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 | Cs2KCeBr6 | data_[Cs8K4Ce4Br24]
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
Ce 1.1200 1.8500 1.0800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1468]
_cell_length_b [12.1468]
_cell_length_c [12.1468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KCeBr6]
_chemical_formula_sum '[Cs8 K4 Ce4 Br24]'
_cell_volume [1792.1833]
_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
Ce Ce2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2390 1
] | 0.314 | 0.0 | 0.1495 | 0.0 |
MP | Na2O | data_[Na8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5951]
_cell_length_b [5.5951]
_cell_length_c [5.5951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2O]
_chemical_formula_sum '[Na8 O4]'
_cell_volume [175.1543]
_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
O O1 4 0.0000 0.0000 0.0000 1
] | 1.874 | 0.0 | 0.4409 | 0.0 |
MP | Ca9(WO3)20 | data_[Ca18W40O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [24.7064]
_cell_length_b [7.5977]
_cell_length_c [17.4929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca9(WO3)20]
_chemical_formula_sum '[Ca18 W40 O120]'
_cell_volume [2329.2873]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0132 0.5000 0.8494 1
Ca Ca1 2 0.0275 0.5000 0.2128 1
Ca Ca2 2 0.1651 0.0000 0.6792 1
Ca Ca3 2 0.1739 0.5000 0.6360 1
Ca Ca4 2 0.2501 0.5000 0.5036 1
Ca Ca5 2 0.3339 0.5000 0.3734 1
Ca Ca6 2 0.3376 0.0000 0.3157 1
Ca Ca7 2 0.4604 0.5000 0.7906 1
Ca Ca8 2 0.4824 0.5000 0.1451 1
W W9 4 0.0009 0.2512 0.5012 1
W W10 4 0.1067 0.2485 0.7981 1
W W11 4 0.1068 0.2456 0.4256 1
W W12 4 0.1815 0.2473 0.2890 1
W W13 4 0.1891 0.2521 0.0834 1
W W14 4 0.3097 0.2515 0.9171 1
W W15 4 0.3182 0.2459 0.7115 1
W W16 4 0.3928 0.2467 0.5735 1
W W17 4 0.3932 0.2479 0.2035 1
W W18 4 0.4999 0.2482 0.9993 1
O O19 4 0.0016 0.2778 0.7331 1
O O20 4 0.0689 0.1934 0.6580 1
O O21 4 0.0749 0.1943 0.1594 1
O O22 4 0.0822 0.3074 0.0070 1
O O23 4 0.0921 0.2022 0.5259 1
O O24 4 0.1405 0.3116 0.3512 1
O O25 4 0.1477 0.3007 0.9364 1
O O26 4 0.2060 0.2072 0.8519 1
O O27 4 0.2126 0.3162 0.5710 1
O O28 4 0.2285 0.2137 0.2311 1
O O29 4 0.2688 0.2169 0.7723 1
O O30 4 0.2823 0.3063 0.4259 1
O O31 4 0.2972 0.1972 0.1551 1
O O32 4 0.3509 0.2958 0.0588 1
O O33 4 0.3590 0.3142 0.6451 1
O O34 4 0.4065 0.2052 0.4707 1
O O35 4 0.4167 0.3016 0.9892 1
O O36 4 0.4311 0.1965 0.8434 1
O O37 4 0.4359 0.1937 0.3481 1
O O38 4 0.4970 0.2834 0.2613 1
O O39 2 0.0042 0.0000 0.9665 1
O O40 2 0.0377 0.5000 0.5460 1
O O41 2 0.0820 0.5000 0.4131 1
O O42 2 0.0983 0.0000 0.8181 1
O O43 2 0.1091 0.5000 0.7762 1
O O44 2 0.1250 0.0000 0.4266 1
O O45 2 0.1681 0.5000 0.2499 1
O O46 2 0.1684 0.0000 0.0546 1
O O47 2 0.1973 0.0000 0.3256 1
O O48 2 0.2182 0.5000 0.1227 1
O O49 2 0.2842 0.5000 0.8793 1
O O50 2 0.2997 0.0000 0.6748 1
O O51 2 0.3306 0.0000 0.9440 1
O O52 2 0.3356 0.5000 0.7512 1
O O53 2 0.3764 0.0000 0.5726 1
O O54 2 0.3878 0.5000 0.2198 1
