 0.1522 0.0783 1
Cu Cu8 8 0.0000 0.1716 0.9089 1
O O9 16 0.1134 0.1622 0.9937 1
O O10 16 0.1196 0.0083 0.3388 1
O O11 16 0.1202 0.1389 0.1542 1
O O12 16 0.1236 0.1788 0.8320 1
O O13 8 0.1155 0.0000 0.5000 1
] | 0.774 | 0.0 | 0.2705 | 0.0 |
MP | MnZnTe2 | data_[Mn1Zn1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4386]
_cell_length_b [4.4386]
_cell_length_c [6.2620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [MnZnTe2]
_chemical_formula_sum '[Mn1 Zn1 Te2]'
_cell_volume [123.3677]
_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
Zn Zn1 1 0.5000 0.5000 0.5000 1
Te Te2 2 0.0000 0.5000 0.2551 1
] | 0.071 | 0.017 | 0.0495 | 0.0232 |
MP | Na2UI6 | data_[Na6U3I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.9127]
_cell_length_b [7.9127]
_cell_length_c [22.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na2UI6]
_chemical_formula_sum '[Na6 U3 I18]'
_cell_volume [1202.8578]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.3292 1
U U1 3 0.0000 0.0000 0.0000 1
I I2 18 0.0087 0.6942 0.0803 1
] | 0.379 | 0.0 | 0.1702 | 0.0 |
MP | Hg2H12C4I5N | data_[Hg16H96C32I40N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [14.2606]
_cell_length_b [18.5761]
_cell_length_c [14.7846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Hg2H12C4I5N]
_chemical_formula_sum '[Hg16 H96 C32 I40 N8]'
_cell_volume [3916.5315]
_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
[
Hg Hg0 8 0.0759 0.5463 0.9001 1
Hg Hg1 8 0.2192 0.1149 0.7115 1
H H2 8 0.0098 0.0475 0.0765 1
H H3 8 0.0425 0.1330 0.1818 1
H H4 8 0.0435 0.6983 0.2843 1
H H5 8 0.0444 0.2007 0.0422 1
H H6 8 0.0507 0.5777 0.5238 1
H H7 8 0.0530 0.6934 0.5351 1
H H8 8 0.0593 0.7459 0.9411 1
H H9 8 0.0679 0.6040 0.2721 1
H H10 8 0.1142 0.5345 0.4349 1
H H11 8 0.1989 0.7043 0.3802 1
H H12 8 0.2043 0.6099 0.3538 1
H H13 8 0.2080 0.6389 0.4695 1
C C14 8 0.0322 0.7018 0.4645 1
C C15 8 0.0326 0.6448 0.3136 1
C C16 8 0.0553 0.5702 0.4506 1
C C17 8 0.1793 0.6500 0.4024 1
I I18 8 0.0046 0.1100 0.7555 1
I I19 8 0.0508 0.0996 0.4452 1
I I20 8 0.2437 0.0252 0.1701 1
I I21 8 0.2455 0.2490 0.1491 1
I I22 8 0.2485 0.1159 0.9173 1
N N23 8 0.0742 0.6427 0.4073 1
] | 2.07 | 0.077 | 0.4628 | 0.076 |
MP | Rb2IN3 | data_[Rb4I2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.3866]
_cell_length_b [6.3866]
_cell_length_c [8.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Rb2IN3]
_chemical_formula_sum '[Rb4 I2 N6]'
_cell_volume [336.2436]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.2633 1
I I1 2 0.0000 0.5000 0.0000 1
N N2 4 0.1316 0.6316 0.5000 1
N N3 2 0.0000 0.5000 0.5000 1
] | 3.955 | 0.01 | 0.615 | 0.0152 |
MP | MgTe2 | data_[Mg4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.1089]
_cell_length_b [7.1089]
_cell_length_c [7.1089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MgTe2]
_chemical_formula_sum '[Mg4 Te8]'
_cell_volume [359.2582]
_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 4 0.0000 0.0000 0.0000 1
Te Te1 8 0.1133 0.6133 0.8867 1
] | 1.116 | 0.0 | 0.3352 | 0.0 |
MP | Li4Mn3SbO8 | data_[Li8Mn6Sb2O16]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5096]
_cell_length_b [6.2109]
_cell_length_c [6.1104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Mn3SbO8]
_chemical_formula_sum '[Li8 Mn6 Sb2 O16]'
_cell_volume [331.5614]
_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 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Mn Mn3 4 0.2500 0.2500 0.0000 1
Mn Mn4 2 0.0000 0.5000 0.5000 1
Sb Sb5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0047 0.2317 0.2687 1
O O7 4 0.2198 0.5000 0.7285 1
O O8 4 0.2309 0.0000 0.7262 1
] | 0.111 | 0.054 | 0.0697 | 0.0577 |
MP | Li4Ni5Te(PO4)6 | data_[Li4Ni5Te1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3042]
_cell_length_b [8.3967]
_cell_length_c [8.3991]
_cell_angle_alpha [64.2667]
_cell_angle_beta [64.6188]
_cell_angle_gamma [64.7089]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ni5Te(PO4)6]
_chemical_formula_sum '[Li4 Ni5 Te1 P6 O24]'
_cell_volume [455.2487]
_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 0.1551 0.6990 0.3677 1
Li Li1 1 0.2583 0.6429 0.8562 1
Li Li2 1 0.3695 0.1564 0.7036 1
Li Li3 1 0.7055 0.3626 0.1595 1
Ni Ni4 1 0.3510 0.3485 0.3475 1
Ni Ni5 1 0.5106 0.5019 0.5010 1
Ni Ni6 1 0.6463 0.6501 0.6474 1
Ni Ni7 1 0.8589 0.8562 0.8541 1
Ni Ni8 1 0.9909 0.9993 0.9989 1
Te Te9 1 0.1527 0.1545 0.1578 1
P P10 1 0.0615 0.4569 0.7522 1
P P11 1 0.2515 0.9347 0.5652 1
P P12 1 0.4476 0.7479 0.0508 1
P P13 1 0.5703 0.2481 0.9312 1
P P14 1 0.7487 0.0515 0.4575 1
P P15 1 0.9272 0.5680 0.2539 1
O O16 1 0.0568 0.5960 0.8251 1
O O17 1 0.0815 0.2481 0.9049 1
O O18 1 0.0998 0.5138 0.3133 1
O O19 1 0.1082 0.9168 0.7623 1
O O20 1 0.1790 0.9428 0.4170 1
O O21 1 0.2404 0.9044 0.0897 1
O O22 1 0.2525 0.4293 0.5926 1
O O23 1 0.3094 0.1042 0.5136 1
O O24 1 0.4030 0.7437 0.5834 1
O O25 1 0.4209 0.1716 0.9436 1
O O26 1 0.4336 0.5931 0.2454 1
O O27 1 0.4469 0.6890 0.9042 1
O O28 1 0.5183 0.3068 0.1012 1
O O29 1 0.5662 0.4150 0.7522 1
O O30 1 0.5951 0.2475 0.4340 1
O O31 1 0.6096 0.8138 0.9978 1
O O32 1 0.6818 0.8999 0.4828 1
O O33 1 0.7427 0.5807 0.4114 1
O O34 1 0.7627 0.1020 0.9171 1
O O35 1 0.8272 0.0183 0.6035 1
O O36 1 0.8935 0.5050 0.6970 1
O O37 1 0.9024 0.0831 0.2461 1
O O38 1 0.9289 0.7548 0.0970 1
O O39 1 0.9340 0.4188 0.1834 1
] | 2.969 | 0.096 | 0.5458 | 0.09 |
MP | MnTl2As2S5 | data_[Mn8Tl16As16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [15.6889]
_cell_length_b [7.7185]
_cell_length_c [17.0786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [MnTl2As2S5]
_chemical_formula_sum '[Mn8 Tl16 As16 S40]'
_cell_volume [2068.1366]
_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
[
Mn Mn0 8 0.2500 0.1470 0.2500 1
Tl Tl1 8 0.0000 0.0881 0.3191 1
Tl Tl2 8 0.1494 0.0000 0.5000 1
As As3 16 0.1167 0.0318 0.8928 1
S S4 16 0.1375 0.1071 0.7647 1
S S5 16 0.2195 0.1709 0.1037 1
S S6 8 0.0000 0.1553 0.1195 1
] | 0.611 | 0.034 | 0.2334 | 0.0402 |
MP | K2Cr4O13 | data_[K4Cr8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.9425]
_cell_length_b [7.7019]
_cell_length_c [9.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [K2Cr4O13]
_chemical_formula_sum '[K4 Cr8 O26]'
_cell_volume [657.3680]
_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 0.5441 0.1038 0.1039 1
K K1 2 0.8033 0.4064 0.7425 1
Cr Cr2 2 0.1718 0.4339 0.5129 1
Cr Cr3 2 0.1807 0.1075 0.7441 1
Cr Cr4 2 0.5153 0.4284 0.4677 1
Cr Cr5 2 0.8577 0.0704 0.3682 1
O O6 2 0.0234 0.0618 0.8354 1
O O7 2 0.0357 0.4307 0.9959 1
O O8 2 0.1597 0.3225 0.6745 1
O O9 2 0.1632 0.2986 0.3864 1
O O10 2 0.2023 0.0277 0.1201 1
O O11 2 0.3288 0.1028 0.8452 1
O O12 2 0.3420 0.4566 0.0076 1
O O13 2 0.5109 0.3730 0.3038 1
O O14 2 0.5320 0.2586 0.5683 1
O O15 2 0.6552 0.4387 0.0002 1
O O16 2 0.7132 0.0599 0.8531 1
O O17 2 0.8363 0.2254 0.2540 1
O O18 2 0.8708 0.1506 0.5257 1
] | 1.838 | 0.031 | 0.4367 | 0.0374 |
MP | Y9Al5S21 | data_[Y54Al30S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [16.7664]
_cell_length_b [16.7664]
_cell_length_c [18.3013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Y9Al5S21]
_chemical_formula_sum '[Y54 Al30 S126]'
_cell_volume [4455.4800]
_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
[
Y Y0 9 0.0227 0.8269 0.4286 1
Y Y1 9 0.0272 0.8218 0.7495 1
Y Y2 9 0.0323 0.8276 0.0895 1
Y Y3 9 0.1554 0.4616 0.9153 1
Y Y4 9 0.1582 0.4645 0.2584 1
Y Y5 9 0.1626 0.4682 0.5939 1
Al Al6 9 0.0022 0.3398 0.1147 1
