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 | Fe(ClO2)2 | data_[Fe2Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
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 [5.2746]
_cell_length_b [6.8163]
_cell_length_c [8.1962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe(ClO2)2]
_chemical_formula_sum '[Fe2 Cl4 O8]'
_cell_volume [234.9506]
_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
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
Cl Cl1 4 0.3593 0.2409 0.8469 1
O O2 4 0.1137 0.0767 0.8038 1
O O3 4 0.3995 0.6621 0.6925 1
] | 2.292 | 0.354 | 0.4857 | 0.2343 |
MP | Zn5NiN4 | data_[Zn10Ni2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.9240]
_cell_length_b [8.4986]
_cell_length_c [5.3590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Zn5NiN4]
_chemical_formula_sum '[Zn10 Ni2 N8]'
_cell_volume [269.8000]
_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
[
Zn Zn0 8 0.2393 0.1762 0.2888 1
Zn Zn1 2 0.0000 0.0000 0.7767 1
Ni Ni2 2 0.0000 0.5000 0.1215 1
N N3 4 0.0000 0.2012 0.5666 1
N N4 4 0.2492 0.0000 0.0541 1
] | 0.269 | 0.239 | 0.134 | 0.1776 |
MP | CsGa(SO4)2 | data_[Cs1Ga1S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [4.9267]
_cell_length_b [4.9267]
_cell_length_c [8.8304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [CsGa(SO4)2]
_chemical_formula_sum '[Cs1 Ga1 S2 O8]'
_cell_volume [185.6204]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
Ga Ga1 1 0.0000 0.0000 0.0000 1
S S2 2 0.3333 0.6667 0.1993 1
O O3 6 0.0885 0.3505 0.1435 1
O O4 2 0.3333 0.6667 0.3646 1
] | 4.001 | 0.0 | 0.6178 | 0.0 |
MP | HoBiO3 | data_[Ho4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.2086]
_cell_length_b [8.4354]
_cell_length_c [5.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoBiO3]
_chemical_formula_sum '[Ho4 Bi4 O12]'
_cell_volume [303.2577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0356 0.2500 0.9880 1
O O2 8 0.1813 0.5670 0.1695 1
O O3 4 0.0507 0.7500 0.6431 1
] | 2.913 | 0.036 | 0.5413 | 0.042 |
MP | Ca4Al5CrSi6(HO13)2 | data_[Ca4Al5Cr1Si6H2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6817]
_cell_length_b [8.9478]
_cell_length_c [10.2589]
_cell_angle_alpha [115.2430]
_cell_angle_beta [90.0071]
_cell_angle_gamma [90.0751]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4Al5CrSi6(HO13)2]
_chemical_formula_sum '[Ca4 Al5 Cr1 Si6 H2 O26]'
_cell_volume [471.7461]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2495 0.2403 0.8455 1
Ca Ca1 2 0.2498 0.3911 0.5773 1
Al Al2 2 0.2488 0.2911 0.2259 1
Al Al3 1 0.0000 0.0000 0.0000 1
Al Al4 1 0.0000 0.0000 0.5000 1
Al Al5 1 0.5000 0.0000 0.5000 1
Cr Cr6 1 0.5000 0.0000 0.0000 1
Si Si7 2 0.2488 0.8153 0.6831 1
Si Si8 2 0.2491 0.6589 0.9506 1
Si Si9 2 0.2497 0.6799 0.2743 1
H H10 2 0.2490 0.0584 0.3250 1
O O11 2 0.0053 0.7643 0.9554 1
O O12 2 0.0137 0.6965 0.6480 1
O O13 2 0.0141 0.7912 0.3431 1
O O14 2 0.2377 0.0615 0.1384 1
O O15 2 0.2422 0.9612 0.8544 1
O O16 2 0.2478 0.4808 0.8196 1
O O17 2 0.2497 0.6345 0.1010 1
O O18 2 0.2500 0.5130 0.2982 1
O O19 2 0.2500 0.0810 0.4279 1
O O20 2 0.2501 0.9346 0.5953 1
O O21 2 0.4860 0.7912 0.3429 1
O O22 2 0.4866 0.6998 0.6508 1
O O23 2 0.4990 0.2437 0.0484 1
] | 4.017 | 0.022 | 0.6188 | 0.0285 |
MP | LiCo(CO3)2 | data_[Li4Co4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.4774]
_cell_length_b [10.9404]
_cell_length_c [8.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCo(CO3)2]
_chemical_formula_sum '[Li4 Co4 C8 O24]'
_cell_volume [479.0332]
_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 0.3763 0.0567 0.1427 1
Co Co1 4 0.3783 0.3655 0.0009 1
C C2 4 0.2299 0.1712 0.7819 1
C C3 4 0.4421 0.4327 0.7149 1
O O4 4 0.1651 0.0901 0.3038 1
O O5 4 0.2447 0.4146 0.7705 1
O O6 4 0.3299 0.7983 0.4434 1
O O7 4 0.3597 0.1326 0.6923 1
O O8 4 0.3920 0.4708 0.5579 1
O O9 4 0.4805 0.3191 0.2273 1
] | 0.354 | 0.147 | 0.1624 | 0.1243 |
MP | CsTi3P5O19 | data_[Cs2Ti6P10O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4478]
_cell_length_b [14.3286]
_cell_length_c [6.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsTi3P5O19]
_chemical_formula_sum '[Cs2 Ti6 P10 O38]'
_cell_volume [834.0071]
_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 0.0975 0.0000 0.5241 1
Ti Ti1 4 0.3673 0.1234 0.1818 1
Ti Ti2 2 0.2654 0.5000 0.8431 1
P P3 4 0.4637 0.1466 0.7302 1
P P4 4 0.5000 0.3151 0.9997 1
P P5 2 0.1699 0.5000 0.3027 1
O O6 4 0.0019 0.2452 0.7863 1
O O7 4 0.0741 0.4109 0.2620 1
O O8 4 0.1107 0.4046 0.7795 1
O O9 4 0.1600 0.1621 0.1125 1
O O10 4 0.3628 0.1126 0.8655 1
O O11 4 0.3799 0.1451 0.4904 1
O O12 4 0.4183 0.4044 0.9041 1
O O13 4 0.4256 0.2596 0.1415 1
O O14 2 0.2699 0.5000 0.5386 1
O O15 2 0.2728 0.5000 0.1516 1
O O16 2 0.3165 0.0000 0.1862 1
] | 2.791 | 0.0 | 0.5312 | 0.0 |
MP | V(TeO3)4 | data_[V1Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1527]
_cell_length_b [5.8418]
_cell_length_c [8.1390]
_cell_angle_alpha [79.1420]
_cell_angle_beta [89.3319]
_cell_angle_gamma [88.1959]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V(TeO3)4]
_chemical_formula_sum '[V1 Te4 O12]'
_cell_volume [240.4858]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.9840 0.6383 0.2947 1
Te Te1 1 0.0248 0.9554 0.9670 1
Te Te2 1 0.0421 0.0315 0.5214 1
Te Te3 1 0.4838 0.4815 0.5032 1
Te Te4 1 0.4920 0.4227 0.9555 1
O O5 1 0.1197 0.9283 0.2054 1
O O6 1 0.1720 0.6619 0.5343 1
O O7 1 0.1808 0.2667 0.9104 1
O O8 1 0.2932 0.4527 0.2974 1
O O9 1 0.3104 0.7823 0.8969 1
O O10 1 0.3472 0.1717 0.5991 1
O O11 1 0.6213 0.4926 0.7238 1
O O12 1 0.6819 0.7521 0.4011 1
O O13 1 0.7062 0.1211 0.0119 1
O O14 1 0.7970 0.3311 0.4264 1
O O15 1 0.8681 0.6484 0.0759 1
O O16 1 0.8755 0.9803 0.7348 1
] | 1.094 | 0.074 | 0.3315 | 0.0737 |
MP | Na2AsH15O11 | data_[Na8As4H60O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [9.4909]
_cell_length_b [11.0268]
_cell_length_c [13.5505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2AsH15O11]
_chemical_formula_sum '[Na8 As4 H60 O44]'
_cell_volume [1110.3180]
_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 0.1558 0.6037 0.0207 1
Na Na1 4 0.1689 0.6031 0.5217 1
As As2 4 0.2948 0.2335 0.8960 1
H H3 4 0.0000 0.6120 0.1479 1
H H4 4 0.0326 0.5917 0.6679 1
H H5 4 0.1071 0.7476 0.8130 1
H H6 4 0.1084 0.2419 0.0004 1
H H7 4 0.1313 0.0011 0.7191 1
H H8 4 0.1552 0.0280 0.2182 1
H H9 4 0.1755 0.2230 0.1415 1
H H10 4 0.3207 0.7475 0.9123 1
H H11 4 0.4128 0.0547 0.8695 1
H H12 4 0.4282 0.7437 0.7715 1
H H13 4 0.4484 0.0883 0.5953 1
H H14 4 0.4507 0.0974 0.1154 1
H H15 4 0.4777 0.0492 0.3711 1
H H16 4 0.4862 0.7307 0.1878 1
H H17 4 0.4908 0.0084 0.2248 1
O O18 4 0.0467 0.5378 0.1357 1
O O19 4 0.0719 0.2456 0.0545 1
O O20 4 0.0738 0.5237 0.6443 1
O O21 4 0.0836 0.2440 0.8534 1
O O22 4 0.2096 0.7476 0.9045 1
O O23 4 0.3011 0.0795 0.8601 1
O O24 4 0.3270 0.1748 0.3092 1
O O25 4 0.3800 0.7492 0.1832 1
O O26 4 0.4330 0.0073 0.6195 1
O O27 4 0.4415 0.0124 0.1347 1
O O28 4 0.4603 0.2473 0.5553 1
] | 4.276 | 0.012 | 0.6342 | 0.0176 |
MP | Na2(ReSe2)3 | data_[Na16Re24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8780]
_cell_length_b [10.1328]
_cell_length_c [12.2242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2(ReSe2)3]
_chemical_formula_sum '[Na16 Re24 Se48]'
_cell_volume [2088.4604]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1219 0.2277 0.0075 1
Na Na1 4 0.0000 0.2138 0.7500 1
Na Na2 4 0.0000 0.4283 0.2500 1
Re Re3 8 0.1592 0.1490 0.4692 1
Re Re4 8 0.2047 0.3917 0.4183 1
Re Re5 8 0.2051 0.3160 0.6282 1
Se Se6 8 0.0340 0.0130 0.4152 1
Se Se7 8 0.0747 0.3499 0.5151 1
Se Se8 8 0.1378 0.4047 0.8078 1
Se Se9 8 0.1612 0.2270 0.2709 1
Se Se10 8 0.1629 0.0814 0.6688 1
Se Se11 8 0.2496 0.4547 0.0741 1
] | 1.281 | 0.0 | 0.3618 | 0.0 |
MP | Ba3Si5O13 | data_[Ba12Si20O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.5138]
_cell_length_b [4.7809]
_cell_length_c [14.0380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3Si5O13]
_chemical_formula_sum '[Ba12 Si20 O52]'
_cell_volume [1360.9883]
_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 0.0510 0.7251 0.1563 1
Ba Ba1 4 0.2259 0.2049 0.7934 1
Ba Ba2 4 0.4076 0.7479 0.9351 1
Si Si3 4 0.0932 0.7075 0.8926 1
Si Si4 4 0.1365 0.2088 0.0205 1
Si Si5 4 0.2861 0.1816 0.5386 1
Si Si6 4 0.3259 0.6771 0.6656 1
Si Si7 4 0.4832 0.6778 0.6825 1
O O8 4 0.0199 0.7161 0.3386 1
O O9 4 0.0852 0.1138 0.4393 1
O O10 4 0.1133 0.6172 0.4966 1
O O11 4 0.1340 0.2210 0.6311 1
O O12 4 0.1482 0.7258 0.8214 1
O O13 4 0.2098 0.2500 0.4868 1
O O14 4 0.2862 0.6477 0.0733 1
O O15 4 0.3000 0.1487 0.1430 1
O O16 4 0.3127 0.7363 0.2709 1
O O17 4 0.3338 0.2440 0.4612 1
O O18 4 0.4030 0.6902 0.6456 1
O O19 4 0.4796 0.2341 0.4048 1
O O20 4 0.4972 0.6486 0.2854 1
] | 4.742 | 0.003 | 0.6599 | 0.0058 |
MP | GdClO | data_[Gd2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9697]
_cell_length_b [3.9697]
_cell_length_c [6.7481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [GdClO]
_chemical_formula_sum '[Gd2 Cl2 O2]'
_cell_volume [106.3416]
_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
[
Gd Gd0 2 0.0000 0.5000 0.8293 1
Cl Cl1 2 0.0000 0.5000 0.3725 1
O O2 2 0.0000 0.0000 0.0000 1
] | 3.035 | 0.0 | 0.551 | 0.0 |
MP | K2Th(PSe3)3 | data_[K8Th4P12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3442]
_cell_length_b [10.7007]
_cell_length_c [16.8801]
_cell_angle_alpha [89.9086]
_cell_angle_beta [72.6216]
_cell_angle_gamma [88.6924]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Th(PSe3)3]
_chemical_formula_sum '[K8 Th4 P12 Se36]'
_cell_volume [1782.6740]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0503 0.7371 0.4536 1
K K1 2 0.2051 0.8308 0.1489 1
K K2 2 0.2602 0.3076 0.8613 1
K K3 2 0.4720 0.2576 0.5335 1
Th Th4 2 0.2736 0.2813 0.1693 1
Th Th5 2 0.3056 0.7767 0.7790 1
P P6 2 0.0108 0.9283 0.9465 1
P P7 2 0.0357 0.4988 0.7180 1
P P8 2 0.2245 0.5694 0.6239 1
P P9 2 0.2796 0.0872 0.3497 1
P P10 2 0.4288 0.5750 0.9909 1
P P11 2 0.4495 0.9612 0.2746 1
Se Se12 2 0.0307 0.6216 0.8286 1
Se Se13 2 0.0729 0.2994 0.7257 1
Se Se14 2 0.1238 0.0100 0.8256 1
Se Se15 2 0.1250 0.0810 0.2828 1
Se Se16 2 0.1363 0.7692 0.9672 1
Se Se17 2 0.1473 0.4455 0.3174 1
Se Se18 2 0.2045 0.1197 0.0366 1
Se Se19 2 0.2128 0.7763 0.6251 1
Se Se20 2 0.2149 0.0345 0.4780 1
Se Se21 2 0.2259 0.5129 0.0658 1
Se Se22 2 0.2525 0.4865 0.5035 1
Se Se23 2 0.3738 0.5194 0.6915 1
Se Se24 2 0.3884 0.0033 0.6676 1
Se Se25 2 0.3907 0.2715 0.3258 1
Se Se26 2 0.3915 0.7687 0.2785 1
Se Se27 2 0.4669 0.5669 0.8521 1
Se Se28 2 0.4875 0.2459 0.9867 1
Se Se29 2 0.4978 0.9370 0.8499 1
] | 1.466 | 0.002 | 0.3889 | 0.0042 |
MP | Ti2Bi2O7 | data_[Ti8Bi8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.4273]
_cell_length_b [10.5207]
_cell_length_c [7.4551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ti2Bi2O7]
_chemical_formula_sum '[Ti8 Bi8 O28]'
_cell_volume [582.5451]
_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 0.0097 0.9898 0.0050 1
Ti Ti1 4 0.2394 0.2624 0.2450 1
Bi Bi2 4 0.0368 0.5292 0.9748 1
Bi Bi3 4 0.2178 0.2337 0.7919 1
O O4 4 0.0041 0.0709 0.7450 1
O O5 4 0.0121 0.6837 0.7617 1
O O6 4 0.0167 0.6227 0.2582 1
O O7 4 0.1714 0.1353 0.0526 1
O O8 4 0.1903 0.1233 0.4372 1
O O9 4 0.2026 0.8837 0.9322 1
O O10 4 0.2100 0.8756 0.5463 1
] | 2.521 | 0.013 | 0.5075 | 0.0188 |
MP | LiMgB3(H9N)2 | data_[Li2Mg2B6H36N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.6974]
_cell_length_b [7.6974]
_cell_length_c [7.8484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [LiMgB3(H9N)2]
_chemical_formula_sum '[Li2 Mg2 B6 H36 N4]'
_cell_volume [402.7211]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.2081 1
Mg Mg1 2 0.3333 0.6667 0.9774 1
B B2 6 0.0495 0.7449 0.9711 1
H H3 6 0.0164 0.2342 0.3354 1
H H4 6 0.0258 0.5739 0.9718 1
H H5 6 0.0455 0.2462 0.5927 1
H H6 6 0.1263 0.3532 0.9851 1
H H7 6 0.2178 0.5360 0.2976 1
H H8 6 0.2264 0.5311 0.6569 1
N N9 2 0.3333 0.6667 0.2481 1
N N10 2 0.3333 0.6667 0.7065 1
] | 6.51 | 0.062 | 0.7398 | 0.0643 |
MP | Ba2NO6 | data_[Ba2N1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9317]
_cell_length_b [6.9317]
_cell_length_c [3.9537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba2NO6]
_chemical_formula_sum '[Ba2 N1 O6]'
_cell_volume [164.5178]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.0000 1
N N1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.1830 0.0000 1
O O3 3 0.0000 0.5347 0.5000 1
] | 0.252 | 0.298 | 0.1279 | 0.2078 |
MP | Mg2Cu2P2(H4O5)3 | data_[Mg8Cu8P8H48O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.6988]
_cell_length_b [5.0574]
_cell_length_c [10.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2Cu2P2(H4O5)3]
_chemical_formula_sum '[Mg8 Cu8 P8 H48 O60]'
_cell_volume [1201.8321]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1205 0.1667 0.4638 1
Cu Cu1 8 0.2461 0.1469 0.3667 1
P P2 8 0.1540 0.3277 0.7713 1
H H3 8 0.0015 0.2268 0.0655 1
H H4 8 0.0203 0.4598 0.3562 1
H H5 8 0.0367 0.1868 0.7704 1
H H6 8 0.0875 0.0366 0.1618 1
H H7 8 0.1007 0.2966 0.0914 1
H H8 8 0.2291 0.0965 0.0688 1
O O9 8 0.0348 0.3035 0.4098 1
O O10 8 0.0814 0.1184 0.0750 1
O O11 8 0.1131 0.1084 0.8113 1
O O12 8 0.1338 0.4032 0.6295 1
O O13 8 0.1582 0.4302 0.3577 1
O O14 8 0.2127 0.0615 0.5214 1
O O15 8 0.2207 0.2075 0.7827 1
O O16 4 0.0000 0.2956 0.7500 1
] | 0.286 | 0.017 | 0.1399 | 0.0232 |
MP | KLi6TaO6 | data_[K3Li18Ta3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3167]
_cell_length_b [8.3167]
_cell_length_c [7.2901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [KLi6TaO6]
_chemical_formula_sum '[K3 Li18 Ta3 O18]'
_cell_volume [436.6809]
_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
[
K K0 3 0.0000 0.0000 0.5000 1
Li Li1 18 0.0000 0.3435 0.0000 1
Ta Ta2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0974 0.5487 0.8197 1
] | 4.385 | 0.0 | 0.6404 | 0.0 |
MP | Mg5(GeN3)2 | data_[Mg20Ge8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6295]
_cell_length_b [5.4183]
_cell_length_c [13.2097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4995]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg5(GeN3)2]
_chemical_formula_sum '[Mg20 Ge8 N24]'
_cell_volume [688.9848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1219 0.2735 0.0591 1
Mg Mg1 8 0.1433 0.0707 0.7294 1
Mg Mg2 4 0.0000 0.4057 0.2500 1
Ge Ge3 8 0.1997 0.1661 0.4121 1
N N4 8 0.0277 0.1055 0.3562 1
N N5 8 0.1760 0.4413 0.6874 1
N N6 8 0.2314 0.4902 0.4632 1
] | 1.738 | 0.189 | 0.4246 | 0.1497 |
MP | Cs2KRhF6 | data_[Cs8K4Rh4F24]
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
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2426]
_cell_length_b [9.2426]
_cell_length_c [9.2426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KRhF6]
_chemical_formula_sum '[Cs8 K4 Rh4 F24]'
_cell_volume [789.5480]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2191 1
] | 2.101 | 0.0 | 0.4661 | 0.0 |
MP | MnAsH3O5 | data_[Mn8As8H24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9299]
_cell_length_b [16.2019]
_cell_length_c [8.0862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MnAsH3O5]
_chemical_formula_sum '[Mn8 As8 H24 O40]'
_cell_volume [903.1257]
_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 2 0.0961 0.9592 0.8939 1
Mn Mn1 2 0.1637 0.5716 0.8552 1
Mn Mn2 2 0.3457 0.0512 0.5953 1
Mn Mn3 2 0.3979 0.4381 0.6554 1
As As4 2 0.1102 0.9026 0.3024 1
As As5 2 0.1503 0.5922 0.4070 1
As As6 2 0.3289 0.1070 0.1862 1
As As7 2 0.4068 0.4176 0.1035 1
H H8 2 0.0569 0.1398 0.3977 1
H H9 2 0.0640 0.8294 0.6441 1
H H10 2 0.1068 0.3320 0.2371 1
H H11 2 0.1309 0.7617 0.3723 1
H H12 2 0.1360 0.7461 0.9014 1
H H13 2 0.1651 0.6980 0.0778 1
H H14 2 0.3581 0.2493 0.1234 1
H H15 2 0.3753 0.2637 0.6008 1
H H16 2 0.3846 0.8702 0.0909 1
H H17 2 0.3856 0.1787 0.8486 1
H H18 2 0.3899 0.3132 0.4268 1
H H19 2 0.4396 0.6752 0.2673 1
O O20 2 0.0379 0.8376 0.7614 1
O O21 2 0.0547 0.0415 0.6747 1
O O22 2 0.0724 0.8131 0.4207 1
O O23 2 0.0925 0.6336 0.6020 1
O O24 2 0.1012 0.4571 0.6994 1
O O25 2 0.1352 0.0553 0.0850 1
O O26 2 0.1646 0.8726 0.1083 1
O O27 2 0.1792 0.6942 0.9572 1
O O28 2 0.2065 0.6768 0.2944 1
O O29 2 0.2112 0.4820 0.0638 1
O O30 2 0.2779 0.1384 0.3802 1
O O31 2 0.3029 0.9544 0.4050 1
O O32 2 0.3431 0.3334 0.2148 1
O O33 2 0.3477 0.5288 0.4472 1
O O34 2 0.3557 0.1942 0.0600 1
O O35 2 0.3874 0.9665 0.8121 1
O O36 2 0.3994 0.3176 0.5499 1
O O37 2 0.4152 0.1694 0.7324 1
O O38 2 0.4603 0.5517 0.8116 1
O O39 2 0.4656 0.3756 0.9095 1
] | 2.112 | 0.0 | 0.4673 | 0.0 |
MP | BiAsO4 | data_[Bi4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.1515]
_cell_length_b [5.1515]
_cell_length_c [11.8648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [BiAsO4]
_chemical_formula_sum '[Bi4 As4 O16]'
_cell_volume [314.8682]
_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
[
Bi Bi0 4 0.0000 0.0000 0.5000 1
As As1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1440 0.2471 0.9226 1
] | 2.872 | 0.0 | 0.5379 | 0.0 |
MP | TeO2 | data_[Te4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4744]
_cell_length_b [4.0083]
_cell_length_c [7.8110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te4 O8]'
_cell_volume [171.3172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1910 0.7500 0.3879 1
Te Te1 2 0.2866 0.7500 0.8585 1
O O2 2 0.0848 0.2500 0.4367 1
O O3 2 0.1059 0.2500 0.7852 1
O O4 2 0.3706 0.2500 0.0931 1
O O5 2 0.3896 0.7500 0.6201 1
] | 2.284 | 0.165 | 0.4849 | 0.1354 |
MP | SmTaO4 | data_[Sm2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.2352]
_cell_length_b [5.6071]
_cell_length_c [5.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SmTaO4]
_chemical_formula_sum '[Sm2 Ta2 O8]'
_cell_volume [158.2108]
_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
[
Sm Sm0 2 0.0000 0.2345 0.7500 1
Ta Ta1 2 0.5000 0.3113 0.2500 1
O O2 4 0.2535 0.0911 0.1072 1
O O3 4 0.2727 0.4368 0.4931 1
] | 3.992 | 0.0 | 0.6173 | 0.0 |
MP | SnPb4Se5 | data_[Sn3Pb12Se15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3927]
_cell_length_b [4.3927]
_cell_length_c [52.9018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SnPb4Se5]