Al Al7 9 0.0046 0.6689 0.9478 1
Al Al8 3 0.0000 0.0000 0.1401 1
Al Al9 3 0.0000 0.0000 0.3230 1
Al Al10 3 0.0000 0.0000 0.6406 1
Al Al11 3 0.0000 0.0000 0.8228 1
S S12 9 0.0002 0.3338 0.3259 1
S S13 9 0.0003 0.6684 0.1592 1
S S14 9 0.0118 0.8869 0.8856 1
S S15 9 0.0119 0.4605 0.8319 1
S S16 9 0.0132 0.8931 0.2255 1
S S17 9 0.0150 0.8853 0.5734 1
S S18 9 0.0207 0.4668 0.1699 1
S S19 9 0.0266 0.4628 0.4992 1
S S20 9 0.1198 0.0132 0.7261 1
S S21 9 0.1241 0.0097 0.3856 1
S S22 9 0.1260 0.7815 0.3354 1
S S23 9 0.1294 0.7697 0.6665 1
S S24 9 0.1307 0.0170 0.0727 1
S S25 9 0.1343 0.7803 0.9990 1
] | 2.437 | 0.0 | 0.4997 | 0.0 |
MP | MnH30C6(Se2N3)2 | data_[Mn4H120C24Se16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5492]
_cell_length_b [12.2873]
_cell_length_c [14.3357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnH30C6(Se2N3)2]
_chemical_formula_sum '[Mn4 H120 C24 Se16 N24]'
_cell_volume [2125.1927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3347 0.2500 1
H H1 8 0.0457 0.4717 0.4114 1
H H2 8 0.0498 0.1047 0.1532 1
H H3 8 0.0621 0.0720 0.4499 1
H H4 8 0.0647 0.4526 0.8254 1
H H5 8 0.0761 0.0541 0.3306 1
H H6 8 0.0816 0.2574 0.4385 1
H H7 8 0.0913 0.3537 0.0402 1
H H8 8 0.1420 0.2248 0.0882 1
H H9 8 0.1667 0.2137 0.3783 1
H H10 8 0.1729 0.4311 0.1989 1
H H11 8 0.2211 0.3112 0.2432 1
H H12 8 0.2299 0.4837 0.9734 1
H H13 8 0.2372 0.3290 0.0806 1
H H14 8 0.2392 0.3896 0.4159 1
H H15 8 0.2484 0.4864 0.8546 1
Se Se16 8 0.0092 0.2194 0.6694 1
C C17 8 0.0408 0.1066 0.3764 1
Se Se18 8 0.1435 0.3418 0.6394 1
C C19 8 0.1573 0.3127 0.0956 1
C C20 8 0.2073 0.4730 0.4035 1
N N21 8 0.0835 0.2187 0.3753 1
N N22 8 0.0861 0.4735 0.3582 1
N N23 8 0.1564 0.3488 0.1936 1
] | 1.128 | 0.049 | 0.3372 | 0.0535 |
MP | Li2SiNiO4 | data_[Li8Si4Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3614]
_cell_length_b [4.9765]
_cell_length_c [10.8622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2SiNiO4]
_chemical_formula_sum '[Li8 Si4 Ni4 O16]'
_cell_volume [343.7190]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2628 0.1965 0.1717 1
Li Li1 4 0.4933 0.6932 0.0852 1
Si Si2 4 0.2622 0.6931 0.3336 1
Ni Ni3 4 0.0054 0.2100 0.4101 1
O O4 4 0.0463 0.6953 0.9058 1
O O5 4 0.2466 0.7045 0.6881 1
O O6 4 0.2504 0.1404 0.8352 1
O O7 4 0.4737 0.7032 0.9034 1
] | 2.996 | 0.04 | 0.5479 | 0.0456 |
MP | CdGeO3 | data_[Cd4Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3636]
_cell_length_b [7.5807]
_cell_length_c [5.3119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdGeO3]
_chemical_formula_sum '[Cd4 Ge4 O12]'
_cell_volume [215.9794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0356 0.2500 0.9917 1
Ge Ge1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2103 0.5477 0.2053 1
O O3 4 0.0291 0.7500 0.5901 1
] | 0.848 | 0.14 | 0.2858 | 0.1198 |
MP | Mg2CdH24(BrO2)6 | data_[Mg6Cd3H72Br18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.4801]
_cell_length_b [10.4801]
_cell_length_c [18.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg2CdH24(BrO2)6]
_chemical_formula_sum '[Mg6 Cd3 H72 Br18 O36]'
_cell_volume [1780.1619]
_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
[
Mg Mg0 6 0.0000 0.0000 0.3218 1
Cd Cd1 3 0.0000 0.0000 0.0000 1
H H2 18 0.0076 0.2137 0.5901 1
H H3 18 0.0310 0.8502 0.7897 1
H H4 18 0.0582 0.4995 0.4063 1
H H5 18 0.0862 0.2466 0.4025 1
Br Br6 18 0.0617 0.2442 0.0914 1
O O7 18 0.0605 0.8761 0.3842 1
O O8 18 0.0697 0.8848 0.7413 1
] | 3.387 | 0.0 | 0.5773 | 0.0 |
MP | KHfH2OF5 | data_[K8Hf8H16O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hf 1.3000 1.5500 0.8500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6375]
_cell_length_b [12.3345]
_cell_length_c [11.1607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KHfH2OF5]
_chemical_formula_sum '[K8 Hf8 H16 O8 F40]'
_cell_volume [1039.0029]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2024 0.0384 0.1483 1
K K1 4 0.2963 0.0237 0.6196 1
Hf Hf2 4 0.0233 0.2377 0.3769 1
Hf Hf3 4 0.4709 0.2457 0.3927 1
H H4 4 0.0687 0.6527 0.8542 1
H H5 4 0.2487 0.6637 0.8004 1
H H6 4 0.2513 0.6447 0.4492 1
H H7 4 0.4167 0.6487 0.3746 1
O O8 4 0.1203 0.6562 0.7772 1
O O9 4 0.3812 0.6462 0.4569 1
F F10 4 0.0131 0.1425 0.5235 1
F F11 4 0.0338 0.6290 0.5284 1
F F12 4 0.0622 0.6200 0.2416 1
F F13 4 0.2099 0.2014 0.7744 1
F F14 4 0.2505 0.1293 0.3843 1
F F15 4 0.2528 0.7275 0.1145 1
F F16 4 0.2834 0.2002 0.9958 1
F F17 4 0.4462 0.6338 0.9791 1
F F18 4 0.4750 0.6201 0.6979 1
F F19 4 0.4889 0.1488 0.2476 1
] | 6.763 | 0.0 | 0.7495 | 0.0 |
MP | Na4CuO3 | data_[Na16Cu4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.2506]
_cell_length_b [5.7277]
_cell_length_c [8.1221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4CuO3]
_chemical_formula_sum '[Na16 Cu4 O12]'
_cell_volume [477.1901]
_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 0.0195 0.2147 0.3991 1
Na Na1 4 0.1159 0.3461 0.1202 1
Na Na2 4 0.2138 0.1553 0.8048 1
Na Na3 4 0.4358 0.1723 0.2105 1
Cu Cu4 4 0.3461 0.3544 0.4975 1
O O5 4 0.0145 0.0099 0.1400 1
O O6 4 0.1832 0.4930 0.4150 1
O O7 4 0.3970 0.0494 0.4547 1
] | 0.44 | 0.038 | 0.1884 | 0.0438 |
MP | Ag2S2O7 | data_[Ag4S4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [6.9467]
_cell_length_b [7.0223]
_cell_length_c [7.0855]
_cell_angle_alpha [63.5257]
_cell_angle_beta [86.6703]
_cell_angle_gamma [86.2600]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ag2S2O7]
_chemical_formula_sum '[Ag4 S4 O14]'
_cell_volume [308.5759]
_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
[
Ag Ag0 2 0.1277 0.7977 0.2147 1
Ag Ag1 2 0.3568 0.2193 0.4182 1
S S2 2 0.1399 0.7168 0.7238 1
S S3 2 0.3591 0.3006 0.8757 1
O O4 2 0.0181 0.3490 0.3590 1
O O5 2 0.0836 0.8334 0.8451 1
O O6 2 0.2366 0.2492 0.7445 1
O O7 2 0.2390 0.4990 0.9096 1
O O8 2 0.2903 0.8170 0.5576 1
O O9 2 0.3702 0.1411 0.0945 1
O O10 2 0.4564 0.6127 0.2271 1
] | 2.302 | 0.0 | 0.4867 | 0.0 |
MP | Li4P4O17 | data_[Li32P32O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.0658]
_cell_length_b [16.3537]
_cell_length_c [13.9720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.9130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4P4O17]
_chemical_formula_sum '[Li32 P32 O136]'
_cell_volume [3211.9491]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0036 0.3234 0.5201 1
Li Li1 8 0.1764 0.3757 0.1842 1
Li Li2 8 0.1946 0.3791 0.6187 1
Li Li3 8 0.2066 0.3957 0.4184 1
P P4 8 0.1030 0.4680 0.7268 1
P P5 8 0.1031 0.2112 0.2240 1
P P6 8 0.1061 0.2191 0.4402 1
P P7 8 0.1075 0.4654 0.9397 1
O O8 8 0.0028 0.4931 0.3559 1
O O9 8 0.0037 0.8271 0.8607 1
O O10 8 0.0168 0.2159 0.6398 1
O O11 8 0.0579 0.1549 0.6287 1
O O12 8 0.0647 0.9131 0.1797 1
O O13 8 0.0947 0.0395 0.9568 1
O O14 8 0.1043 0.2930 0.5026 1
O O15 8 0.1058 0.7193 0.6553 1
O O16 8 0.1082 0.4022 0.6569 1
O O17 8 0.1103 0.2558 0.3348 1
O O18 8 0.1117 0.3968 0.0140 1
O O19 8 0.1123 0.4239 0.8380 1
O O20 8 0.1415 0.0801 0.9382 1
O O21 8 0.1690 0.4596 0.2752 1
O O22 8 0.1716 0.1424 0.2707 1
O O23 8 0.1763 0.4648 0.5015 1
O O24 8 0.1805 0.1558 0.5159 1
] | 0.624 | 0.407 | 0.2366 | 0.2578 |
MP | TiNF5 | data_[Ti16N16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.8640]
_cell_length_b [7.4592]
_cell_length_c [20.1835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiNF5]
_chemical_formula_sum '[Ti16 N16 F80]'
_cell_volume [2106.5769]
_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
[
Ti Ti0 4 0.1454 0.7336 0.7869 1
Ti Ti1 4 0.1472 0.6882 0.5374 1