_chemical_formula_sum '[Sn3 Pb12 Se15]'
_cell_volume [884.0424]
_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
[
Sn Sn0 3 0.0000 0.0000 0.0000 1
Pb Pb1 6 0.0000 0.0000 0.2000 1
Pb Pb2 6 0.0000 0.0000 0.3998 1
Se Se3 6 0.0000 0.0000 0.0998 1
Se Se4 6 0.0000 0.0000 0.3013 1
Se Se5 3 -0.0000 -0.0000 0.5000 1
] | 0.27 | 0.002 | 0.1343 | 0.0042 |
MP | RbEr2Cu3S5 | data_[Rb4Er8Cu12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9331]
_cell_length_b [13.9136]
_cell_length_c [16.4334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbEr2Cu3S5]
_chemical_formula_sum '[Rb4 Er8 Cu12 S20]'
_cell_volume [899.2971]
_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 0.4345 0.2500 1
Er Er1 8 0.0000 0.3079 0.5929 1
Cu Cu2 8 0.0000 0.0840 0.5366 1
Cu Cu3 4 0.0000 0.1547 0.2500 1
S S4 8 0.0000 0.0619 0.1133 1
S S5 8 0.0000 0.3317 0.0694 1
S S6 4 0.0000 0.2618 0.7500 1
] | 1.491 | 0.0 | 0.3924 | 0.0 |
MP | Bi2PbF8 | data_[Bi4Pb2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3054]
_cell_length_b [4.3054]
_cell_length_c [16.6207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Bi2PbF8]
_chemical_formula_sum '[Bi4 Pb2 F16]'
_cell_volume [308.0884]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0000 0.0000 0.3225 1
Pb Pb1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.5000 0.0873 1
F F3 4 0.0000 0.0000 0.1867 1
F F4 4 0.0000 0.5000 0.2500 1
] | 3.684 | 0.196 | 0.5976 | 0.1537 |
MP | Mg2Cu2P2(H4O5)3 | data_[Mg8Cu8P8H48O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
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 [Cc]
_cell_length_a [22.7040]
_cell_length_b [5.0430]
_cell_length_c [10.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Mg2Cu2P2(H4O5)3]
_chemical_formula_sum '[Mg8 Cu8 P8 H48 O60]'
_cell_volume [1193.3983]
_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 0.1181 0.1585 0.9648 1
Mg Mg1 4 0.3791 0.3345 0.0342 1
Cu Cu2 4 0.2454 0.1436 0.8671 1
Cu Cu3 4 0.2527 0.3538 0.1320 1
P P4 4 0.1526 0.3280 0.2715 1
P P5 4 0.3454 0.1755 0.7283 1
H H6 4 0.0017 0.2200 0.5698 1
H H7 4 0.0180 0.4603 0.8589 1
H H8 4 0.0340 0.1855 0.2699 1
H H9 4 0.0898 0.0526 0.6648 1
H H10 4 0.0990 0.3054 0.5839 1
H H11 4 0.2268 0.1020 0.5699 1
H H12 4 0.2680 0.4040 0.4300 1
H H13 4 0.3983 0.1950 0.4123 1
H H14 4 0.4084 0.4463 0.3324 1
H H15 4 0.4602 0.3100 0.7323 1
H H16 4 0.4797 0.0409 0.1434 1
H H17 4 0.4962 0.2785 0.4330 1
O O18 4 0.0329 0.3059 0.9144 1
O O19 4 0.0807 0.1229 0.5753 1
O O20 4 0.1109 0.1089 0.3098 1
O O21 4 0.1339 0.4046 0.1292 1
O O22 4 0.1567 0.4297 0.8585 1
O O23 4 0.2112 0.0579 0.0222 1
O O24 4 0.2196 0.2048 0.2824 1
O O25 4 0.2788 0.2986 0.7196 1
O O26 4 0.2859 0.4408 0.9782 1
O O27 4 0.3409 0.0639 0.1388 1
O O28 4 0.3657 0.0953 0.8700 1
O O29 4 0.3864 0.3964 0.6897 1
O O30 4 0.4170 0.3775 0.4225 1
O O31 4 0.4650 0.1964 0.0890 1
O O32 4 0.4975 0.2022 0.7533 1
] | 0.265 | 0.016 | 0.1326 | 0.0221 |
MP | Li4Ca3(SiN3)2 | data_[Li8Ca6Si4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8192]
_cell_length_b [9.7549]
_cell_length_c [5.9988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Ca3(SiN3)2]
_chemical_formula_sum '[Li8 Ca6 Si4 N12]'
_cell_volume [340.5109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1395 0.1755 0.8737 1
Ca Ca1 4 0.0000 0.3152 0.5000 1
Ca Ca2 2 0.0000 0.5000 0.0000 1
Si Si3 4 0.1190 0.0000 0.3308 1
N N4 8 0.2156 0.1493 0.2092 1
N N5 4 0.1925 0.0000 0.6329 1
] | 2.29 | 0.0 | 0.4855 | 0.0 |
MP | Be12Al8Si24O73 | data_[Be24Al16Si48O146]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
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 [I222]
_cell_length_a [9.2996]
_cell_length_b [16.1068]
_cell_length_c [18.5547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [Be12Al8Si24O73]
_chemical_formula_sum '[Be24 Al16 Si48 O146]'
_cell_volume [2779.2331]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 8 0.2499 0.2500 0.5000 1
Be Be1 8 0.2500 0.2500 0.7500 1
Be Be2 4 0.0000 0.0000 0.2500 1
Be Be3 2 0.0000 0.0000 0.0000 1
Be Be4 2 0.0000 0.0000 0.5000 1
Al Al5 8 0.0000 0.1667 0.7500 1
Al Al6 4 0.0000 0.1667 0.5000 1
Al Al7 4 0.0000 0.1667 0.0000 1
Si Si8 8 0.0780 0.3062 0.6249 1
Si Si9 8 0.0780 0.3062 0.1250 1
Si Si10 8 0.1703 0.0579 0.1250 1
Si Si11 8 0.1703 0.0579 0.6250 1
Si Si12 8 0.2484 0.1359 0.3750 1
Si Si13 8 0.2484 0.1360 0.8750 1
O O14 8 0.0738 0.0725 0.1979 1
O O15 8 0.0738 0.0725 0.0521 1
O O16 8 0.0738 0.0725 0.6979 1
O O17 8 0.0738 0.0725 0.5522 1
O O18 8 0.0813 0.3453 0.8750 1
O O19 8 0.0814 0.3453 0.3749 1
O O20 8 0.1043 0.2506 0.1979 1
O O21 8 0.1043 0.2506 0.0522 1
O O22 8 0.1043 0.2507 0.6978 1
O O23 8 0.1043 0.2506 0.5522 1
O O24 8 0.1781 0.1768 0.9478 1
O O25 8 0.1781 0.1768 0.8021 1
O O26 8 0.1781 0.1768 0.3021 1
O O27 8 0.1781 0.1768 0.4478 1
O O28 8 0.1914 0.3820 0.1250 1
O O29 8 0.1915 0.3820 0.6250 1
O O30 8 0.2273 0.0367 0.3750 1
O O31 8 0.2274 0.0367 0.8750 1
O O32 2 0.0000 0.5000 0.5000 1
] | 0.489 | 0.027 | 0.2021 | 0.0335 |
MP | CsNa5(WN3)2 | data_[Cs8Na40W16N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4805]
_cell_length_b [10.3382]
_cell_length_c [19.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsNa5(WN3)2]
_chemical_formula_sum '[Cs8 Na40 W16 N48]'
_cell_volume [1930.1488]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1271 0.2395 0.0409 1
Cs Cs1 4 0.3835 0.7344 0.9186 1
Na Na2 4 0.1103 0.0066 0.1813 1
Na Na3 4 0.1212 0.1665 0.3402 1
Na Na4 4 0.1247 0.0066 0.6818 1
Na Na5 4 0.1263 0.5202 0.9475 1
Na Na6 4 0.1301 0.5082 0.4398 1
Na Na7 4 0.3673 0.0127 0.8274 1
Na Na8 4 0.3723 0.5095 0.7953 1
Na Na9 4 0.3751 0.5029 0.0641 1
Na Na10 4 0.3795 0.6643 0.2143 1
Na Na11 4 0.3799 0.5063 0.5621 1
W W12 4 0.0793 0.7384 0.7861 1
W W13 4 0.1732 0.7442 0.5954 1
W W14 4 0.3256 0.2415 0.7195 1
W W15 4 0.4223 0.2442 0.4112 1
N N16 4 0.0814 0.6160 0.0582 1
N N17 4 0.1112 0.5901 0.5594 1
N N18 4 0.1235 0.2441 0.2098 1
N N19 4 0.1318 0.5795 0.8219 1
N N20 4 0.1343 0.7498 0.6919 1
N N21 4 0.1619 0.6267 0.3317 1
N N22 4 0.3462 0.1037 0.4551 1
N N23 4 0.3615 0.1040 0.9499 1
N N24 4 0.3688 0.2407 0.3153 1
N N25 4 0.3746 0.7381 0.0844 1
N N26 4 0.3841 0.0820 0.6863 1
N N27 4 0.4139 0.1229 0.1765 1
] | 1.827 | 0.0 | 0.4354 | 0.0 |
MP | H5BrO2 | data_[H20Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [4.2647]
_cell_length_b [12.6258]
_cell_length_c [6.9774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5BrO2]
_chemical_formula_sum '[H20 Br4 O8]'
_cell_volume [368.8857]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.2198 0.0131 0.3003 1
H H1 4 0.2276 0.6024 0.9006 1
H H2 4 0.3082 0.1912 0.9198 1
H H3 4 0.3888 0.6471 0.4220 1
H H4 4 0.4295 0.5980 0.6660 1
Br Br5 4 0.0220 0.6683 0.1579 1
O O6 4 0.3158 0.5589 0.8046 1
O O7 4 0.4480 0.1280 0.9587 1
] | 4.096 | 0.001 | 0.6236 | 0.0024 |
MP | K3Nb2Cu3S8 | data_[K12Nb8Cu12S32]
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
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.8547]
_cell_length_b [5.5736]
_cell_length_c [14.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Nb2Cu3S8]
_chemical_formula_sum '[K12 Nb8 Cu12 S32]'
_cell_volume [1666.6969]
_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 0.1928 0.5399 0.5947 1
K K1 4 0.0000 0.0000 0.0000 1
Nb Nb2 8 0.1253 0.2828 0.7793 1
Cu Cu3 8 0.1220 0.2175 0.2801 1
Cu Cu4 4 0.0000 0.2787 0.7500 1
S S5 8 0.0385 0.4793 0.1615 1
S S6 8 0.0895 0.0460 0.8711 1
S S7 8 0.1560 0.0297 0.6866 1
S S8 8 0.2086 0.4675 0.3899 1
] | 1.854 | 0.0 | 0.4385 | 0.0 |
MP | Sr2TlBr5 | data_[Sr8Tl4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4417]
_cell_length_b [8.5101]
_cell_length_c [13.5119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2TlBr5]
_chemical_formula_sum '[Sr8 Tl4 Br20]'
_cell_volume [1085.6804]
_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 0.0002 0.5230 0.8210 1
Sr Sr1 4 0.2484 0.5751 0.5068 1
Tl Tl2 4 0.4912 0.5148 0.8220 1
Br Br3 4 0.0422 0.1613 0.9012 1
Br Br4 4 0.2167 0.5450 0.0028 1
Br Br5 4 0.2185 0.1620 0.1845 1
Br Br6 4 0.2262 0.6944 0.2835 1
Br Br7 4 0.4627 0.1621 0.9101 1
] | 3.905 | 0.004 | 0.6119 | 0.0073 |
MP | PaTlO3 | data_[Pa1Tl1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4056]
_cell_length_b [4.4056]
_cell_length_c [4.4056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PaTlO3]
_chemical_formula_sum '[Pa1 Tl1 O3]'
_cell_volume [85.5082]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 2.643 | 0.0 | 0.5184 | 0.0 |
MP | Na2Sc4Zn2(MoO4)9 | data_[Na4Sc8Zn4Mo18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6410]
_cell_length_b [9.6411]
_cell_length_c [23.7013]
_cell_angle_alpha [89.7990]
_cell_angle_beta [89.8000]
_cell_angle_gamma [60.2826]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Sc4Zn2(MoO4)9]
_chemical_formula_sum '[Na4 Sc8 Zn4 Mo18 O72]'
_cell_volume [1913.2874]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.3310 0.3310 0.6669 1
Na Na1 1 0.3312 0.3306 0.1679 1
Na Na2 1 0.6646 0.6639 0.3339 1
Na Na3 1 0.9974 0.9982 0.0008 1
Sc Sc4 1 0.1803 0.1807 0.4542 1
Sc Sc5 1 0.1852 0.1835 0.9536 1
Sc Sc6 1 0.4866 0.4858 0.8779 1