Ti Ti2 4 0.3583 0.7241 0.2098 1
Ti Ti3 4 0.3591 0.7029 0.4630 1
N N4 4 0.1338 0.2104 0.4284 1
N N5 4 0.1622 0.1744 0.6673 1
N N6 4 0.3324 0.1791 0.3318 1
N N7 4 0.3569 0.2127 0.5649 1
F F8 4 0.0585 0.6498 0.4541 1
F F9 4 0.0676 0.6426 0.7070 1
F F10 4 0.0730 0.6839 0.0718 1
F F11 4 0.0872 0.6262 0.8398 1
F F12 4 0.1216 0.5362 0.2884 1
F F13 4 0.1292 0.0970 0.4790 1
F F14 4 0.1668 0.0292 0.0731 1
F F15 4 0.2367 0.1541 0.3106 1
F F16 4 0.2399 0.7276 0.4880 1
F F17 4 0.2422 0.7415 0.7381 1
F F18 4 0.2569 0.7040 0.1165 1
F F19 4 0.2582 0.1543 0.6879 1
F F20 4 0.2644 0.7178 0.8707 1
F F21 4 0.3425 0.0972 0.5109 1
F F22 4 0.3661 0.0212 0.9380 1
F F23 4 0.3913 0.5522 0.7037 1
F F24 4 0.4142 0.6567 0.2989 1
F F25 4 0.4211 0.6919 0.5550 1
F F26 4 0.4289 0.5822 0.1768 1
F F27 4 0.4444 0.6632 0.9429 1
] | 0.148 | 0.417 | 0.0866 | 0.262 |
MP | Li2NiO3 | data_[Li8Ni4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8992]
_cell_length_b [8.4777]
_cell_length_c [5.0038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2NiO3]
_chemical_formula_sum '[Li8 Ni4 O12]'
_cell_volume [196.3371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3377 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Ni Ni3 4 0.0000 0.1669 0.0000 1
O O4 8 0.2473 0.1794 0.7790 1
O O5 4 0.2165 0.0000 0.2244 1
] | 1.331 | 0.0 | 0.3694 | 0.0 |
MP | Tl9SbTe6 | data_[Tl18Sb2Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [8.9421]
_cell_length_b [8.9421]
_cell_length_c [13.5462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [Tl9SbTe6]
_chemical_formula_sum '[Tl18 Sb2 Te12]'
_cell_volume [1083.1672]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1431 0.6491 0.3358 1
Tl Tl1 8 0.1445 0.3508 0.1507 1
Tl Tl2 2 0.0000 0.0000 0.9958 1
Sb Sb3 2 0.0000 0.0000 0.5001 1
Te Te4 8 0.1497 0.3222 0.4923 1
Te Te5 2 0.0000 0.0000 0.2490 1
Te Te6 2 0.0000 0.0000 0.7215 1
] | 0.73 | 0.0 | 0.261 | 0.0 |
MP | Ba3AlN3 | data_[Ba6Al2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.3847]
_cell_length_b [8.3847]
_cell_length_c [5.6100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba3AlN3]
_chemical_formula_sum '[Ba6 Al2 N6]'
_cell_volume [341.5589]
_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 6 0.0577 0.3633 0.7500 1
Al Al1 2 0.3333 0.6667 0.2500 1
N N2 6 0.1246 0.4343 0.2500 1
] | 0.307 | 0.059 | 0.1471 | 0.0618 |
MP | LiGdO2 | data_[Li4Gd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.5240]
_cell_length_b [4.5240]
_cell_length_c [10.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiGdO2]
_chemical_formula_sum '[Li4 Gd4 O8]'
_cell_volume [217.4516]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.0000 0.2227 1
] | 3.152 | 0.041 | 0.56 | 0.0465 |
MP | Sr11LaFe6(MoO6)6 | data_[Sr11La1Fe6Mo6O36]
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
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6368]
_cell_length_b [9.7905]
_cell_length_c [15.0836]
_cell_angle_alpha [78.2603]
_cell_angle_beta [79.4243]
_cell_angle_gamma [73.5734]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr11LaFe6(MoO6)6]
_chemical_formula_sum '[Sr11 La1 Fe6 Mo6 O36]'
_cell_volume [774.6658]
_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 0.1666 0.3789 0.2897 1
Sr Sr1 1 0.1683 0.1254 0.5415 1
Sr Sr2 1 0.1701 0.6261 0.0389 1
Sr Sr3 1 0.1706 0.8683 0.7961 1
Sr Sr4 1 0.4975 0.3739 0.6245 1
Sr Sr5 1 0.4991 0.6228 0.3727 1
Sr Sr6 1 0.5052 0.1160 0.8733 1
Sr Sr7 1 0.5062 0.8658 0.1220 1
Sr Sr8 1 0.8233 0.3886 0.9588 1
Sr Sr9 1 0.8308 0.1294 0.2100 1
Sr Sr10 1 0.8330 0.8762 0.4587 1
La La11 1 0.8202 0.6320 0.7195 1
Fe Fe12 1 0.0022 0.5007 0.5004 1
Fe Fe13 1 0.3324 0.5027 0.8347 1
Fe Fe14 1 0.3343 0.9988 0.3341 1
Fe Fe15 1 0.6634 0.9987 0.6680 1
Fe Fe16 1 0.6657 0.5010 0.1641 1
Fe Fe17 1 0.6676 0.7475 0.9180 1
Mo Mo18 1 0.0007 0.9991 0.9992 1
Mo Mo19 1 0.3310 0.2517 0.0843 1
Mo Mo20 1 0.3332 0.7484 0.5829 1
Mo Mo21 1 0.6685 0.2506 0.4163 1
Mo Mo22 1 0.9983 0.7488 0.2516 1
Mo Mo23 1 0.9998 0.2527 0.7483 1
O O24 1 0.0254 0.3917 0.1311 1
O O25 1 0.0370 0.8860 0.6295 1
O O26 1 0.1068 0.6426 0.5522 1
O O27 1 0.1191 0.1425 0.0483 1
O O28 1 0.2004 0.8588 0.2862 1
O O29 1 0.2045 0.3567 0.7838 1
O O30 1 0.3107 0.6097 0.2047 1
O O31 1 0.3138 0.1090 0.7020 1
O O32 1 0.3330 0.3691 0.9619 1
O O33 1 0.3331 0.6229 0.7071 1
O O34 1 0.3335 0.8759 0.4581 1
O O35 1 0.3341 0.1284 0.2050 1
O O36 1 0.3524 0.3901 0.4643 1
O O37 1 0.3557 0.8935 0.9624 1
O O38 1 0.4623 0.1459 0.3807 1
O O39 1 0.4626 0.6391 0.8777 1
O O40 1 0.5438 0.3567 0.1203 1
O O41 1 0.5595 0.8490 0.6208 1
O O42 1 0.6295 0.6112 0.5367 1
O O43 1 0.6417 0.1073 0.0366 1
O O44 1 0.6685 0.3760 0.2922 1
O O45 1 0.6704 0.6240 0.0423 1
O O46 1 0.6729 0.1223 0.5417 1
O O47 1 0.6792 0.8679 0.7871 1
O O48 1 0.6856 0.8948 0.2978 1
O O49 1 0.6905 0.3989 0.7938 1
O O50 1 0.7973 0.6424 0.2173 1
O O51 1 0.7976 0.1452 0.7129 1
O O52 1 0.8696 0.3562 0.4529 1
O O53 1 0.8766 0.8595 0.9521 1
O O54 1 0.9775 0.6062 0.8631 1
O O55 1 0.9843 0.1109 0.3689 1
O O56 1 0.9924 0.3791 0.6247 1
O O57 1 0.9954 0.6253 0.3769 1
O O58 1 0.9963 0.1295 0.8719 1
O O59 1 0.9996 0.8716 0.1277 1
] | 0.629 | 0.009 | 0.2378 | 0.014 |
MP | Ba2Li3La3(MoO4)8 | data_[Ba2Li3La3Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4108]
_cell_length_b [7.1263]
_cell_length_c [19.5086]
_cell_angle_alpha [89.2825]
_cell_angle_beta [89.6515]
_cell_angle_gamma [68.1137]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2Li3La3(MoO4)8]
_chemical_formula_sum '[Ba2 Li3 La3 Mo8 O32]'
_cell_volume [697.9577]
_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 0.0296 0.9447 0.2382 1
Ba Ba1 1 0.9677 0.0569 0.7654 1
Li Li2 1 0.3128 0.3708 0.2431 1
Li Li3 1 0.6888 0.6266 0.7582 1
Li Li4 1 0.8504 0.2893 0.9631 1
La La5 1 0.1429 0.7066 0.4650 1
La La6 1 0.1471 0.7088 0.0283 1
La La7 1 0.8572 0.2939 0.5368 1
Mo Mo8 1 0.2619 0.4715 0.8464 1
Mo Mo9 1 0.2738 0.4748 0.6569 1
Mo Mo10 1 0.4345 0.1208 0.0934 1
Mo Mo11 1 0.4443 0.1223 0.4048 1
Mo Mo12 1 0.5563 0.8775 0.5954 1
Mo Mo13 1 0.5624 0.8833 0.9055 1
Mo Mo14 1 0.7274 0.5249 0.3442 1
Mo Mo15 1 0.7408 0.5245 0.1545 1
O O16 1 0.0010 0.6946 0.8156 1
O O17 1 0.0615 0.3978 0.7102 1
O O18 1 0.1023 0.5133 0.5717 1
O O19 1 0.1122 0.2882 0.8575 1
O O20 1 0.1933 0.3409 0.0528 1
O O21 1 0.2322 0.0367 0.4610 1
O O22 1 0.2353 0.0743 0.6062 1
O O23 1 0.2719 0.9622 0.9610 1
O O24 1 0.2810 0.1779 0.3252 1
O O25 1 0.2909 0.7095 0.6793 1
O O26 1 0.3024 0.9227 0.1085 1
O O27 1 0.3913 0.5170 0.9273 1
O O28 1 0.3945 0.7117 0.3614 1
O O29 1 0.4548 0.8280 0.8234 1
O O30 1 0.4723 0.3373 0.4516 1
O O31 1 0.4781 0.5974 0.2191 1
O O32 1 0.5185 0.4027 0.7794 1
O O33 1 0.5286 0.6627 0.5480 1
O O34 1 0.5444 0.1722 0.1757 1
O O35 1 0.6061 0.2873 0.6384 1
O O36 1 0.6073 0.4886 0.0740 1
O O37 1 0.6916 0.0779 0.8917 1
O O38 1 0.7075 0.2919 0.3204 1
O O39 1 0.7194 0.8217 0.6747 1
O O40 1 0.7276 0.0304 0.0405 1
O O41 1 0.7656 0.9254 0.3935 1
O O42 1 0.7684 0.9630 0.5387 1
O O43 1 0.8123 0.6721 0.9500 1
O O44 1 0.8967 0.7081 0.1417 1
O O45 1 0.9000 0.4864 0.4285 1
O O46 1 0.9348 0.6023 0.2889 1
O O47 1 0.9982 0.3006 0.1852 1
] | 2.509 | 0.02 | 0.5064 | 0.0264 |
MP | CaLaVFeO6 | data_[Ca4La4V4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8138]
_cell_length_b [7.8138]
_cell_length_c [7.8138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CaLaVFeO6]
_chemical_formula_sum '[Ca4 La4 V4 Fe4 O24]'
_cell_volume [477.0796]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2500 0.2500 0.2500 1
La La1 4 0.2500 0.2500 0.7500 1
V V2 4 0.0000 0.0000 0.5000 1
Fe Fe3 4 0.0000 0.0000 0.0000 1
O O4 24 0.0000 0.0000 0.2531 1
] | 1.078 | 0.136 | 0.3287 | 0.1172 |
MP | NdMn2O5 | data_[Nd4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.5987]
_cell_length_b [8.7317]
_cell_length_c [5.8292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [NdMn2O5]
_chemical_formula_sum '[Nd4 Mn8 O20]'
_cell_volume [386.7659]
_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 0.1412 0.1719 0.0000 1
Mn Mn1 4 0.0000 0.5000 0.2566 1
Mn Mn2 4 0.0901 0.8505 0.5000 1
O O3 8 0.0995 0.7068 0.2469 1
O O4 4 0.0000 0.0000 0.2764 1
O O5 4 0.1519 0.4355 0.5000 1
O O6 4 0.1581 0.4472 0.0000 1
] | 1.179 | 0.0 | 0.3457 | 0.0 |
MP | Fe3B7IO13 | data_[Fe12B28I4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [8.7589]
_cell_length_b [8.7625]
_cell_length_c [12.3878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Fe3B7IO13]
_chemical_formula_sum '[Fe12 B28 I4 O52]'
_cell_volume [950.7679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0008 0.9802 0.0105 1
Fe Fe1 4 0.0018 0.5178 0.0076 1
Fe Fe2 4 0.2420 0.7486 0.7422 1
B B3 4 0.0012 0.4965 0.7560 1
B B4 4 0.0013 0.0027 0.7573 1
B B5 4 0.0486 0.2487 0.8559 1
B B6 4 0.0932 0.2498 0.3288 1
B B7 4 0.2430 0.0963 0.1774 1
B B8 4 0.2432 0.2450 0.0040 1
B B9 4 0.2439 0.4002 0.1765 1
I I10 4 0.2452 0.7489 0.0100 1
O O11 4 0.0330 0.8395 0.7806 1
O O12 4 0.0377 0.6679 0.2824 1
O O13 4 0.0392 0.0912 0.8572 1
O O14 4 0.0459 0.4076 0.3485 1
O O15 4 0.0879 0.4603 0.1594 1
O O16 4 0.0949 0.0561 0.6659 1
O O17 4 0.1212 0.3236 0.9396 1
O O18 4 0.1410 0.1781 0.4306 1
O O19 4 0.1614 0.9767 0.2340 1
O O20 4 0.1650 0.5124 0.7357 1
O O21 4 0.1742 0.1246 0.0709 1
O O22 4 0.1844 0.3597 0.5740 1
O O23 4 0.2263 0.2494 0.2446 1
] | 3.266 | 0.425 | 0.5685 | 0.2654 |
MP | Ba3GaAs3 | data_[Ba24Ga8As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.5906]
_cell_length_b [20.2364]
_cell_length_c [6.8741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3GaAs3]
_chemical_formula_sum '[Ba24 Ga8 As24]'
_cell_volume [1890.5428]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0113 0.5748 0.2745 1
Ba Ba1 8 0.2340 0.5742 0.8117 1
Ba Ba2 4 0.0208 0.7500 0.6632 1
Ba Ba3 4 0.2315 0.7500 0.1861 1
Ga Ga4 8 0.1274 0.1651 0.0170 1
As As5 8 0.0165 0.0915 0.2264 1
As As6 8 0.2404 0.0925 0.8077 1
As As7 4 0.0224 0.2500 0.8258 1
As As8 4 0.2292 0.2500 0.2063 1
] | 0.686 | 0.0 | 0.2511 | 0.0 |
MP | KCa3Mg3Al(SiO3)8 | data_[K1Ca3Mg3Al1Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.3234]
_cell_length_b [9.0016]
_cell_length_c [9.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [KCa3Mg3Al(SiO3)8]
_chemical_formula_sum '[K1 Ca3 Mg3 Al1 Si8 O24]'
_cell_volume [452.2514]
_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 0.5000 0.8111 0.5000 1
Ca Ca1 1 0.0000 0.1941 0.5000 1
Ca Ca2 1 0.0000 0.3017 0.0000 1
Ca Ca3 1 0.5000 0.6957 0.0000 1
Mg Mg4 1 0.0000 0.9053 0.0000 1
Mg Mg5 1 0.5000 0.0915 0.0000 1
Mg Mg6 1 0.5000 0.4065 0.5000 1
Al Al7 1 0.0000 0.5983 0.5000 1
Si Si8 2 0.1842 0.9034 0.7142 1
Si Si9 2 0.1844 0.5933 0.2181 1
Si Si10 2 0.3072 0.4102 0.7842 1
Si Si11 2 0.3134 0.0927 0.2850 1
O O12 2 0.1025 0.9887 0.3467 1
O O13 2 0.1134 0.5205 0.8551 1
O O14 2 0.1734 0.7433 0.6373 1
O O15 2 0.2127 0.4252 0.6118 1
O O16 2 0.2128 0.7490 0.1438 1
O O17 2 0.2248 0.0896 0.1131 1
O O18 2 0.2475 0.5754 0.3894 1
O O19 2 0.2745 0.9045 0.8861 1
O O20 2 0.2909 0.2532 0.8586 1
O O21 2 0.3017 0.2483 0.3641 1
O O22 2 0.3867 0.0192 0.6574 1
O O23 2 0.3917 0.4814 0.1584 1
] | 4.953 | 0.035 | 0.6708 | 0.0411 |
MP | LiCu(PO3)2 | data_[Li4Cu4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
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 [5.5562]
_cell_length_b [12.3947]
_cell_length_c [7.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCu(PO3)2]
_chemical_formula_sum '[Li4 Cu4 P8 O24]'
_cell_volume [510.1902]
_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 0.3886 0.1235 0.6678 1
Cu Cu1 4 0.1738 0.0309 0.2803 1
P P2 4 0.1626 0.6652 0.5224 1
P P3 4 0.3198 0.6225 0.1612 1
O O4 4 0.0814 0.1245 0.0448 1
O O5 4 0.1306 0.7057 0.0569 1
O O6 4 0.2015 0.5124 0.1534 1
O O7 4 0.3015 0.6161 0.6873 1
O O8 4 0.3492 0.6665 0.3659 1
O O9 4 0.4371 0.1355 0.4110 1
] | 1.508 | 0.086 | 0.3947 | 0.0827 |
MP | Cr(CoO3)2 | data_[Cr4Co8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.5198]
_cell_length_b [5.0187]
_cell_length_c [9.7193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cr(CoO3)2]
_chemical_formula_sum '[Cr4 Co8 O24]'
_cell_volume [415.5810]
_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 4 0.0000 0.0000 0.0000 1
Co Co1 8 0.1661 0.5000 0.0000 1
O O2 16 0.1684 0.1705 0.9026 1
O O3 8 0.0000 0.1576 0.5984 1
] | 0.64 | 0.09 | 0.2404 | 0.0857 |
MP | VH14SO11 | data_[V4H56S4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P2_1/c]
_cell_length_a [14.1857]
_cell_length_b [6.5296]
_cell_length_c [11.1627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5537]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH14SO11]
_chemical_formula_sum '[V4 H56 S4 O44]'
_cell_volume [996.1109]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
V V1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0202 0.6112 0.1215 1
H H3 4 0.0897 0.1220 0.4632 1
H H4 4 0.1198 0.1867 0.2050 1
H H5 4 0.1274 0.5653 0.3538 1
H H6 4 0.1514 0.7440 0.4576 1
H H7 4 0.1594 0.5434 0.7018 1
H H8 4 0.2981 0.0817 0.4631 1
H H9 4 0.3207 0.5943 0.6442 1
H H10 4 0.3326 0.2327 0.3691 1
H H11 4 0.3433 0.1185 0.0850 1
H H12 4 0.3694 0.7182 0.3649 1
H H13 4 0.4056 0.6354 0.5040 1
H H14 4 0.4209 0.0205 0.7005 1
H H15 4 0.4665 0.0248 0.2420 1
S S16 4 0.2257 0.5273 0.1721 1
O O17 4 0.0298 0.2031 0.4291 1
O O18 4 0.1004 0.0427 0.1849 1
O O19 4 0.1226 0.6066 0.4372 1
O O20 4 0.1358 0.0332 0.7096 1
O O21 4 0.2030 0.5226 0.0323 1
O O22 4 0.2550 0.7397 0.2184 1
O O23 4 0.3064 0.1191 0.7251 1
O O24 4 0.3547 0.1564 0.4484 1
O O25 4 0.3709 0.5144 0.6172 1
O O26 4 0.4260 0.7148 0.4384 1
O O27 4 0.4780 0.5454 0.1820 1
] | 2.299 | 0.022 | 0.4864 | 0.0285 |
MP | MoO2 | data_[Mo2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6934]
_cell_length_b [3.1249]
_cell_length_c [5.0722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoO2]
_chemical_formula_sum '[Mo2 O4]'
_cell_volume [83.2047]
_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
[
Mo Mo0 2 0.0000 0.0000 0.0000 1
O O1 4 0.2354 0.5000 0.2098 1
] | 0.982 | 0.21 | 0.3116 | 0.1617 |
MP | Na3Cr2(PO4)3 | data_[Na12Cr8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.2045]
_cell_length_b [8.8034]
_cell_length_c [8.8921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Cr2(PO4)3]
_chemical_formula_sum '[Na12 Cr8 P12 O48]'
_cell_volume [976.8252]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1834 0.0684 0.7506 1
Na Na1 4 0.2500 0.2500 0.5000 1
Cr Cr2 8 0.1012 0.2524 0.0578 1
P P3 8 0.1447 0.3975 0.7517 1
P P4 4 0.0000 0.0429 0.2500 1
O O5 8 0.0482 0.3191 0.5832 1
O O6 8 0.0739 0.0558 0.9228 1
O O7 8 0.0796 0.1398 0.2347 1
O O8 8 0.1502 0.3699 0.9277 1
O O9 8 0.1529 0.5715 0.7359 1
O O10 8 0.2431 0.3232 0.7649 1
] | 2.942 | 0.0 | 0.5436 | 0.0 |
MP | KCuTe | data_[K2Cu2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.4726]
_cell_length_b [4.4726]
_cell_length_c [10.1576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KCuTe]
_chemical_formula_sum '[K2 Cu2 Te2]'
_cell_volume [175.9716]