Sc Sc7 1 0.5182 0.5180 0.6201 1
Sc Sc8 1 0.5187 0.5183 0.1213 1
Sc Sc9 1 0.8194 0.8196 0.5449 1
Sc Sc10 1 0.8474 0.8475 0.7878 1
Sc Sc11 1 0.8509 0.8529 0.2877 1
Zn Zn12 1 0.1479 0.1486 0.2138 1
Zn Zn13 1 0.1482 0.1480 0.7126 1
Zn Zn14 1 0.4828 0.4803 0.3794 1
Zn Zn15 1 0.8136 0.8159 0.0469 1
Mo Mo16 1 0.0489 0.6186 0.4162 1
Mo Mo17 1 0.0963 0.8097 0.6552 1
Mo Mo18 1 0.1439 0.4267 0.8206 1
Mo Mo19 1 0.1896 0.9062 0.8450 1
Mo Mo20 1 0.2363 0.5260 0.0123 1
Mo Mo21 1 0.2874 0.7139 0.2504 1
Mo Mo22 1 0.3804 0.9541 0.0838 1
Mo Mo23 1 0.4276 0.1437 0.3207 1
Mo Mo24 1 0.4773 0.7601 0.4872 1
Mo Mo25 1 0.5229 0.2396 0.5118 1
Mo Mo26 1 0.5686 0.8599 0.6786 1
Mo Mo27 1 0.6210 0.0467 0.9176 1
Mo Mo28 1 0.7155 0.2850 0.7495 1
Mo Mo29 1 0.7631 0.4766 0.9883 1
Mo Mo30 1 0.8104 0.0945 0.1538 1
Mo Mo31 1 0.8597 0.5704 0.1785 1
Mo Mo32 1 0.9023 0.1936 0.3447 1
Mo Mo33 1 0.9543 0.3801 0.5844 1
O O34 1 0.0145 0.2079 0.2877 1
O O35 1 0.0158 0.1500 0.4090 1
O O36 1 0.0308 0.8655 0.8314 1
O O37 1 0.0336 0.2476 0.5253 1
O O38 1 0.0479 0.3898 0.1849 1
O O39 1 0.0569 0.7135 0.0185 1
O O40 1 0.0716 0.4278 0.4345 1
O O41 1 0.0915 0.3024 0.6419 1
O O42 1 0.0958 0.7365 0.2682 1
O O43 1 0.1262 0.3166 0.8790 1
O O44 1 0.1354 0.9679 0.6684 1
O O45 1 0.1446 0.0150 0.9113 1
O O46 1 0.1885 0.3191 0.7557 1
O O47 1 0.1966 0.3663 0.9984 1
O O48 1 0.2069 0.0160 0.7879 1
O O49 1 0.2380 0.5958 0.3987 1
O O50 1 0.2415 0.0325 0.0247 1
O O51 1 0.2637 0.9033 0.2320 1
O O52 1 0.2784 0.6183 0.6480 1
O O53 1 0.2925 0.9439 0.4805 1
O O54 1 0.3028 0.4676 0.8351 1
O O55 1 0.3031 0.0910 0.1417 1
O O56 1 0.3166 0.1267 0.3789 1
O O57 1 0.3191 0.1892 0.2557 1
O O58 1 0.3471 0.4793 0.0777 1
O O59 1 0.3490 0.5410 0.9545 1
O O60 1 0.3641 0.1988 0.4980 1
O O61 1 0.3657 0.5750 0.1913 1
O O62 1 0.3748 0.7225 0.8523 1
O O63 1 0.3894 0.0480 0.6854 1
O O64 1 0.4034 0.7622 0.1015 1
O O65 1 0.4243 0.6368 0.3083 1
O O66 1 0.4286 0.0703 0.9349 1
O O67 1 0.4593 0.6499 0.5455 1
O O68 1 0.4685 0.3007 0.3346 1
O O69 1 0.4781 0.3484 0.5780 1
O O70 1 0.5217 0.6526 0.4223 1
O O71 1 0.5303 0.6985 0.6650 1
O O72 1 0.5402 0.3493 0.4546 1
O O73 1 0.5696 0.9307 0.0655 1
O O74 1 0.5752 0.3648 0.6913 1
O O75 1 0.5958 0.2387 0.8992 1
O O76 1 0.6112 0.9520 0.3143 1
O O77 1 0.6189 0.2780 0.1474 1
O O78 1 0.6351 0.4187 0.8084 1
O O79 1 0.6362 0.8008 0.5017 1
O O80 1 0.6503 0.5191 0.9243 1
O O81 1 0.6507 0.4597 0.0457 1
O O82 1 0.6817 0.8164 0.7424 1
O O83 1 0.6818 0.8743 0.6208 1
O O84 1 0.6991 0.5302 0.1650 1
O O85 1 0.7003 0.9143 0.8586 1
O O86 1 0.7081 0.0559 0.5190 1
O O87 1 0.7220 0.3824 0.3516 1
O O88 1 0.7383 0.0944 0.7678 1
O O89 1 0.7581 0.9688 0.9752 1
O O90 1 0.7619 0.4034 0.6016 1
O O91 1 0.7930 0.9830 0.2118 1
O O92 1 0.8022 0.6348 0.0018 1
O O93 1 0.8129 0.6813 0.2443 1
O O94 1 0.8561 0.9856 0.0889 1
O O95 1 0.8639 0.0313 0.3315 1
O O96 1 0.8746 0.6818 0.1214 1
O O97 1 0.9044 0.2627 0.7321 1
O O98 1 0.9086 0.6980 0.3579 1
O O99 1 0.9292 0.5719 0.5659 1
O O100 1 0.9450 0.2853 0.9813 1
O O101 1 0.9592 0.6105 0.8138 1
O O102 1 0.9675 0.1353 0.1679 1
O O103 1 0.9684 0.7519 0.4751 1
O O104 1 0.9837 0.8523 0.5911 1
O O105 1 0.9843 0.7933 0.7127 1
] | 3.515 | 0.002 | 0.5862 | 0.0042 |
MP | Ti2MoW | data_[Ti4Mo2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.9365]
_cell_length_b [11.1611]
_cell_length_c [15.4924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2MoW]
_chemical_formula_sum '[Ti4 Mo2 W2]'
_cell_volume [1545.2240]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.2479 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.5000 0.5000 1
] | 0.058 | 4.295 | 0.0423 | 0.9163 |
MP | RbW3Br7 | data_[Rb8W24Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.9629]
_cell_length_b [15.9110]
_cell_length_c [10.0361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbW3Br7]
_chemical_formula_sum '[Rb8 W24 Br56]'
_cell_volume [3012.7430]
_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 4 0.0000 0.0000 0.0000 1
Rb Rb1 4 0.0000 0.4311 0.2500 1
W W2 8 0.1758 0.3074 0.8474 1
W W3 8 0.1967 0.1507 0.9473 1
W W4 8 0.2106 0.2771 0.1310 1
Br Br5 8 0.0713 0.3901 0.6355 1
Br Br6 8 0.0833 0.2340 0.9279 1
Br Br7 8 0.1229 0.0078 0.8689 1
Br Br8 8 0.1558 0.3147 0.3126 1
Br Br9 8 0.1615 0.1815 0.6631 1
Br Br10 8 0.1899 0.4337 0.0299 1
Br Br11 8 0.2314 0.1210 0.2301 1
] | 2.664 | 0.0 | 0.5203 | 0.0 |
MP | ZnF2 | data_[Zn4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7618]
_cell_length_b [5.7827]
_cell_length_c [5.2487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [ZnF2]
_chemical_formula_sum '[Zn4 F8]'
_cell_volume [144.5293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.1611 0.2500 1
F F1 8 0.2297 0.1137 0.9194 1
] | 3.56 | 0.002 | 0.5893 | 0.0042 |
MP | Li6Ti2O7 | data_[Li12Ti4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [10.0888]
_cell_length_b [10.0888]
_cell_length_c [2.9632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [Li6Ti2O7]
_chemical_formula_sum '[Li12 Ti4 O14]'
_cell_volume [301.6092]
_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 8 0.1079 0.3002 0.0318 1
Li Li1 4 0.0851 0.0851 0.5353 1
Ti Ti2 4 0.1529 0.8471 0.0481 1
O O3 8 0.0532 0.7555 0.5301 1
O O4 4 0.2183 0.2183 0.5318 1
O O5 2 0.0000 0.0000 0.0352 1
] | 2.539 | 0.079 | 0.5091 | 0.0775 |
MP | RbGeI3 | data_[Rb4Ge4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.5991]
_cell_length_b [10.4136]
_cell_length_c [17.1910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbGeI3]
_chemical_formula_sum '[Rb4 Ge4 I12]'
_cell_volume [823.3397]
_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 0.0053 0.1701 0.3300 1
Ge Ge1 4 0.0340 0.4088 0.9373 1
I I2 4 0.0080 0.5402 0.7915 1
I I3 4 0.0118 0.7717 0.3892 1
I I4 4 0.0171 0.4201 0.4999 1
] | 2.199 | 0.005 | 0.4763 | 0.0088 |
MP | CrP2H13(NO5)2 | data_[Cr2P4H26N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1664]
_cell_length_b [8.5049]
_cell_length_c [9.7064]
_cell_angle_alpha [107.0299]
_cell_angle_beta [99.0481]
_cell_angle_gamma [102.5467]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrP2H13(NO5)2]
_chemical_formula_sum '[Cr2 P4 H26 N4 O20]'
_cell_volume [536.4644]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.2379 0.8030 0.7109 1
P P1 2 0.2181 0.4523 0.7737 1
P P2 2 0.3943 0.3262 0.2023 1
H H3 2 0.0125 0.8380 0.9027 1
H H4 2 0.0473 0.2094 0.5038 1
H H5 2 0.1120 0.8037 0.2345 1
H H6 2 0.1420 0.2482 0.3710 1
H H7 2 0.1724 0.0292 0.9376 1
H H8 2 0.2166 0.5818 0.4479 1
H H9 2 0.2200 0.7048 0.1243 1
H H10 2 0.2237 0.4141 0.9942 1
H H11 2 0.2393 0.8821 0.9961 1
H H12 2 0.2809 0.1257 0.7034 1
H H13 2 0.2965 0.7742 0.4387 1
H H14 2 0.4468 0.6901 0.5268 1
H H15 2 0.4981 0.9061 0.2672 1
N N16 2 0.1555 0.8997 0.9091 1
N N17 2 0.3063 0.7023 0.5068 1
O O18 2 0.0193 0.1821 0.3942 1
O O19 2 0.1252 0.5626 0.7006 1
O O20 2 0.1260 0.2611 0.6940 1
O O21 2 0.2081 0.5067 0.9409 1
O O22 2 0.2334 0.2937 0.0655 1
O O23 2 0.2396 0.8111 0.2063 1
O O24 2 0.3258 0.3468 0.3449 1
O O25 2 0.3578 0.0419 0.7078 1
O O26 2 0.4479 0.4873 0.7701 1
O O27 2 0.4896 0.8077 0.8302 1
] | 3.625 | 0.026 | 0.5937 | 0.0325 |
MP | K2CdAu | data_[K4Cd2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.1406]
_cell_length_b [13.6334]
_cell_length_c [18.5589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [K2CdAu]
_chemical_formula_sum '[K4 Cd2 Au2]'
_cell_volume [3324.8440]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2735 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.0000 1
] | 0.238 | 0.557 | 0.1227 | 0.3173 |
MP | KTeO4 | data_[K8Te8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8435]
_cell_length_b [6.8208]
_cell_length_c [17.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KTeO4]
_chemical_formula_sum '[K8 Te8 O32]'
_cell_volume [919.9316]
_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 0.1081 0.5884 0.2060 1
K K1 4 0.4152 0.0458 0.1006 1
Te Te2 4 0.0730 0.0235 0.9128 1
Te Te3 4 0.2986 0.5026 0.9873 1
O O4 4 0.0939 0.5128 0.6672 1
O O5 4 0.1295 0.6009 0.5138 1
O O6 4 0.1489 0.2143 0.4131 1
O O7 4 0.2409 0.0780 0.5848 1
O O8 4 0.2461 0.6109 0.3648 1
O O9 4 0.4299 0.0783 0.3097 1
O O10 4 0.4558 0.5642 0.7676 1
O O11 4 0.4915 0.1820 0.4785 1
] | 0.626 | 0.348 | 0.2371 | 0.2316 |
MP | TiFe2Ge | data_[Ti4Fe8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7897]
_cell_length_b [5.7897]
_cell_length_c [5.7897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiFe2Ge]
_chemical_formula_sum '[Ti4 Fe8 Ge4]'
_cell_volume [194.0718]
_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 0.0000 0.5000 1
Fe Fe1 8 0.2500 0.2500 0.2500 1
Ge Ge2 4 0.0000 0.0000 0.0000 1
] | 0.171 | 0.0 | 0.0964 | 0.0 |
MP | KAuI3 | data_[K4Au4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4636]
_cell_length_b [9.7266]
_cell_length_c [13.5293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAuI3]
_chemical_formula_sum '[K4 Au4 I12]'
_cell_volume [843.4399]
_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 0.1871 0.1163 0.7488 1
Au Au1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.5000 0.0000 0.5000 1