_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 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.7500 1
Te Te2 2 0.3333 0.6667 0.2500 1
] | 0.604 | 0.0 | 0.2317 | 0.0 |
MP | Rb6Co2O7 | data_[Rb12Co4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.6828]
_cell_length_b [9.6828]
_cell_length_c [10.0186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Rb6Co2O7]
_chemical_formula_sum '[Rb12 Co4 O14]'
_cell_volume [813.4624]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0318 0.3703 0.8758 1
Rb Rb1 6 0.0378 0.3898 0.3731 1
Co Co2 2 0.3333 0.6667 0.0646 1
Co Co3 2 0.3333 0.6667 0.6843 1
O O4 6 0.1697 0.4801 0.1215 1
O O5 6 0.1749 0.4757 0.6273 1
O O6 2 0.3333 0.6667 0.8734 1
] | 1.262 | 0.031 | 0.3589 | 0.0374 |
MP | CsK2AuO2 | data_[Cs4K8Au4O8]
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
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7122]
_cell_length_b [7.4601]
_cell_length_c [6.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsK2AuO2]
_chemical_formula_sum '[Cs4 K8 Au4 O8]'
_cell_volume [603.6012]
_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 0.0942 0.7500 0.1827 1
K K1 8 0.1394 0.0023 0.6389 1
Au Au2 4 0.1229 0.2500 0.1725 1
O O3 4 0.0182 0.2500 0.4152 1
O O4 4 0.2261 0.2500 0.9278 1
] | 2.184 | 0.0 | 0.4748 | 0.0 |
MP | Li2FeNi3O8 | data_[Li8Fe4Ni12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1025]
_cell_length_b [8.1414]
_cell_length_c [8.3053]
_cell_angle_alpha [89.8806]
_cell_angle_beta [89.7589]
_cell_angle_gamma [89.9689]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FeNi3O8]
_chemical_formula_sum '[Li8 Fe4 Ni12 O32]'
_cell_volume [547.8593]
_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 1 0.2496 0.7518 0.2486 1
Li Li1 1 0.2507 0.2547 0.7472 1
Li Li2 1 0.4998 0.0006 0.5052 1
Li Li3 1 0.5004 0.4995 0.0029 1
Li Li4 1 0.7496 0.2522 0.2442 1
Li Li5 1 0.7516 0.7490 0.7476 1
Li Li6 1 0.9991 0.4961 0.5037 1
Li Li7 1 0.9998 0.9945 0.0011 1
Fe Fe8 1 0.1226 0.3786 0.1247 1
Fe Fe9 1 0.3764 0.8741 0.8729 1
Fe Fe10 1 0.6270 0.6271 0.3786 1
Fe Fe11 1 0.8752 0.1276 0.6280 1
Ni Ni12 1 0.1204 0.6203 0.8660 1
Ni Ni13 1 0.1274 0.8713 0.6170 1
Ni Ni14 1 0.1287 0.1182 0.3733 1
Ni Ni15 1 0.3718 0.6242 0.6208 1
Ni Ni16 1 0.3767 0.3714 0.3760 1
Ni Ni17 1 0.3770 0.1225 0.1287 1
Ni Ni18 1 0.6202 0.3778 0.6330 1
Ni Ni19 1 0.6246 0.1308 0.8805 1
Ni Ni20 1 0.6270 0.8785 0.1242 1
Ni Ni21 1 0.8721 0.3765 0.8761 1
Ni Ni22 1 0.8739 0.6291 0.1220 1
Ni Ni23 1 0.8781 0.8740 0.3776 1
O O24 1 0.1038 0.3817 0.8813 1
O O25 1 0.1069 0.6191 0.1165 1
O O26 1 0.1110 0.8871 0.3887 1
O O27 1 0.1261 0.1038 0.6023 1
O O28 1 0.1272 0.8628 0.8428 1
O O29 1 0.1375 0.3480 0.3697 1
O O30 1 0.1423 0.6434 0.6199 1
O O31 1 0.1452 0.1255 0.1454 1
O O32 1 0.3535 0.6248 0.8495 1
O O33 1 0.3579 0.8556 0.6287 1
O O34 1 0.3587 0.1198 0.3549 1
O O35 1 0.3717 0.3532 0.1472 1
O O36 1 0.3812 0.3939 0.6042 1
O O37 1 0.3876 0.8919 0.1134 1
O O38 1 0.3918 0.6267 0.3948 1
O O39 1 0.3926 0.1276 0.8995 1
O O40 1 0.6028 0.6070 0.6255 1
O O41 1 0.6100 0.1112 0.1091 1
O O42 1 0.6142 0.3912 0.3843 1
O O43 1 0.6200 0.9013 0.8750 1
O O44 1 0.6251 0.1459 0.6521 1
O O45 1 0.6393 0.6480 0.1317 1
O O46 1 0.6418 0.3605 0.8747 1
O O47 1 0.6487 0.8650 0.3774 1
O O48 1 0.8565 0.1425 0.8735 1
O O49 1 0.8619 0.6432 0.3736 1
O O50 1 0.8629 0.3701 0.6499 1
O O51 1 0.8648 0.8643 0.1509 1
O O52 1 0.8767 0.3921 0.1022 1
O O53 1 0.8908 0.6060 0.8760 1
O O54 1 0.8942 0.1075 0.3809 1
O O55 1 0.8957 0.8788 0.6045 1
] | 0.08 | 0.021 | 0.0543 | 0.0275 |
MP | RbHfMg30O31 | data_[Rb1Hf1Mg30O31]
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
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [8.7332]
_cell_length_b [8.7332]
_cell_length_c [8.6087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [RbHfMg30O31]
_chemical_formula_sum '[Rb1 Hf1 Mg30 O31]'
_cell_volume [656.5804]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0192 1
Hf Hf1 1 0.5000 0.5000 0.9995 1
Mg Mg2 4 0.0000 0.2494 0.7471 1
Mg Mg3 4 0.0000 0.2584 0.2561 1
Mg Mg4 4 0.2426 0.5000 0.7436 1
Mg Mg5 4 0.2446 0.5000 0.2564 1
Mg Mg6 4 0.2454 0.2454 0.9996 1
Mg Mg7 4 0.2482 0.2482 0.5004 1
Mg Mg8 2 0.0000 0.5000 0.5023 1
Mg Mg9 2 0.0000 0.5000 0.9982 1
Mg Mg10 1 0.0000 0.0000 0.4901 1
Mg Mg11 1 0.5000 0.5000 0.5003 1
O O12 4 0.0000 0.2585 0.5016 1
O O13 4 0.0000 0.2793 0.9991 1
O O14 4 0.2509 0.2509 0.7516 1
O O15 4 0.2527 0.2527 0.2482 1
O O16 4 0.2529 0.5000 0.5000 1
O O17 4 0.2591 0.5000 1.0000 1
O O18 2 0.0000 0.5000 0.2545 1
O O19 2 0.0000 0.5000 0.7465 1
O O20 1 0.0000 0.0000 0.7239 1
O O21 1 0.5000 0.5000 0.2466 1
O O22 1 0.5000 0.5000 0.7533 1
] | 0.02 | 0.134 | 0.0183 | 0.1159 |
MP | RbHo(MoO4)2 | data_[Rb4Ho4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1466]
_cell_length_b [19.1437]
_cell_length_c [8.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbHo(MoO4)2]
_chemical_formula_sum '[Rb4 Ho4 Mo8 O32]'
_cell_volume [807.7981]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2289 0.7500 1
Ho Ho1 4 0.0000 0.0066 0.2500 1
Mo Mo2 8 0.0252 0.4031 0.0152 1
O O3 8 0.0912 0.3170 0.4756 1
O O4 8 0.2341 0.4055 0.8393 1
O O5 8 0.2422 0.4136 0.1887 1
O O6 8 0.2469 0.0352 0.0062 1
] | 3.625 | 0.0 | 0.5937 | 0.0 |
MP | Sn4P2O9 | data_[Sn16P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7302]
_cell_length_b [7.2529]
_cell_length_c [13.6988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sn4P2O9]
_chemical_formula_sum '[Sn16 P8 O36]'
_cell_volume [966.7493]
_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 0.1354 0.0150 0.1636 1
Sn Sn1 4 0.0341 0.7500 0.6096 1
Sn Sn2 4 0.1917 0.2500 0.9092 1
P P3 4 0.0435 0.2500 0.6367 1
P P4 4 0.1497 0.7500 0.9499 1
O O5 8 0.0854 0.5718 0.9057 1
O O6 8 0.1315 0.0718 0.6293 1
O O7 4 0.0433 0.7500 0.2694 1
O O8 4 0.0639 0.7500 0.4515 1
O O9 4 0.1071 0.7500 0.0643 1
O O10 4 0.1947 0.2500 0.4366 1
O O11 4 0.2021 0.2500 0.0625 1
] | 2.346 | 0.088 | 0.491 | 0.0842 |
MP | Cs2Tb6Te7N2 | data_[Cs4Tb12Te14N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [24.2878]
_cell_length_b [4.2232]
_cell_length_c [11.5359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs2Tb6Te7N2]
_chemical_formula_sum '[Cs4 Tb12 Te14 N4]'
_cell_volume [1149.5725]
_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 0.0680 0.0000 0.6995 1
Cs Cs1 2 0.4360 0.5000 0.3040 1
Tb Tb2 2 0.0919 0.5000 0.1359 1
Tb Tb3 2 0.1653 0.0000 0.3889 1
Tb Tb4 2 0.2162 0.0000 0.1316 1
Tb Tb5 2 0.2857 0.5000 0.8700 1
Tb Tb6 2 0.3357 0.5000 0.6110 1
Tb Tb7 2 0.4095 0.0000 0.8620 1
Te Te8 2 0.0012 0.0000 0.9969 1
Te Te9 2 0.0762 0.5000 0.4031 1
Te Te10 2 0.1649 0.5000 0.9432 1
Te Te11 2 0.2418 0.0000 0.6612 1
Te Te12 2 0.2606 0.5000 0.3389 1
Te Te13 2 0.3364 0.0000 0.0575 1
Te Te14 2 0.4249 0.0000 0.5958 1
N N15 2 0.1383 0.0000 0.1948 1
N N16 2 0.3632 0.5000 0.8054 1
] | 0.743 | 0.0 | 0.2638 | 0.0 |
MP | CaLaGaO4 | data_[Ca4La4Ga4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9056]
_cell_length_b [6.8932]
_cell_length_c [5.3925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaLaGaO4]
_chemical_formula_sum '[Ca4 La4 Ga4 O16]'
_cell_volume [442.5465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
La La1 4 0.2206 0.7500 0.5071 1
Ga Ga2 4 0.0900 0.2500 0.5669 1
O O3 8 0.1626 0.0408 0.7293 1
O O4 4 0.0506 0.7500 0.2768 1
O O5 4 0.0920 0.2500 0.2254 1
] | 3.455 | 0.0 | 0.5821 | 0.0 |
MP | Ga8(Pb3O7)3 | data_[Ga32Pb36O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.6769]
_cell_length_b [13.6769]
_cell_length_c [13.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ga8(Pb3O7)3]
_chemical_formula_sum '[Ga32 Pb36 O84]'
_cell_volume [2558.3933]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 24 0.0471 0.6061 0.2186 1
Ga Ga1 8 0.0768 0.0768 0.0768 1
Pb Pb2 24 0.0408 0.6226 0.7387 1
Pb Pb3 8 0.2257 0.2257 0.2257 1
Pb Pb4 4 0.0000 0.0000 0.5000 1
O O5 24 0.0087 0.6718 0.1054 1
O O6 24 0.0509 0.2104 0.0570 1
O O7 24 0.1258 0.6877 0.2926 1
O O8 8 0.1083 0.6083 0.8917 1
O O9 4 0.0000 0.0000 0.0000 1
] | 2.654 | 0.002 | 0.5194 | 0.0042 |
MP | LiFe2(SO4)3 | data_[Li4Fe8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5296]
_cell_length_b [8.8174]
_cell_length_c [14.6916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4277]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiFe2(SO4)3]
_chemical_formula_sum '[Li4 Fe8 S12 O48]'
_cell_volume [911.3984]
_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 0.0133 0.2209 0.3199 1
Fe Fe1 4 0.1458 0.5368 0.3925 1
Fe Fe2 4 0.3700 0.5343 0.1161 1
S S3 4 0.0370 0.1076 0.6449 1
S S4 4 0.2575 0.6205 0.6531 1
S S5 4 0.4541 0.2460 0.4927 1
O O6 4 0.0216 0.2447 0.1872 1
O O7 4 0.0845 0.5142 0.2281 1
O O8 4 0.1155 0.5914 0.6793 1
O O9 4 0.1485 0.5676 0.9570 1
O O10 4 0.1788 0.5830 0.5379 1
O O11 4 0.1868 0.1153 0.6228 1
O O12 4 0.2578 0.1907 0.9362 1
O O13 4 0.2996 0.7124 0.1730 1
O O14 4 0.4038 0.6381 0.4414 1
O O15 4 0.4304 0.5276 0.7257 1
O O16 4 0.4727 0.1851 0.4042 1
O O17 4 0.4753 0.1216 0.5672 1
] | 1.355 | 0.012 | 0.373 | 0.0176 |
MP | Na5CuS4(NO6)2 | data_[Na10Cu2S8N4O24]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [11.3934]
_cell_length_b [11.3934]
_cell_length_c [5.5070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Na5CuS4(NO6)2]
_chemical_formula_sum '[Na10 Cu2 S8 N4 O24]'
_cell_volume [714.8552]
_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 0.1971 0.7279 0.7819 1
Na Na1 4 0.2330 0.4901 0.2571 1
Na Na2 2 0.0000 0.5000 0.7897 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
Cu Cu4 1 0.0000 0.0000 0.5000 1
S S5 4 0.0239 0.6939 0.2772 1
S S6 4 0.0943 0.8622 0.2495 1
N N7 4 0.2997 0.3933 0.7442 1
O O8 4 0.0552 0.6497 0.5218 1
O O9 4 0.0862 0.6226 0.0894 1
O O10 4 0.1039 0.3086 0.2356 1
O O11 4 0.2150 0.4641 0.7293 1
O O12 4 0.3407 0.3639 0.9499 1
O O13 4 0.3462 0.3524 0.5524 1
] | 1.219 | 0.329 | 0.3521 | 0.2227 |
MP | DyZr6(PO4)9 | data_[Dy2Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.9444]
_cell_length_b [8.9444]
_cell_length_c [22.9487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [DyZr6(PO4)9]
_chemical_formula_sum '[Dy2 Zr12 P18 O72]'
_cell_volume [1589.9689]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.1493 1
Zr Zr2 4 0.3333 0.6667 0.5285 1
Zr Zr3 4 0.3333 0.6667 0.8128 1
P P4 12 0.0548 0.3735 0.4210 1
P P5 6 0.0000 0.2917 0.7500 1
O O6 12 0.0095 0.1773 0.4216 1
O O7 12 0.0309 0.2048 0.6960 1
O O8 12 0.1156 0.4913 0.0746 1
O O9 12 0.1473 0.4609 0.3643 1
O O10 12 0.1591 0.4682 0.7600 1
O O11 12 0.1718 0.4549 0.4742 1
] | 3.692 | 0.009 | 0.5982 | 0.014 |
MP | K3(MoO3)10 | data_[K3Mo10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5565]
_cell_length_b [9.6899]
_cell_length_c [9.7478]
_cell_angle_alpha [111.9360]
_cell_angle_beta [100.8285]
_cell_angle_gamma [110.1571]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3(MoO3)10]
_chemical_formula_sum '[K3 Mo10 O30]'
_cell_volume [732.2384]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3436 0.7479 0.2767 1
K K1 1 0.0000 0.5000 0.5000 1
Mo Mo2 2 0.0121 0.7885 0.9631 1
Mo Mo3 2 0.1788 0.9245 0.6852 1
Mo Mo4 2 0.2379 0.0895 0.3973 1
Mo Mo5 2 0.3406 0.4226 0.8002 1
Mo Mo6 2 0.4804 0.7812 0.7013 1
O O7 2 0.0360 0.1182 0.3805 1
O O8 2 0.0818 0.4290 0.1110 1
O O9 2 0.1174 0.8222 0.8266 1
O O10 2 0.1385 0.1521 0.0480 1
O O11 2 0.1471 0.3329 0.7902 1
O O12 2 0.1479 0.8968 0.1779 1
O O13 2 0.1912 0.9588 0.5005 1
O O14 2 0.2596 0.7655 0.6133 1
O O15 2 0.3212 0.1252 0.8254 1
O O16 2 0.3470 0.2794 0.3549 1
O O17 2 0.3585 0.5939 0.7622 1
O O18 2 0.3661 0.2851 0.6354 1
O O19 2 0.4352 0.0688 0.1049 1
O O20 2 0.4517 0.0899 0.4082 1
O O21 1 0.5000 0.5000 0.0000 1
O O22 1 0.5000 0.5000 0.5000 1
] | 0.62 | 0.186 | 0.2356 | 0.1479 |
MP | NaCu4P2ClO9 | data_[Na4Cu16P8Cl4O36]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4861]
_cell_length_b [6.4688]
_cell_length_c [16.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCu4P2ClO9]
_chemical_formula_sum '[Na4 Cu16 P8 Cl4 O36]'
_cell_volume [866.4155]
_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 0.3434 0.5011 0.8268 1
Cu Cu1 4 0.1049 0.7399 0.1644 1
Cu Cu2 4 0.3059 0.5032 0.3471 1
Cu Cu3 4 0.3283 0.7487 0.5552 1
Cu Cu4 2 0.0000 0.0000 0.0000 1
Cu Cu5 2 0.0000 0.0000 0.5000 1
P P6 4 0.0379 0.2466 0.6912 1
P P7 4 0.3816 0.2351 0.0162 1
Cl Cl8 4 0.4128 0.7199 0.2099 1
O O9 4 0.0197 0.0560 0.6327 1
O O10 4 0.0655 0.0570 0.1458 1
O O11 4 0.0947 0.7499 0.0467 1
O O12 4 0.1310 0.7278 0.2873 1
O O13 4 0.1768 0.2183 0.7777 1
O O14 4 0.2606 0.0514 0.0117 1
O O15 4 0.2944 0.0581 0.5168 1
O O16 4 0.4320 0.2198 0.9321 1
O O17 4 0.4538 0.7201 0.4085 1
] | 0.126 | 0.009 | 0.0767 | 0.014 |
MP | CN4Cl | data_[C4N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3396]
_cell_length_b [13.6212]
_cell_length_c [8.3052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CN4Cl]
_chemical_formula_sum '[C4 N16 Cl4]'
_cell_volume [664.6847]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.3393 0.1150 0.3053 1
N N1 4 0.0530 0.1349 0.7198 1
N N2 4 0.0708 0.5982 0.7337 1
N N3 4 0.2453 0.1109 0.4110 1
N N4 4 0.4356 0.1193 0.2012 1
Cl Cl5 4 0.3732 0.6438 0.4767 1
] | 1.229 | 0.936 | 0.3537 | 0.437 |
MP | Cs2CaF4 | data_[Cs4Ca2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5625]
_cell_length_b [4.5625]
_cell_length_c [15.0696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2CaF4]
_chemical_formula_sum '[Cs4 Ca2 F8]'
_cell_volume [313.6952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.3507 1
Ca Ca1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1515 1
F F3 4 0.0000 0.5000 0.0000 1
] | 6.091 | 0.0 | 0.7229 | 0.0 |
MP | CsScAs2(HO4)2 | data_[Cs4Sc4As8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6304]
_cell_length_b [9.5750]
_cell_length_c [15.2946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsScAs2(HO4)2]
_chemical_formula_sum '[Cs4 Sc4 As8 H8 O32]'
_cell_volume [820.2363]
_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 0.2292 0.5058 0.8916 1
Sc Sc1 4 0.2437 0.5346 0.3470 1
As As2 4 0.2153 0.6490 0.5596 1
As As3 4 0.2809 0.2490 0.1913 1
H H4 4 0.2576 0.2089 0.0410 1
H H5 4 0.3306 0.6923 0.1713 1
O O6 4 0.0713 0.1295 0.2128 1
O O7 4 0.0748 0.1137 0.9232 1
O O8 4 0.2284 0.0924 0.7347 1
O O9 4 0.2424 0.6781 0.4515 1
O O10 4 0.2629 0.2057 0.5774 1
O O11 4 0.2840 0.6834 0.1057 1
O O12 4 0.4135 0.5307 0.6064 1
O O13 4 0.4332 0.6937 0.2770 1
] | 3.864 | 0.003 | 0.6093 | 0.0058 |
MP | GdTa3O9 | data_[Gd4Ta12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5871]
_cell_length_b [9.7064]
_cell_length_c [13.6973]
_cell_angle_alpha [90.3774]
_cell_angle_beta [89.9979]
_cell_angle_gamma [90.0076]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [GdTa3O9]
_chemical_formula_sum '[Gd4 Ta12 O36]'
_cell_volume [742.7960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2750 0.9164 0.9182 1
Gd Gd1 2 0.2765 0.5744 0.5738 1
Ta Ta2 2 0.2453 0.9159 0.1722 1
Ta Ta3 2 0.2457 0.2610 0.9986 1
Ta Ta4 2 0.2464 0.5848 0.3256 1
Ta Ta5 2 0.2464 0.2366 0.5009 1
Ta Ta6 2 0.2522 0.5832 0.8339 1