I I3 4 0.1790 0.1581 0.4682 1
I I4 4 0.2534 0.6509 0.4648 1
I I5 4 0.3415 0.5071 0.7680 1
] | 0.646 | 0.0 | 0.2418 | 0.0 |
MP | TmBeNF6 | data_[Tm2Be2N2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5110]
_cell_length_b [5.8504]
_cell_length_c [7.3313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TmBeNF6]
_chemical_formula_sum '[Tm2 Be2 N2 F12]'
_cell_volume [257.2102]
_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
[
Tm Tm0 2 0.3690 0.2500 0.7815 1
Be Be1 2 0.2197 0.7500 0.4552 1
N N2 2 0.2036 0.2500 0.1470 1
F F3 4 0.2441 0.5359 0.5907 1
F F4 4 0.3544 0.0431 0.0503 1
F F5 2 0.0116 0.2500 0.7233 1
F F6 2 0.4085 0.7500 0.3737 1
] | 0.118 | 0.399 | 0.073 | 0.2543 |
MP | KH2I3O | data_[K2H4I6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.6907]
_cell_length_b [10.1800]
_cell_length_c [9.7731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [KH2I3O]
_chemical_formula_sum '[K2 H4 I6 O2]'
_cell_volume [418.3208]
_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 0.0264 0.2364 0.1211 1
H H1 2 0.7140 0.3535 0.3376 1
H H2 2 0.7579 0.2037 0.3739 1
I I3 2 0.3338 0.4547 0.9054 1
I I4 2 0.3660 0.2435 0.7024 1
I I5 2 0.3885 0.0317 0.4992 1
O O6 2 0.6866 0.2671 0.2896 1
] | 1.908 | 0.008 | 0.4448 | 0.0128 |
MP | HgH2SO5 | data_[Hg4H8S4O20]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0535]
_cell_length_b [9.1350]
_cell_length_c [5.5531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [HgH2SO5]
_chemical_formula_sum '[Hg4 H8 S4 O20]'
_cell_volume [408.5367]
_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
[
Hg Hg0 4 0.1326 0.2074 0.2512 1
H H1 4 0.0293 0.4870 0.3871 1
H H2 4 0.1998 0.5063 0.2515 1
S S3 4 0.0925 0.8586 0.2500 1
O O4 4 0.0755 0.0798 0.7501 1
O O5 4 0.0925 0.4544 0.2444 1
O O6 4 0.1191 0.7667 0.0294 1
O O7 4 0.1194 0.7664 0.4702 1
O O8 4 0.2224 0.9800 0.2501 1
] | 1.944 | 0.016 | 0.4489 | 0.0221 |
MP | KFe(MoO4)2 | data_[K1Fe1Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7766]
_cell_length_b [5.7766]
_cell_length_c [7.3732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [KFe(MoO4)2]
_chemical_formula_sum '[K1 Fe1 Mo2 O8]'
_cell_volume [213.0730]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.3333 0.6667 0.7380 1
O O3 6 0.1609 0.3218 0.6634 1
O O4 2 0.3333 0.6667 0.9752 1
] | 2.412 | 0.0 | 0.4973 | 0.0 |
MP | KLi3GeO4 | data_[K4Li12Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9298]
_cell_length_b [7.5779]
_cell_length_c [10.0512]
_cell_angle_alpha [83.6046]
_cell_angle_beta [76.5380]
_cell_angle_gamma [79.7627]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KLi3GeO4]
_chemical_formula_sum '[K4 Li12 Ge4 O16]'
_cell_volume [431.0998]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.4582 0.3599 0.8722 1
K K1 2 0.4961 0.1171 0.6168 1
Li Li2 2 0.0222 0.1767 0.8868 1
Li Li3 2 0.0365 0.9271 0.6278 1
Li Li4 2 0.0707 0.4523 0.1239 1
Li Li5 2 0.3052 0.3245 0.3539 1
Li Li6 2 0.3069 0.5568 0.6044 1
Li Li7 2 0.3132 0.0505 0.1034 1
Ge Ge8 2 0.0587 0.7095 0.3655 1
Ge Ge9 2 0.3339 0.7935 0.8518 1
O O10 2 0.1045 0.3954 0.7225 1
O O11 2 0.1176 0.1741 0.4917 1
O O12 2 0.1371 0.6623 0.9647 1
O O13 2 0.1540 0.8900 0.2435 1
O O14 2 0.3062 0.0126 0.9100 1
O O15 2 0.3102 0.5662 0.4066 1
O O16 2 0.3214 0.7888 0.6762 1
O O17 2 0.3618 0.2956 0.1502 1
] | 4.053 | 0.0 | 0.621 | 0.0 |
MP | Na3Mn2P2(CO7)2 | data_[Na6Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.3519]
_cell_length_b [8.4694]
_cell_length_c [8.9752]
_cell_angle_alpha [89.9847]
_cell_angle_beta [88.0984]
_cell_angle_gamma [76.3686]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Mn2P2(CO7)2]
_chemical_formula_sum '[Na6 Mn4 P4 C4 O28]'
_cell_volume [616.6230]
_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 0.1075 0.8601 0.2458 1
Na Na1 2 0.3818 0.6171 0.7634 1
Na Na2 2 0.3862 0.1251 0.2408 1
Mn Mn3 2 0.0182 0.2385 0.3523 1
Mn Mn4 2 0.4717 0.2672 0.6581 1
P P5 2 0.2305 0.5113 0.4265 1
P P6 2 0.2663 0.9710 0.5742 1
C C7 2 0.0053 0.7399 0.9194 1
C C8 2 0.4881 0.7583 0.0747 1
O O9 2 0.0230 0.7309 0.0545 1
O O10 2 0.0845 0.6624 0.4645 1
O O11 2 0.1001 0.6428 0.8194 1
O O12 2 0.1089 0.1511 0.1485 1
O O13 2 0.1287 0.9112 0.6652 1
O O14 2 0.1715 0.3755 0.3406 1
O O15 2 0.1946 0.0514 0.4264 1
O O16 2 0.3060 0.4463 0.5755 1
O O17 2 0.3317 0.0847 0.6734 1
O O18 2 0.3517 0.5661 0.3190 1
O O19 2 0.3932 0.8550 0.1751 1
O O20 2 0.3965 0.3507 0.8631 1
O O21 2 0.4094 0.8203 0.5320 1
O O22 2 0.4692 0.7714 0.9375 1
] | 0.759 | 0.005 | 0.2673 | 0.0088 |
MP | Cs3Ta2S11 | data_[Cs12Ta8S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.3268]
_cell_length_b [8.3441]
_cell_length_c [20.0822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Ta2S11]
_chemical_formula_sum '[Cs12 Ta8 S44]'
_cell_volume [2018.5004]
_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 0.0363 0.1594 0.6419 1
Cs Cs1 4 0.2710 0.1873 0.8817 1
Cs Cs2 4 0.4966 0.1817 0.6627 1
Ta Ta3 4 0.2102 0.6434 0.6567 1
Ta Ta4 4 0.3068 0.7218 0.0066 1
S S5 4 0.0219 0.5771 0.5928 1
S S6 4 0.0279 0.7184 0.6794 1
S S7 4 0.1378 0.6287 0.0408 1
S S8 4 0.2476 0.5144 0.5481 1
S S9 4 0.2499 0.7453 0.3939 1
S S10 4 0.2529 0.0510 0.5309 1
S S11 4 0.2637 0.0635 0.2271 1
S S12 4 0.2912 0.6135 0.2149 1
S S13 4 0.3883 0.7261 0.1544 1
S S14 4 0.4155 0.5295 0.5441 1
S S15 4 0.5000 0.6222 0.0127 1
] | 1.723 | 0.0 | 0.4227 | 0.0 |
MP | Mg2Si2O5 | data_[Mg2Si2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6542]
_cell_length_b [3.6542]
_cell_length_c [6.1249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2Si2O5]
_chemical_formula_sum '[Mg2 Si2 O5]'
_cell_volume [81.7860]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
Si Si2 2 0.5000 0.5000 0.2100 1
O O3 4 0.0000 0.5000 0.2231 1
O O4 1 0.5000 0.5000 0.5000 1
] | 1.653 | 0.593 | 0.4139 | 0.3304 |
MP | Re4Ge7 | data_[Re16Ge28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-4c2]
_cell_length_a [6.0233]
_cell_length_b [6.0233]
_cell_length_c [19.1812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [116]
_chemical_formula_structural [Re4Ge7]
_chemical_formula_sum '[Re16 Ge28]'
_cell_volume [695.9052]
_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
[
Re Re0 4 0.0000 0.5000 0.0644 1
Re Re1 4 0.0000 0.5000 0.3074 1
Re Re2 4 0.5000 0.5000 0.1300 1
Re Re3 2 0.0000 0.0000 0.0000 1
Re Re4 2 0.0000 0.0000 0.2500 1
Ge Ge5 8 0.1515 0.2000 0.3877 1
Ge Ge6 8 0.1554 0.3220 0.6823 1
Ge Ge7 8 0.2317 0.3490 0.9616 1
Ge Ge8 4 0.3359 0.3359 0.2500 1
] | 0.699 | 0.04 | 0.2541 | 0.0456 |
MP | Li2CrFeO4 | data_[Li2Cr1Fe1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1540]
_cell_length_b [2.9743]
_cell_length_c [5.1673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2CrFeO4]
_chemical_formula_sum '[Li2 Cr1 Fe1 O4]'
_cell_volume [74.6635]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Cr Cr2 1 0.0000 0.5000 0.5000 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
O O4 2 0.2411 0.0000 0.7264 1
O O5 2 0.2560 0.5000 0.2723 1
] | 1.813 | 0.007 | 0.4337 | 0.0115 |
MP | NaNd(GaS2)4 | data_[Na16Nd16Ga64S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.2717]
_cell_length_b [20.4090]
_cell_length_c [20.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [NaNd(GaS2)4]
_chemical_formula_sum '[Na16 Nd16 Ga64 S128]'
_cell_volume [5130.8310]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.0000 0.2463 1
Nd Nd1 8 0.0000 0.0000 0.0000 1
Nd Nd2 8 0.0000 0.0000 0.5000 1
Ga Ga3 32 0.0006 0.3636 0.8724 1
Ga Ga4 32 0.0387 0.3205 0.3742 1
S S5 32 0.1088 0.0437 0.3754 1
S S6 32 0.1194 0.1218 0.5406 1
S S7 32 0.1198 0.1225 0.0403 1
S S8 32 0.1233 0.2191 0.3708 1
] | 2.17 | 0.0 | 0.4733 | 0.0 |
MP | Tm2Be2SiO7 | data_[Tm4Be4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.2622]
_cell_length_b [7.2622]
_cell_length_c [4.7415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Tm2Be2SiO7]
_chemical_formula_sum '[Tm4 Be4 Si2 O14]'
_cell_volume [250.0657]
_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
[
Tm Tm0 4 0.1578 0.3422 0.5108 1
Be Be1 4 0.1371 0.6371 0.0421 1
Si Si2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0836 0.8376 0.2038 1
O O4 4 0.1409 0.6409 0.7068 1
O O5 2 0.0000 0.5000 0.1875 1
] | 5.339 | 0.0 | 0.6896 | 0.0 |
MP | CsGa3S5 | data_[Cs4Ga12S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9590]
_cell_length_b [12.9588]
_cell_length_c [7.0661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsGa3S5]
_chemical_formula_sum '[Cs4 Ga12 S20]'
_cell_volume [1003.2400]
_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 0.3588 0.0832 0.6350 1
Ga Ga1 4 0.0153 0.7254 0.7357 1
Ga Ga2 4 0.1285 0.0373 0.1034 1
Ga Ga3 4 0.3281 0.6999 0.5169 1
S S4 4 0.0442 0.0531 0.7925 1
S S5 4 0.1391 0.7099 0.0041 1
S S6 4 0.1617 0.1888 0.2531 1
S S7 4 0.3151 0.5339 0.6251 1
S S8 4 0.4315 0.7019 0.2382 1
] | 2.923 | 0.0 | 0.5421 | 0.0 |
MP | Na3BS3 | data_[Na12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9093]
_cell_length_b [6.6964]
_cell_length_c [8.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3BS3]
_chemical_formula_sum '[Na12 B4 S12]'
_cell_volume [594.8607]