Ta Ta7 2 0.2526 0.9155 0.6668 1
O O8 2 0.0003 0.8479 0.0756 1
O O9 2 0.0003 0.3566 0.5717 1
O O10 2 0.0074 0.8206 0.5851 1
O O11 2 0.0076 0.5080 0.7420 1
O O12 2 0.0104 0.9915 0.7599 1
O O13 2 0.0105 0.6832 0.9144 1
O O14 2 0.2449 0.7510 0.7510 1
O O15 2 0.2550 0.7524 0.2523 1
O O16 2 0.2551 0.0740 0.0737 1
O O17 2 0.2565 0.4199 0.9169 1
O O18 2 0.2573 0.0839 0.5872 1
O O19 2 0.2696 0.4247 0.4250 1
O O20 2 0.4869 0.5089 0.7385 1
O O21 2 0.4871 0.8150 0.5848 1
O O22 2 0.4874 0.9873 0.7642 1
O O23 2 0.4881 0.6893 0.9132 1
O O24 2 0.4997 0.1484 0.9262 1
O O25 2 0.4998 0.3520 0.5740 1
] | 2.007 | 0.037 | 0.4559 | 0.0429 |
MP | Ca2LaGeS4Cl3 | data_[Ca8La4Ge4S16Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.6356]
_cell_length_b [17.1951]
_cell_length_c [6.3958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2LaGeS4Cl3]
_chemical_formula_sum '[Ca8 La4 Ge4 S16 Cl12]'
_cell_volume [1059.6982]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2159 0.4097 0.0727 1
La La1 4 0.0000 0.1880 0.0725 1
Ge Ge2 4 0.0000 0.3361 0.4975 1
S S3 8 0.1846 0.2750 0.3572 1
S S4 4 0.0000 0.3339 0.8506 1
S S5 4 0.0000 0.4543 0.3561 1
Cl Cl6 8 0.1838 0.0612 0.1741 1
Cl Cl7 4 0.0000 0.1218 0.6648 1
] | 2.441 | 0.012 | 0.5001 | 0.0176 |
MP | AgH2SNO3 | data_[Ag8H16S8N8O24]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9633]
_cell_length_b [11.8700]
_cell_length_c [8.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgH2SNO3]
_chemical_formula_sum '[Ag8 H16 S8 N8 O24]'
_cell_volume [776.8355]
_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
[
Ag Ag0 8 0.1161 0.1032 0.2495 1
H H1 8 0.0068 0.1061 0.6368 1
H H2 8 0.2044 0.6123 0.8829 1
S S3 8 0.1197 0.6633 0.6310 1
N N4 8 0.1069 0.5892 0.8072 1
O O5 8 0.0378 0.1370 0.9519 1
O O6 8 0.1346 0.7150 0.1712 1
O O7 8 0.2278 0.1201 0.5528 1
] | 3.073 | 0.08 | 0.5539 | 0.0783 |
MP | Be2GeO4 | data_[Be36Ge18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.8752]
_cell_length_b [12.8752]
_cell_length_c [8.5221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Be2GeO4]
_chemical_formula_sum '[Be36 Ge18 O72]'
_cell_volume [1223.4573]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 18 0.0138 0.8052 0.9156 1
Be Be1 18 0.0198 0.8067 0.5849 1
Ge Ge2 18 0.0178 0.8053 0.2499 1
O O3 18 0.0016 0.3410 0.7495 1
O O4 18 0.0803 0.8745 0.7505 1
O O5 18 0.0894 0.8795 0.0735 1
O O6 18 0.0940 0.8813 0.4247 1
] | 4.204 | 0.002 | 0.63 | 0.0042 |
MP | CsLaZr6FeCl18 | data_[Cs2La2Zr12Fe2Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [9.8622]
_cell_length_b [9.8622]
_cell_length_c [18.7329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [CsLaZr6FeCl18]
_chemical_formula_sum '[Cs2 La2 Zr12 Fe2 Cl36]'
_cell_volume [1577.9115]
_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 0.3333 0.6667 0.2500 1
La La1 2 0.3333 0.6667 0.7500 1
Zr Zr2 12 0.0420 0.2199 0.5749 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Cl Cl4 12 0.0443 0.2326 0.3416 1
Cl Cl5 12 0.0811 0.4563 0.6634 1
Cl Cl6 12 0.1465 0.4195 0.0012 1
] | 1.243 | 0.0 | 0.3559 | 0.0 |
MP | Ba3Lu4O9 | data_[Ba9Lu12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0277]
_cell_length_b [6.0277]
_cell_length_c [25.0649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Lu4O9]
_chemical_formula_sum '[Ba9 Lu12 O27]'
_cell_volume [788.6844]
_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
[
Ba Ba0 3 0.0000 0.0000 0.1613 1
Ba Ba1 3 0.0000 0.0000 0.5815 1
Ba Ba2 3 0.0000 0.0000 0.9973 1
Lu Lu3 3 0.0000 0.0000 0.2978 1
Lu Lu4 3 0.0000 0.0000 0.4222 1
Lu Lu5 3 0.0000 0.0000 0.7365 1
Lu Lu6 3 0.0000 0.0000 0.8607 1
O O7 9 0.0113 0.5401 0.0227 1
O O8 9 0.1501 0.8043 0.4685 1
O O9 9 0.1618 0.8282 0.9125 1
] | 3.168 | 0.0 | 0.5612 | 0.0 |
MP | NaDy3Ti2(SbO7)2 | data_[Na2Dy6Ti4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.3074]
_cell_length_b [7.2905]
_cell_length_c [12.6003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NaDy3Ti2(SbO7)2]
_chemical_formula_sum '[Na2 Dy6 Ti4 Sb4 O28]'
_cell_volume [549.5526]
_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 0.5000 0.0000 0.0000 1
Dy Dy1 2 0.0000 0.2267 0.7500 1
Dy Dy2 2 0.5000 0.2458 0.7500 1
Dy Dy3 2 0.5000 0.5000 0.0000 1
Ti Ti4 2 0.0000 0.2630 0.2500 1
Ti Ti5 2 0.0000 0.5000 0.0000 1
Sb Sb6 2 0.0000 0.0000 0.0000 1
Sb Sb7 2 0.5000 0.2546 0.2500 1
O O8 4 0.0568 0.0484 0.3668 1
O O9 4 0.0759 0.4465 0.3788 1
O O10 4 0.0780 0.2506 0.5789 1
O O11 4 0.3236 0.2698 0.3241 1
O O12 4 0.3256 0.4568 0.1227 1
O O13 4 0.3311 0.0427 0.1294 1
O O14 4 0.3652 0.2636 0.8673 1
] | 2.59 | 0.0 | 0.5137 | 0.0 |
MP | Li4Mn5Fe(PO4)6 | data_[Li4Mn5Fe1P6O24]
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
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 [8.4761]
_cell_length_b [8.5993]
_cell_length_c [8.6875]
_cell_angle_alpha [62.4841]
_cell_angle_beta [63.3881]
_cell_angle_gamma [63.5009]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5Fe(PO4)6]
_chemical_formula_sum '[Li4 Mn5 Fe1 P6 O24]'
_cell_volume [478.6971]
_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 0.2652 0.8491 0.6548 1
Li Li1 1 0.6520 0.2594 0.8549 1
Li Li2 1 0.7426 0.1510 0.3593 1
Li Li3 1 0.8505 0.6556 0.2643 1
Mn Mn4 1 0.0136 0.0009 0.9909 1
Mn Mn5 1 0.1467 0.1503 0.1482 1
Mn Mn6 1 0.3491 0.3538 0.3504 1
Mn Mn7 1 0.4916 0.5029 0.5020 1
Mn Mn8 1 0.6566 0.6501 0.6580 1
Fe Fe9 1 0.8485 0.8460 0.8479 1
P P10 1 0.0567 0.7537 0.4433 1
P P11 1 0.2462 0.5491 0.9506 1
P P12 1 0.4435 0.0500 0.7497 1
P P13 1 0.5595 0.9534 0.2467 1
P P14 1 0.7535 0.4413 0.0554 1
P P15 1 0.9362 0.2456 0.5528 1
O O16 1 0.0027 0.8131 0.6088 1
O O17 1 0.0628 0.9240 0.2604 1
O O18 1 0.0905 0.7444 0.9253 1
O O19 1 0.1005 0.3042 0.5068 1
O O20 1 0.1796 0.3897 0.9945 1
O O21 1 0.2484 0.6089 0.4284 1
O O22 1 0.2544 0.0745 0.8992 1
O O23 1 0.3126 0.5201 0.0997 1
O O24 1 0.3895 0.0153 0.1878 1
O O25 1 0.3917 0.5736 0.7558 1
O O26 1 0.4570 0.2334 0.5902 1
O O27 1 0.4641 0.9008 0.6841 1
O O28 1 0.5556 0.0970 0.3068 1
O O29 1 0.5735 0.7567 0.3937 1
O O30 1 0.6047 0.9927 0.8243 1
O O31 1 0.6114 0.4230 0.2487 1
O O32 1 0.6873 0.4565 0.9095 1
O O33 1 0.7434 0.3969 0.5873 1
O O34 1 0.7509 0.9230 0.0889 1
O O35 1 0.8191 0.6043 0.0033 1
O O36 1 0.9059 0.6892 0.4582 1
O O37 1 0.9108 0.2490 0.0787 1
O O38 1 0.9222 0.0884 0.7479 1
O O39 1 0.9492 0.1862 0.4057 1
] | 0.321 | 0.071 | 0.1518 | 0.0714 |
MP | CsTmSiS4 | data_[Cs4Tm4Si4S16]
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
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3611]
_cell_length_b [6.7153]
_cell_length_c [18.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsTmSiS4]
_chemical_formula_sum '[Cs4 Tm4 Si4 S16]'
_cell_volume [769.1999]
_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 0.0024 0.5065 0.0325 1
Tm Tm1 4 0.2078 0.0212 0.7287 1
Si Si2 4 0.2084 0.5179 0.3293 1
S S3 4 0.0562 0.0111 0.0996 1
S S4 4 0.0665 0.2515 0.8498 1
S S5 4 0.1004 0.5809 0.2200 1
S S6 4 0.1025 0.7457 0.8398 1
] | 2.969 | 0.0 | 0.5458 | 0.0 |
MP | Y(AgCl2)3 | data_[Y3Ag9Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.9966]
_cell_length_b [6.9966]
_cell_length_c [18.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(AgCl2)3]
_chemical_formula_sum '[Y3 Ag9 Cl18]'
_cell_volume [786.0176]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 3 0.0000 0.0000 0.0000 1
Ag Ag1 6 0.0000 0.0000 0.2075 1
Ag Ag2 3 -0.0000 0.0000 0.5000 1
Cl Cl3 18 0.0177 0.7026 0.0853 1
] | 2.807 | 0.011 | 0.5325 | 0.0164 |