_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 0.0968 0.2848 0.0044 1
Na Na1 4 0.2500 0.2500 0.5000 1
B B2 4 0.0000 0.0781 0.2500 1
S S3 8 0.1351 0.0577 0.7532 1
S S4 4 0.0000 0.3561 0.2500 1
] | 2.582 | 0.0 | 0.513 | 0.0 |
MP | Li2MnPO4F | data_[Li16Mn8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1367]
_cell_length_b [13.2408]
_cell_length_c [11.5300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2MnPO4F]
_chemical_formula_sum '[Li16 Mn8 P8 O32 F8]'
_cell_volume [784.2057]
_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 0.2175 0.2375 0.6783 1
Li Li1 8 0.2197 0.3639 0.3968 1
Mn Mn2 8 0.2293 0.4941 0.1644 1
P P3 8 0.2091 0.1296 0.4150 1
O O4 8 0.0966 0.1258 0.0919 1
O O5 8 0.1807 0.2771 0.8539 1
O O6 8 0.1841 0.4693 0.8553 1
O O7 8 0.2048 0.3718 0.0441 1
F F8 4 0.0000 0.1060 0.7500 1
F F9 4 0.0000 0.3628 0.2500 1
] | 4.015 | 0.041 | 0.6187 | 0.0465 |
MP | Sr3LaBr9 | data_[Sr12La4Br36]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.8107]
_cell_length_b [7.2698]
_cell_length_c [30.6612]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9144]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr3LaBr9]
_chemical_formula_sum '[Sr12 La4 Br36]'
_cell_volume [1740.0291]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1774 0.4850 0.5683 1
Sr Sr1 2 0.2145 0.4793 0.8079 1
Sr Sr2 2 0.2831 0.0151 0.6908 1
Sr Sr3 2 0.3169 0.0121 0.9312 1
Sr Sr4 2 0.6721 0.0302 0.5670 1
Sr Sr5 2 0.7036 0.0035 0.3078 1
La La6 2 0.7957 0.4793 0.6930 1
La La7 2 0.8201 0.4552 0.9326 1
Br Br8 2 0.0742 0.2417 0.9902 1
Br Br9 2 0.1326 0.3503 0.4007 1
Br Br10 2 0.1540 0.3870 0.2030 1
Br Br11 2 0.3290 0.1194 0.3008 1
Br Br12 2 0.3449 0.1568 0.0998 1
Br Br13 2 0.3951 0.2380 0.5105 1
Br Br14 2 0.5023 0.3169 0.6320 1
Br Br15 2 0.5061 0.3050 0.7492 1
Br Br16 2 0.5173 0.2980 0.8712 1
Br Br17 2 0.5841 0.2465 0.9897 1
Br Br18 2 0.6429 0.1517 0.2045 1
Br Br19 2 0.6460 0.2002 0.4001 1
Br Br20 2 0.8438 0.3934 0.2938 1
Br Br21 2 0.8495 0.3262 0.1055 1
Br Br22 2 0.8917 0.2903 0.5085 1
Br Br23 2 0.9842 0.1996 0.6304 1
Br Br24 2 0.9901 0.1789 0.7486 1
Br Br25 2 0.9981 0.1822 0.8712 1
] | 2.984 | 0.016 | 0.547 | 0.0221 |
MP | Li9Fe3P8O29 | data_[Li18Fe6P16O58]
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 [P-3c1]
_cell_length_a [9.8616]
_cell_length_b [9.8616]
_cell_length_c [13.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Fe3P8O29]
_chemical_formula_sum '[Li18 Fe6 P16 O58]'
_cell_volume [1159.3622]
_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 12 0.1007 0.3351 0.4361 1
Li Li1 4 0.3333 0.6667 0.6199 1
Li Li2 2 0.0000 0.0000 0.0000 1
Fe Fe3 6 0.0000 0.4340 0.2500 1
P P4 12 0.0900 0.3163 0.6557 1
P P5 4 0.3333 0.6667 0.8756 1
O O6 12 0.0027 0.2279 0.9333 1
O O7 12 0.0776 0.3293 0.1555 1
O O8 12 0.1083 0.4800 0.6664 1
O O9 12 0.1894 0.5127 0.3369 1
O O10 6 0.0000 0.2134 0.7500 1
O O11 4 0.3333 0.6667 0.9856 1
] | 2.548 | 0.003 | 0.51 | 0.0058 |
MP | LaF3 | data_[La2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.1987]
_cell_length_b [5.3325]
_cell_length_c [4.6639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [LaF3]
_chemical_formula_sum '[La2 F6]'
_cell_volume [104.4230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.2755 1
F F1 4 0.0000 0.2515 0.8283 1
F F2 2 0.0000 0.0000 0.3879 1
] | 5.121 | 0.12 | 0.6791 | 0.1067 |
MP | InSbSe3 | data_[In4Sb4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9937]
_cell_length_b [4.0870]
_cell_length_c [14.1039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [InSbSe3]
_chemical_formula_sum '[In4 Sb4 Se12]'
_cell_volume [576.0684]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1476 0.2500 0.0466 1
Sb Sb1 4 0.0280 0.2500 0.6373 1
Se Se2 4 0.0028 0.2500 0.8821 1
Se Se3 4 0.1610 0.2500 0.4743 1
Se Se4 4 0.1879 0.7500 0.7033 1
] | 1.102 | 0.007 | 0.3328 | 0.0115 |
MP | LiMn4(PO4)3 | data_[Li2Mn8P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4846]
_cell_length_b [7.8044]
_cell_length_c [9.8596]
_cell_angle_alpha [110.3253]
_cell_angle_beta [110.7894]
_cell_angle_gamma [94.4887]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn4(PO4)3]
_chemical_formula_sum '[Li2 Mn8 P6 O24]'
_cell_volume [491.3788]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0342 0.1833 0.3401 1
Mn Mn1 2 0.0324 0.3159 0.7184 1
Mn Mn2 2 0.3366 0.9956 0.0866 1
Mn Mn3 2 0.3587 0.5956 0.0815 1
Mn Mn4 2 0.4462 0.6660 0.4500 1
P P5 2 0.0902 0.3125 0.0871 1
P P6 2 0.2905 0.0490 0.6021 1
P P7 2 0.3256 0.6241 0.7469 1
O O8 2 0.1013 0.5720 0.6637 1
O O9 2 0.1308 0.0609 0.6674 1
O O10 2 0.1374 0.7299 0.9905 1
O O11 2 0.1531 0.1696 0.1602 1
O O12 2 0.1696 0.3095 0.9612 1
O O13 2 0.1776 0.5215 0.2176 1
O O14 2 0.2545 0.8408 0.4864 1
O O15 2 0.2824 0.1789 0.5114 1
O O16 2 0.3811 0.4997 0.8462 1
O O17 2 0.4024 0.8343 0.8661 1
O O18 2 0.4329 0.5816 0.6325 1
O O19 2 0.4971 0.8857 0.2605 1
] | 3.075 | 0.044 | 0.5541 | 0.0492 |
MP | Li4Si3NiO9 | data_[Li16Si12Ni4O36]
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 [C2]
_cell_length_a [7.3440]
_cell_length_b [10.1186]
_cell_length_c [9.9851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5177]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4Si3NiO9]
_chemical_formula_sum '[Li16 Si12 Ni4 O36]'
_cell_volume [741.7394]
_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 0.1374 0.3236 0.2126 1
Li Li1 4 0.2153 0.5935 0.7895 1
Li Li2 2 0.0000 0.0012 0.0000 1
Li Li3 2 0.0000 0.5597 0.5000 1
Li Li4 2 0.0000 0.6259 0.0000 1
Li Li5 2 0.0000 0.9906 0.5000 1
Si Si6 4 0.1909 0.3189 0.9475 1
Si Si7 4 0.2066 0.2787 0.5061 1
Si Si8 4 0.2277 0.1098 0.7473 1
Ni Ni9 4 0.0076 0.8228 0.7509 1
O O10 4 0.0574 0.6324 0.2248 1
O O11 4 0.1020 0.2224 0.8253 1
O O12 4 0.1580 0.8721 0.4081 1
O O13 4 0.1741 0.9654 0.7931 1
O O14 4 0.1774 0.1324 0.5844 1
O O15 4 0.1787 0.9266 0.1200 1
O O16 4 0.2209 0.7272 0.9361 1
O O17 4 0.2330 0.7364 0.6422 1
O O18 2 0.0000 0.3549 0.5000 1
O O19 2 0.0000 0.3948 0.0000 1
] | 4.051 | 0.082 | 0.6209 | 0.0798 |
MP | TiCrTc2 | data_[Ti2Cr2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5353]
_cell_length_b [10.5601]
_cell_length_c [15.0303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiCrTc2]
_chemical_formula_sum '[Ti2 Cr2 Tc4]'
_cell_volume [1513.4481]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.0000 1
Cr Cr1 2 0.0000 0.5000 0.5000 1
Tc Tc2 4 0.2238 0.0000 0.0000 1
] | 0.005 | 3.851 | 0.0061 | 0.8776 |
MP | Li2FeCoO4 | data_[Li2Fe1Co1O4]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1079]
_cell_length_b [2.9558]
_cell_length_c [5.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2FeCoO4]
_chemical_formula_sum '[Li2 Fe1 Co1 O4]'
_cell_volume [73.7055]
_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 0.0000 0.0000 0.0000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Fe Fe2 1 0.5000 0.0000 0.5000 1
Co Co3 1 0.0000 0.5000 0.5000 1
O O4 2 0.2386 0.0000 0.7272 1
O O5 2 0.2573 0.5000 0.2684 1
] | 0.844 | 0.074 | 0.285 | 0.0737 |
MP | Ba6Gd(ReO6)3 | data_[Ba24Gd4Re12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2293]
_cell_length_b [17.7151]
_cell_length_c [10.1097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Gd(ReO6)3]
_chemical_formula_sum '[Ba24 Gd4 Re12 O72]'
_cell_volume [1724.8218]
_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 8 0.1308 0.3330 0.3938 1
Ba Ba1 8 0.2022 0.1608 0.1243 1
Ba Ba2 4 0.1293 0.0000 0.3859 1
Ba Ba3 4 0.2198 0.5000 0.1247 1
Gd Gd4 4 0.0000 0.3332 0.0000 1
Re Re5 8 0.0758 0.1650 0.7315 1
Re Re6 4 0.0802 0.5000 0.7316 1
O O7 8 0.0426 0.4231 0.8610 1
O O8 8 0.0437 0.2439 0.8612 1
O O9 8 0.0480 0.0947 0.8590 1
O O10 8 0.1120 0.1674 0.3686 1
O O11 8 0.1211 0.4219 0.6313 1
O O12 8 0.1221 0.0891 0.6303 1
O O13 8 0.1242 0.2451 0.6380 1
O O14 8 0.2255 0.3331 0.1391 1
O O15 4 0.1107 0.5000 0.3628 1
O O16 4 0.2366 0.0000 0.1408 1
] | 1.939 | 0.0 | 0.4483 | 0.0 |
MP | Al(PbN)3 | data_[Al2Pb6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.3361]
_cell_length_b [10.3361]
_cell_length_c [3.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Al(PbN)3]
_chemical_formula_sum '[Al2 Pb6 N6]'
_cell_volume [334.5407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.2500 1
Pb Pb1 6 0.0240 0.3660 0.7500 1
N N2 6 0.1348 0.5319 0.2500 1
] | 0.244 | 0.379 | 0.125 | 0.2456 |
MP | CaZnSe2 | data_[Ca1Zn1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2862]
_cell_length_b [4.2862]
_cell_length_c [6.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CaZnSe2]
_chemical_formula_sum '[Ca1 Zn1 Se2]'
_cell_volume [117.2796]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.5000 0.5000 0.5000 1
Se Se2 2 0.0000 0.5000 0.7110 1
] | 1.519 | 0.204 | 0.3962 | 0.1583 |
MP | Cs3Mo5P7O24 | data_[Cs6Mo10P14O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [12.5407]
_cell_length_b [12.5407]
_cell_length_c [9.6015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Cs3Mo5P7O24]
_chemical_formula_sum '[Cs6 Mo10 P14 O48]'
_cell_volume [1307.7053]
_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 6 0.0815 0.3941 0.5259 1