MP | K10MnMo7O27 | data_[K20Mn2Mo14O54]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [18.7778]
_cell_length_b [8.1320]
_cell_length_c [10.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K10MnMo7O27]
_chemical_formula_sum '[K20 Mn2 Mo14 O54]'
_cell_volume [1652.2947]
_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 0.1408 0.6180 0.8653 1
K K1 4 0.1523 0.2649 0.5086 1
K K2 4 0.1779 0.9512 0.1929 1
K K3 4 0.1840 0.7398 0.5224 1
K K4 2 0.0000 0.6182 0.2664 1
K K5 2 0.0000 0.9080 0.6231 1
Mn Mn6 2 0.0000 0.2940 0.0125 1
Mo Mo7 4 0.1541 0.0934 0.8476 1
Mo Mo8 4 0.1689 0.4675 0.1782 1
Mo Mo9 2 0.0000 0.1000 0.3227 1
Mo Mo10 2 0.0000 0.4436 0.6814 1
Mo Mo11 2 0.0000 0.8884 0.9999 1
O O12 4 0.0700 0.0934 0.9375 1
O O13 4 0.0745 0.7925 0.0717 1
O O14 4 0.0774 0.0015 0.3868 1
O O15 4 0.0783 0.5507 0.6281 1
O O16 4 0.0867 0.4102 0.1008 1
O O17 4 0.1466 0.9767 0.7077 1
O O18 4 0.1477 0.6017 0.3046 1
O O19 4 0.1789 0.2963 0.8081 1
O O20 4 0.2125 0.2861 0.2352 1
O O21 4 0.2242 0.0081 0.9402 1
O O22 4 0.2271 0.5641 0.0682 1
O O23 2 0.0000 0.0795 0.1527 1
O O24 2 0.0000 0.2376 0.6249 1
O O25 2 0.0000 0.3110 0.3607 1
O O26 2 0.0000 0.4360 0.8492 1
O O27 2 0.0000 0.8015 0.8499 1
] | 2.963 | 0.075 | 0.5453 | 0.0745 |
MP | Li2VP2O7 | data_[Li8V4P8O28]
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 [P2_1/c]
_cell_length_a [5.1606]
_cell_length_b [13.7148]
_cell_length_c [9.3715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VP2O7]
_chemical_formula_sum '[Li8 V4 P8 O28]'
_cell_volume [564.2085]
_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 0.0442 0.1034 0.8618 1
Li Li1 4 0.4318 0.1959 0.6668 1
V V2 4 0.0266 0.1600 0.2341 1
P P3 4 0.2601 0.6775 0.0313 1
P P4 4 0.4768 0.5264 0.2747 1
O O5 4 0.0174 0.1896 0.6481 1
O O6 4 0.2061 0.7286 0.1597 1
O O7 4 0.2258 0.5279 0.3172 1
O O8 4 0.2716 0.1029 0.1232 1
O O9 4 0.3000 0.5627 0.0757 1
O O10 4 0.3956 0.5731 0.7238 1
O O11 4 0.4434 0.2112 0.4551 1
] | 2.159 | 0.055 | 0.4722 | 0.0585 |
MP | CsMo3I3Cl4 | data_[Cs4Mo12I12Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [10.8136]
_cell_length_b [10.8136]
_cell_length_c [16.3380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [CsMo3I3Cl4]
_chemical_formula_sum '[Cs4 Mo12 I12 Cl16]'
_cell_volume [1654.5257]
_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 2 0.0000 0.0000 0.4984 1
Cs Cs1 2 0.3333 0.6667 0.2163 1
Mo Mo2 6 0.1882 0.6571 0.6467 1
Mo Mo3 6 0.1964 0.5224 0.7779 1
I I4 6 0.0266 0.3298 0.3692 1
I I5 6 0.0439 0.6719 0.0533 1
Cl Cl6 6 0.0620 0.6537 0.7755 1
Cl Cl7 6 0.0779 0.3921 0.6488 1
Cl Cl8 2 0.3333 0.6667 0.5257 1
Cl Cl9 2 0.3333 0.6667 0.8981 1
] | 2.438 | 0.009 | 0.4998 | 0.014 |
MP | K2NiP2 | data_[K8Ni4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4212]
_cell_length_b [13.8272]
_cell_length_c [5.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2NiP2]
_chemical_formula_sum '[K8 Ni4 P8]'
_cell_volume [498.2216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2131 0.7500 1
K K1 4 0.0000 0.4166 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1701 0.1004 0.2500 1
] | 0.645 | 0.0 | 0.2416 | 0.0 |
MP | Sr(YS2)2 | data_[Sr4Y8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5481]
_cell_length_b [8.5481]
_cell_length_c [8.5261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(YS2)2]
_chemical_formula_sum '[Sr4 Y8 S16]'
_cell_volume [622.9982]
_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
Y Y1 8 0.1202 0.2500 0.1250 1
S S2 16 0.0725 0.1735 0.8156 1
] | 2.34 | 0.072 | 0.4904 | 0.0722 |
MP | MnAl2P2(H5O4)4 | data_[Mn2Al4P4H40O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
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 [7.0170]
_cell_length_b [10.3545]
_cell_length_c [10.7354]
_cell_angle_alpha [72.2014]
_cell_angle_beta [89.4764]
_cell_angle_gamma [70.3376]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnAl2P2(H5O4)4]
_chemical_formula_sum '[Mn2 Al4 P4 H40 O32]'
_cell_volume [695.5427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1450 0.2283 0.5094 1
Al Al1 2 0.0103 0.2481 0.0026 1
Al Al2 1 0.5000 0.0000 0.0000 1
Al Al3 1 0.5000 0.5000 0.0000 1
P P4 2 0.0958 0.0417 0.8292 1
P P5 2 0.1523 0.4107 0.1758 1
H H6 2 0.0562 0.0358 0.3801 1
H H7 2 0.0926 0.3474 0.7195 1
H H8 2 0.1058 0.1687 0.2848 1
H H9 2 0.1733 0.4525 0.6100 1
H H10 2 0.2285 0.9097 0.6258 1
H H11 2 0.2380 0.4620 0.8603 1
H H12 2 0.2705 0.9501 0.1689 1
H H13 2 0.2771 0.6255 0.4698 1
H H14 2 0.2800 0.6573 0.6051 1
H H15 2 0.3086 0.6891 0.2562 1
H H16 2 0.3221 0.7615 0.9681 1
H H17 2 0.3313 0.6118 0.3046 1
H H18 2 0.3351 0.4617 0.3988 1
H H19 2 0.3529 0.7844 0.6851 1
H H20 2 0.3595 0.2223 0.0486 1
H H21 2 0.4088 0.9674 0.4038 1
H H22 2 0.4419 0.7066 0.7148 1
H H23 2 0.4571 0.4170 0.8084 1
H H24 2 0.4578 0.8335 0.5269 1
H H25 2 0.4964 0.8543 0.2479 1
O O26 2 0.0076 0.8153 0.1414 1
O O27 2 0.0080 0.4330 0.8792 1
O O28 2 0.0296 0.0602 0.1270 1
O O29 2 0.0568 0.3032 0.1523 1
O O30 2 0.0929 0.0798 0.6770 1
O O31 2 0.1427 0.0947 0.3771 1
O O32 2 0.1671 0.3542 0.6408 1
O O33 2 0.1991 0.6364 0.5445 1
O O34 2 0.1996 0.3675 0.3268 1
O O35 2 0.2822 0.6753 0.9942 1
O O36 2 0.3014 0.1733 0.0035 1
O O37 2 0.3145 0.9617 0.9005 1
O O38 2 0.3481 0.3970 0.1052 1
O O39 2 0.3632 0.4888 0.8428 1
O O40 2 0.4152 0.8892 0.1633 1
O O41 2 0.4864 0.1300 0.5548 1
] | 1.529 | 0.175 | 0.3976 | 0.1414 |
MP | Ho2Be2GeO7 | data_[Ho4Be4Ge2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.4300]
_cell_length_b [7.4300]
_cell_length_c [4.8056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ho2Be2GeO7]
_chemical_formula_sum '[Ho4 Be4 Ge2 O14]'
_cell_volume [265.2956]
_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
[
Ho Ho0 4 0.1577 0.3423 0.5067 1
Be Be1 4 0.1352 0.6352 0.0493 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0815 0.8286 0.2191 1
O O4 4 0.1418 0.6418 0.7184 1
O O5 2 0.0000 0.5000 0.1882 1
] | 4.431 | 0.001 | 0.643 | 0.0024 |
MP | V4Fe2O13 | data_[V16Fe8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4943]
_cell_length_b [9.5806]
_cell_length_c [14.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V4Fe2O13]
_chemical_formula_sum '[V16 Fe8 O52]'
_cell_volume [1181.2209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0432 0.7094 0.5918 1
V V1 4 0.1406 0.7411 0.3239 1
V V2 4 0.2546 0.2237 0.1716 1
V V3 4 0.4665 0.2129 0.4054 1
Fe Fe4 4 0.1910 0.0005 0.5068 1
Fe Fe5 4 0.3067 0.0008 0.9839 1
O O6 4 0.0100 0.6172 0.0469 1
O O7 4 0.0579 0.1687 0.1856 1
O O8 4 0.1403 0.1345 0.9131 1
O O9 4 0.1431 0.6171 0.5248 1
O O10 4 0.1587 0.7128 0.7095 1
O O11 4 0.1598 0.6147 0.8907 1
O O12 4 0.2328 0.1160 0.6230 1
O O13 4 0.2792 0.6186 0.3707 1
O O14 4 0.3178 0.1102 0.1004 1
O O15 4 0.3431 0.1168 0.4562 1
O O16 4 0.3494 0.6358 0.0747 1
O O17 4 0.3893 0.2256 0.2827 1
O O18 4 0.4922 0.1154 0.9532 1
] | 2.312 | 0.0 | 0.4877 | 0.0 |
MP | NaPS3 | data_[Na4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7397]
_cell_length_b [7.8905]
_cell_length_c [9.1326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaPS3]
_chemical_formula_sum '[Na4 P4 S12]'
_cell_volume [485.6659]
_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 0.2869 0.5136 0.7093 1
P P1 2 0.2126 0.2500 0.3877 1
P P2 2 0.3230 0.2500 0.0766 1
S S3 4 0.2346 0.0515 0.2283 1
S S4 2 0.0512 0.7500 0.5136 1
S S5 2 0.1450 0.2500 0.9036 1
S S6 2 0.3827 0.7500 0.9511 1
S S7 2 0.4502 0.2500 0.5203 1
] | 1.988 | 0.0 | 0.4538 | 0.0 |
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