Mo Mo1 6 0.1938 0.6776 0.1214 1
Mo Mo2 2 0.0000 0.0000 0.4733 1
Mo Mo3 2 0.3333 0.6667 0.8491 1
P P4 6 0.0683 0.6528 0.7964 1
P P5 6 0.0815 0.8509 0.2270 1
P P6 2 0.3333 0.6667 0.2996 1
O O7 6 0.0337 0.5615 0.2386 1
O O8 6 0.0445 0.7603 0.7363 1
O O9 6 0.0654 0.6573 0.9560 1
O O10 6 0.0736 0.9090 0.0927 1
O O11 6 0.0760 0.1692 0.3578 1
O O12 6 0.1743 0.3645 0.2226 1
O O13 6 0.1933 0.6841 0.7339 1
O O14 6 0.2062 0.5413 0.0005 1
] | 1.349 | 0.119 | 0.3721 | 0.106 |
MP | K2MgCl4 | data_[K4Mg2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.0054]
_cell_length_b [5.0054]
_cell_length_c [15.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2MgCl4]
_chemical_formula_sum '[K4 Mg2 Cl8]'
_cell_volume [394.8678]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.3574 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.1595 1
Cl Cl3 4 0.0000 0.5000 0.0000 1
] | 4.765 | 0.0 | 0.6611 | 0.0 |
MP | Na2AsAuF6 | data_[Na8As4Au4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9216]
_cell_length_b [8.9216]
_cell_length_c [8.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2AsAuF6]
_chemical_formula_sum '[Na8 As4 Au4 F24]'
_cell_volume [710.1057]
_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 0.2500 0.2500 0.2500 1
As As1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2282 1
] | 0.633 | 0.4 | 0.2387 | 0.2548 |
MP | Sr2UZnO6 | data_[Sr4U2Zn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8479]
_cell_length_b [5.9188]
_cell_length_c [10.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2UZnO6]
_chemical_formula_sum '[Sr4 U2 Zn2 O12]'
_cell_volume [286.0969]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2460 0.0381 0.2510 1
U U1 2 0.0000 0.0000 0.5000 1
Zn Zn2 2 0.5000 0.0000 0.0000 1
O O3 4 0.1609 0.2121 0.9605 1
O O4 4 0.2532 0.7007 0.9640 1
O O5 4 0.3212 0.0213 0.7479 1
] | 1.803 | 0.054 | 0.4325 | 0.0577 |
MP | Cd2As3Br | data_[Cd8As12Br4]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4482]
_cell_length_b [9.6513]
_cell_length_c [8.1827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd2As3Br]
_chemical_formula_sum '[Cd8 As12 Br4]'
_cell_volume [654.5209]
_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 8 0.2376 0.1506 0.2920 1
As As1 8 0.1269 0.0472 0.9717 1
As As2 4 0.0000 0.2091 0.7500 1
Br Br3 4 0.0000 0.3616 0.2500 1
] | 0.774 | 0.001 | 0.2705 | 0.0024 |
MP | MgTe(ClO)6 | data_[Mg3Te3Cl18O18]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.7367]
_cell_length_b [8.7367]
_cell_length_c [13.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgTe(ClO)6]
_chemical_formula_sum '[Mg3 Te3 Cl18 O18]'
_cell_volume [910.3763]
_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 3 -0.0000 0.0000 0.5000 1
Te Te1 3 0.0000 0.0000 0.0000 1
Cl Cl2 18 0.0583 0.2638 0.1081 1
O O3 18 0.0096 0.1048 0.6453 1
] | 0.715 | 0.845 | 0.2576 | 0.4114 |
MP | Ba2NaNb5O15 | data_[Ba32Na16Nb80O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [17.8905]
_cell_length_b [35.6591]
_cell_length_c [8.1982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ba2NaNb5O15]
_chemical_formula_sum '[Ba32 Na16 Nb80 O240]'
_cell_volume [5230.0936]
_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
[
Ba Ba0 8 0.0764 0.3780 0.2467 1
Ba Ba1 8 0.0819 0.3693 0.7496 1
Ba Ba2 4 0.2500 0.0390 0.2471 1
Ba Ba3 4 0.2500 0.0392 0.7522 1
Ba Ba4 4 0.2500 0.2099 0.7485 1
Ba Ba5 4 0.2500 0.2118 0.2507 1
Na Na6 8 0.0009 0.2498 0.7474 1
Na Na7 4 0.0000 0.0000 0.2411 1
Na Na8 4 0.0000 0.0000 0.7470 1
Nb Nb9 8 0.0657 0.0708 0.9944 1
Nb Nb10 8 0.0672 0.1795 0.4959 1
Nb Nb11 8 0.0677 0.1784 0.9927 1
Nb Nb12 8 0.0688 0.0701 0.4928 1
Nb Nb13 8 0.1411 0.4652 0.4949 1
Nb Nb14 8 0.1415 0.2829 0.4929 1
Nb Nb15 8 0.1416 0.4669 0.9939 1
Nb Nb16 8 0.1417 0.2843 0.9942 1
Nb Nb17 4 0.2500 0.1247 0.4926 1
Nb Nb18 4 0.2500 0.1252 0.9927 1
Nb Nb19 4 0.2500 0.3745 0.9920 1
Nb Nb20 4 0.2500 0.3758 0.4895 1
O O21 8 0.0334 0.1247 0.0333 1
O O22 8 0.0347 0.1247 0.4972 1
O O23 8 0.0355 0.4473 0.0011 1
O O24 8 0.0355 0.4476 0.5461 1
O O25 8 0.0361 0.3032 0.0362 1
O O26 8 0.0362 0.3029 0.5103 1
O O27 8 0.0520 0.0736 0.7700 1
O O28 8 0.0621 0.1853 0.2706 1
O O29 8 0.0671 0.1735 0.7685 1
O O30 8 0.0797 0.0648 0.2696 1
O O31 8 0.1043 0.2322 0.9924 1
O O32 8 0.1044 0.0173 0.9901 1
O O33 8 0.1054 0.2321 0.5502 1
O O34 8 0.1062 0.0177 0.5530 1
O O35 8 0.1348 0.4586 0.2709 1
O O36 8 0.1379 0.2902 0.7692 1
O O37 8 0.1416 0.2748 0.2688 1
O O38 8 0.1444 0.4756 0.7708 1
O O39 8 0.1675 0.4120 0.9952 1
O O40 8 0.1687 0.3373 0.4944 1
O O41 8 0.1688 0.4121 0.5458 1
O O42 8 0.1695 0.3372 0.0452 1
O O43 8 0.1749 0.0839 0.0046 1
O O44 8 0.1749 0.1658 0.0340 1
O O45 8 0.1749 0.0849 0.5365 1
O O46 8 0.1756 0.1665 0.5083 1
O O47 4 0.2500 0.1202 0.2672 1
O O48 4 0.2500 0.1300 0.7680 1
O O49 4 0.2500 0.2662 0.0051 1
O O50 4 0.2500 0.2666 0.5227 1
O O51 4 0.2500 0.3672 0.7684 1
O O52 4 0.2500 0.3831 0.2671 1
O O53 4 0.2500 0.4818 0.0312 1
O O54 4 0.2500 0.4829 0.5045 1
] | 2.488 | 0.013 | 0.5045 | 0.0188 |
MP | Ge(BiTe2)2 | data_[Ge3Bi6Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3899]
_cell_length_b [4.3899]
_cell_length_c [41.3379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ge(BiTe2)2]
_chemical_formula_sum '[Ge3 Bi6 Te12]'
_cell_volume [689.9028]
_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
[
Ge Ge0 3 0.0000 0.0000 0.0000 1
Bi Bi1 6 0.0000 0.0000 0.4249 1
Te Te2 6 0.0000 0.0000 0.1339 1
Te Te3 6 0.0000 0.0000 0.2927 1
] | 0.496 | 0.013 | 0.204 | 0.0188 |
MP | BaSc8Ni2O15 | data_[Ba4Sc32Ni8O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.0970]
_cell_length_b [10.8305]
_cell_length_c [9.8085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaSc8Ni2O15]
_chemical_formula_sum '[Ba4 Sc32 Ni8 O60]'
_cell_volume [1285.0682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2354 0.0116 1
Sc Sc1 8 0.1296 0.3327 0.3542 1
Sc Sc2 8 0.1324 0.1639 0.6484 1
Sc Sc3 8 0.2380 0.4128 0.8859 1
Sc Sc4 4 0.0000 0.0635 0.3631 1
Sc Sc5 4 0.0000 0.4363 0.6368 1
Ni Ni6 8 0.2430 0.0879 0.1120 1
O O7 8 0.1262 0.4831 0.4940 1
O O8 8 0.1276 0.3381 0.7408 1
O O9 8 0.1277 0.0161 0.5036 1
O O10 8 0.1289 0.1591 0.2570 1
O O11 8 0.2450 0.2481 0.4989 1
O O12 8 0.2481 0.4314 0.2507 1
O O13 4 0.0000 0.1012 0.7638 1
O O14 4 0.0000 0.2502 0.4978 1
O O15 4 0.0000 0.3979 0.2358 1
] | 3.854 | 0.014 | 0.6086 | 0.0199 |
MP | BaSr2I6 | data_[Ba2Sr4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7139]
_cell_length_b [8.3931]
_cell_length_c [15.2896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSr2I6]
_chemical_formula_sum '[Ba2 Sr4 I12]'
_cell_volume [892.0404]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Sr Sr1 4 0.3302 0.1013 0.7561 1
I I2 4 0.0584 0.0742 0.2358 1
I I3 4 0.3021 0.6751 0.0948 1
I I4 4 0.4318 0.1927 0.0937 1
] | 3.921 | 0.051 | 0.6129 | 0.0552 |
MP | Ba2V2CuF12 | data_[Ba2V2Cu1F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4787]
_cell_length_b [7.0253]
_cell_length_c [7.5275]
_cell_angle_alpha [65.4977]
_cell_angle_beta [70.3255]
_cell_angle_gamma [73.1729]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2V2CuF12]
_chemical_formula_sum '[Ba2 V2 Cu1 F12]'
_cell_volume [244.4226]
_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 0.2982 0.2028 0.2355 1
Ba Ba1 1 0.7162 0.7966 0.7597 1
V V2 1 0.0541 0.7797 0.1635 1
V V3 1 0.4936 0.5004 0.5051 1
Cu Cu4 1 0.9479 0.2285 0.8283 1
F F5 1 0.0230 0.0958 0.6404 1
F F6 1 0.1177 0.4986 0.6454 1
F F7 1 0.1784 0.6521 0.9609 1
F F8 1 0.2590 0.0183 0.9693 1
F F9 1 0.3895 0.6098 0.2401 1
F F10 1 0.4691 0.7891 0.4880 1
F F11 1 0.5341 0.2188 0.5030 1
F F12 1 0.5846 0.3947 0.7640 1
F F13 1 0.7501 0.9453 0.0565 1
F F14 1 0.8271 0.3433 0.0349 1
F F15 1 0.8782 0.5186 0.3439 1
F F16 1 0.9791 0.9075 0.3616 1
] | 0.742 | 0.0 | 0.2636 | 0.0 |
MP | LiMn2(BO3)2 | data_[Li2Mn4B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3220]
_cell_length_b [5.7929]
_cell_length_c [8.1476]
_cell_angle_alpha [79.1253]
_cell_angle_beta [89.9329]
_cell_angle_gamma [89.9291]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li2 Mn4 B4 O12]'
_cell_volume [246.6797]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3427 0.9456 0.7443 1
Li Li1 1 0.6583 0.0584 0.2582 1
Mn Mn2 1 0.1849 0.8099 0.4382 1
Mn Mn3 1 0.2963 0.6453 0.0861 1
Mn Mn4 1 0.7057 0.3494 0.9118 1
Mn Mn5 1 0.8251 0.1983 0.5613 1
B B6 1 0.1808 0.1501 0.0975 1
B B7 1 0.3223 0.3196 0.4180 1
B B8 1 0.6794 0.6786 0.5825 1
B B9 1 0.8246 0.8498 0.8991 1
O O10 1 0.0769 0.8392 0.8937 1
O O11 1 0.1715 0.5155 0.3566 1
O O12 1 0.1977 0.1221 0.5142 1
O O13 1 0.2996 0.9555 0.1990 1
O O14 1 0.3380 0.3193 0.0086 1
O O15 1 0.4270 0.6973 0.6121 1
O O16 1 0.5674 0.3121 0.3802 1
O O17 1 0.6725 0.6602 0.9720 1
O O18 1 0.6874 0.0531 0.8191 1
O O19 1 0.8055 0.8469 0.4677 1
O O20 1 0.8126 0.4945 0.6785 1
O O21 1 0.9239 0.1793 0.1012 1
] | 0.673 | 0.075 | 0.2481 | 0.0745 |
MP | Li2FeF6 | data_[Li4Fe2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9889]
_cell_length_b [8.6965]
_cell_length_c [4.4856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2FeF6]
_chemical_formula_sum '[Li4 Fe2 F12]'
_cell_volume [194.3206]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3176 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
F F2 8 0.1641 0.1554 0.2526 1
F F3 4 0.2078 0.5000 0.2219 1
] | 0.31 | 0.023 | 0.1481 | 0.0295 |
MP | TiP2O7 | data_[Ti4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.2271]
_cell_length_b [8.2271]
_cell_length_c [8.2271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TiP2O7]
_chemical_formula_sum '[Ti4 P8 O28]'
_cell_volume [556.8612]
_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 0.0000 0.0000 1
P P1 8 0.1107 0.6107 0.8893 1
O O2 24 0.0574 0.7146 0.4183 1
O O3 4 0.0000 0.0000 0.5000 1
] | 2.702 | 0.019 | 0.5236 | 0.0254 |
MP | Rb(CrS2)2 | data_[Rb4Cr8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.2919]
_cell_length_b [8.2919]
_cell_length_c [8.8901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Rb(CrS2)2]
_chemical_formula_sum '[Rb4 Cr8 S16]'
_cell_volume [611.2438]
_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 0.0000 0.0000 1
Cr Cr1 8 0.0000 0.2500 0.6250 1
S S2 16 0.0000 0.1689 0.3655 1
] | 0.009 | 0.285 | 0.0097 | 0.2014 |
MP | Na3LaMn3(AsO5)3 | data_[Na6La2Mn6As6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [11.3708]
_cell_length_b [11.3708]
_cell_length_c [6.1782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na3LaMn3(AsO5)3]
_chemical_formula_sum '[Na6 La2 Mn6 As6 O30]'
_cell_volume [691.7906]
_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 6 0.1031 0.8425 0.2500 1
La La1 2 0.3333 0.6667 0.2500 1
Mn Mn2 6 0.0000 0.5000 0.0000 1
As As3 6 0.1839 0.7855 0.7500 1
O O4 12 0.1688 0.6907 0.5195 1
O O5 6 0.0780 0.4242 0.7500 1
O O6 6 0.0792 0.8514 0.7500 1
O O7 6 0.0872 0.4765 0.2500 1
] | 1.461 | 0.0 | 0.3882 | 0.0 |
MP | KS | data_[K2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3308]
_cell_length_b [12.2795]
_cell_length_c [6.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KS]
_chemical_formula_sum '[K2 S2]'
_cell_volume [788.5955]
_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
S S1 2 0.0000 0.0000 0.5000 1
] | 0.376 | 1.013 | 0.1693 | 0.4576 |
MP | Sn7(SI3)2 | data_[Sn14S4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6630]
_cell_length_b [4.4660]
_cell_length_c [17.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn7(SI3)2]
_chemical_formula_sum '[Sn14 S4 I12]'
_cell_volume [1096.5523]
_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
[
Sn Sn0 4 0.1007 0.5000 0.9476 1
Sn Sn1 4 0.1251 0.5000 0.4732 1
Sn Sn2 4 0.2194 0.0000 0.2786 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
S S4 4 0.1951 0.0000 0.4195 1
I I5 4 0.0532 0.5000 0.2406 1
I I6 4 0.1140 0.0000 0.6253 1
I I7 4 0.2490 0.0000 0.8808 1
] | 0.203 | 0.078 | 0.1094 | 0.0768 |
MP | Li4CaNiO4 | data_[Li32Ca8Ni8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.0079]
_cell_length_b [18.0107]
_cell_length_c [9.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li4CaNiO4]
_chemical_formula_sum '[Li32 Ca8 Ni8 O32]'
_cell_volume [836.6704]
_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 0.0035 0.1810 0.6749 1
Li Li1 8 0.0758 0.7133 0.5443 1
Li Li2 8 0.1888 0.5890 0.6467 1
Li Li3 8 0.1893 0.6874 0.3067 1
Ca Ca4 8 0.2412 0.0152 0.3767 1
Ni Ni5 8 0.2184 0.6247 0.0491 1
O O6 8 0.1549 0.2209 0.1318 1
O O7 8 0.1694 0.1259 0.8411 1
O O8 8 0.1761 0.1328 0.4668 1
O O9 8 0.2416 0.0195 0.1239 1
] | 2.787 | 0.084 | 0.5308 | 0.0813 |
MP | B5(H2N)2 | data_[B40H32N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6715]
_cell_length_b [6.8961]
_cell_length_c [11.7132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.5953]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [B5(H2N)2]
_chemical_formula_sum '[B40 H32 N16]'
_cell_volume [1083.8780]
_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
[
B B0 8 0.0067 0.0531 0.6804 1
B B1 8 0.0346 0.3047 0.8996 1
B B2 8 0.0645 0.4095 0.7933 1
B B3 8 0.0858 0.2315 0.7177 1
B B4 8 0.1053 0.1571 0.8727 1
H H5 8 0.0050 0.0954 0.1266 1
H H6 8 0.0709 0.3650 0.0214 1
H H7 8 0.1103 0.4422 0.3321 1
H H8 8 0.1852 0.0948 0.9772 1
N N9 8 0.1555 0.2355 0.6925 1
N N10 8 0.2102 0.2410 0.6735 1
] | 2.884 | 0.495 | 0.5389 | 0.2938 |
MP | TaAlO4 | data_[Ta4Al4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2691]
_cell_length_b [3.8131]
_cell_length_c [6.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaAlO4]
_chemical_formula_sum '[Ta4 Al4 O16]'
_cell_volume [290.4187]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1056 0.0000 0.2331 1
Al Al1 4 0.2007 0.0000 0.8204 1
O O2 4 0.0573 0.0000 0.8639 1
O O3 4 0.1411 0.0000 0.5258 1
O O4 4 0.1417 0.5000 0.2034 1
O O5 4 0.2381 0.5000 0.8583 1
] | 4.066 | 0.011 | 0.6218 | 0.0164 |
MP | CsK2InCl6 | data_[Cs4K8In4Cl24]
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
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5321]
_cell_length_b [11.5321]
_cell_length_c [11.5321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2InCl6]
_chemical_formula_sum '[Cs4 K8 In4 Cl24]'
_cell_volume [1533.6431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
K K1 8 0.2500 0.2500 0.2500 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2204 1
] | 3.782 | 0.122 | 0.604 | 0.108 |
MP | CeTa7O19 | data_[Ce2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2943]
_cell_length_b [6.2943]
_cell_length_c [20.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [CeTa7O19]
_chemical_formula_sum '[Ce2 Ta14 O38]'
_cell_volume [692.5111]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Ta Ta1 12 0.3347 0.0259 0.6560 1
Ta Ta2 2 0.6667 0.3333 0.0000 1
O O3 12 0.0882 0.4212 0.1533 1
O O4 12 0.3841 0.0950 0.5564 1
O O5 6 0.2956 0.0428 0.7500 1
O O6 4 0.0000 0.0000 0.1325 1
O O7 4 0.6667 0.3333 0.1655 1
] | 0.077 | 0.007 | 0.0527 | 0.0115 |
MP | Li5NiOF5 | data_[Li10Ni2O2F10]
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 [Pc]
_cell_length_a [15.2533]
_cell_length_b [3.1708]
_cell_length_c [5.4962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li5NiOF5]
_chemical_formula_sum '[Li10 Ni2 O2 F10]'
_cell_volume [265.8229]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1768 0.2504 0.8327 1
Li Li1 2 0.3381 0.2501 0.1665 1
Li Li2 2 0.5000 0.2499 0.8333 1
Li Li3 2 0.6622 0.2502 0.1666 1
Li Li4 2 0.8251 0.2486 0.8334 1
Ni Ni5 2 0.9916 0.2590 0.1680 1
O O6 2 0.9557 0.2431 0.8340 1
F F7 2 0.1401 0.2496 0.1658 1
F F8 2 0.3006 0.2500 0.8332 1
F F9 2 0.4622 0.2502 0.1664 1
F F10 2 0.6243 0.2499 0.8333 1
F F11 2 0.7864 0.2513 0.1665 1
] | 2.008 | 0.074 | 0.456 | 0.0737 |
MP | Li2MnF4 | data_[Li4Mn2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [4.7437]
_cell_length_b [4.7437]
_cell_length_c [8.7597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li4 Mn2 F8]'
_cell_volume [197.1202]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2073 0.2708 0.6157 1
] | 4.091 | 0.093 | 0.6233 | 0.0879 |
MP | SrGd2Al2O7 | data_[Sr2Gd4Al4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7442]
_cell_length_b [3.7442]
_cell_length_c [19.8580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrGd2Al2O7]
_chemical_formula_sum '[Sr2 Gd4 Al4 O14]'
_cell_volume [278.3885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.5000 1
Gd Gd1 4 0.0000 0.0000 0.3183 1
Al Al2 4 0.0000 0.0000 0.0951 1
O O3 8 0.0000 0.5000 0.1045 1
O O4 4 0.0000 0.0000 0.2038 1
O O5 2 0.0000 0.0000 0.0000 1
] | 0.033 | 0.029 | 0.0272 | 0.0354 |
MP | Na2CoH12(SO7)2 | data_[Na4Co2H24S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
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 [5.9443]
_cell_length_b [12.0844]
_cell_length_c [8.8484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CoH12(SO7)2]
_chemical_formula_sum '[Na4 Co2 H24 S4 O28]'
_cell_volume [620.3668]
_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 0.3346 0.6489 0.6499 1
Co Co1 2 0.0000 0.0000 0.5000 1
H H2 4 0.0220 0.6942 0.8574 1
H H3 4 0.0821 0.1091 0.7747 1
H H4 4 0.0959 0.6265 0.2567 1
H H5 4 0.3315 0.5866 0.2197 1
H H6 4 0.3371 0.0671 0.3850 1
H H7 4 0.3466 0.1477 0.5336 1
S S8 4 0.2829 0.1382 0.0808 1
O O9 4 0.0365 0.1657 0.0810 1
O O10 4 0.0486 0.6198 0.8173 1
O O11 4 0.1756 0.6143 0.1706 1
O O12 4 0.2990 0.0730 0.4885 1
O O13 4 0.3006 0.0970 0.9254 1
O O14 4 0.3689 0.0511 0.2000 1
O O15 4 0.4323 0.2381 0.1207 1
] | 2.127 | 0.042 | 0.4688 | 0.0474 |
MP | K3Li2Nb5O15 | data_[K6Li4Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.8679]
_cell_length_b [12.8679]
_cell_length_c [4.0389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K3Li2Nb5O15]
_chemical_formula_sum '[K6 Li4 Nb10 O30]'
_cell_volume [668.7702]
_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 0.1724 0.6724 0.5000 1
K K1 2 0.0000 0.0000 0.5000 1
Li Li2 4 0.1227 0.3773 0.5000 1
Nb Nb3 8 0.0760 0.2073 0.0000 1
Nb Nb4 2 0.0000 0.5000 0.0000 1
O O5 8 0.0027 0.3456 0.0000 1
O O6 8 0.0684 0.8589 0.0000 1
O O7 8 0.0791 0.2155 0.5000 1
O O8 4 0.2099 0.2901 0.0000 1
O O9 2 0.0000 0.5000 0.5000 1
] | 1.659 | 0.026 | 0.4147 | 0.0325 |
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