O O55 2 0.4074 0.0000 0.1864 1
O O56 2 0.4119 0.5000 0.5717 1
O O57 2 0.4659 0.5000 0.4612 1
O O58 2 0.4992 0.0000 0.0393 1
] | 0.363 | 0.044 | 0.1653 | 0.0492 |
MP | Ca3Ti2AlSi3O14F | data_[Ca6Ti4Al2Si6O28F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4642]
_cell_length_b [7.1045]
_cell_length_c [14.9586]
_cell_angle_alpha [83.7367]
_cell_angle_beta [87.2230]
_cell_angle_gamma [75.5721]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3Ti2AlSi3O14F]
_chemical_formula_sum '[Ca6 Ti4 Al2 Si6 O28 F2]'
_cell_volume [558.8967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1067 0.9735 0.2798 1
Ca Ca1 2 0.2271 0.6922 0.0580 1
Ca Ca2 2 0.4473 0.6381 0.6096 1
Ti Ti3 2 0.3328 0.6668 0.8323 1
Ti Ti4 2 0.3341 0.1661 0.8307 1
Al Al5 1 0.0000 0.0000 0.5000 1
Al Al6 1 0.0000 0.5000 0.5000 1
Si Si7 2 0.0882 0.4788 0.2776 1
Si Si8 2 0.2416 0.1897 0.0606 1
Si Si9 2 0.4217 0.1440 0.6007 1
O O10 2 0.0185 0.6803 0.2076 1
O O11 2 0.0385 0.6710 0.9159 1
O O12 2 0.1197 0.5313 0.3802 1
O O13 2 0.1207 0.6532 0.7252 1
O O14 2 0.2092 0.1315 0.9590 1
O O15 2 0.2111 0.0115 0.5982 1
O O16 2 0.2380 0.9382 0.8089 1
O O17 2 0.2891 0.9819 0.4225 1
O O18 2 0.3149 0.9888 0.1307 1
O O19 2 0.3363 0.3524 0.5346 1
O O20 2 0.3692 0.3414 0.2529 1
O O21 2 0.4274 0.3920 0.8543 1
O O22 2 0.4510 0.3216 0.0626 1
O O23 2 0.4527 0.1980 0.7039 1
F F24 2 0.0878 0.7274 0.5239 1
] | 3.011 | 0.012 | 0.5491 | 0.0176 |
MP | Dy2SO2 | data_[Dy2S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8097]
_cell_length_b [3.8097]
_cell_length_c [6.6147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Dy2SO2]
_chemical_formula_sum '[Dy2 S1 O2]'
_cell_volume [83.1408]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.3333 0.6667 0.2824 1
S S1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6295 1
] | 3.008 | 0.0 | 0.5489 | 0.0 |
MP | K3Mg2Cl7 | data_[K6Mg4Cl14]
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 [5.0169]
_cell_length_b [5.0169]
_cell_length_c [25.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K3Mg2Cl7]
_chemical_formula_sum '[K6 Mg4 Cl14]'
_cell_volume [651.3146]
_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 0.3165 1
K K1 2 0.0000 0.0000 0.5000 1
Mg Mg2 4 0.0000 0.0000 0.0981 1
Cl Cl3 8 0.0000 0.5000 0.0958 1
Cl Cl4 4 0.0000 0.0000 0.1942 1
Cl Cl5 2 0.0000 0.0000 0.0000 1
] | 4.597 | 0.003 | 0.6522 | 0.0058 |
MP | KNiH9(CO5)2 | data_[K1Ni1H9C2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3661]
_cell_length_b [6.6742]
_cell_length_c [7.0851]
_cell_angle_alpha [114.7911]
_cell_angle_beta [90.9390]
_cell_angle_gamma [107.3628]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KNiH9(CO5)2]
_chemical_formula_sum '[K1 Ni1 H9 C2 O10]'
_cell_volume [216.9153]
_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
Ni Ni1 1 0.5000 0.5000 0.5000 1
H H2 2 0.0087 0.3383 0.5778 1
H H3 2 0.2061 0.2061 0.5998 1
H H4 2 0.3647 0.7384 0.8675 1
H H5 2 0.4264 0.9103 0.7526 1
H H6 1 0.0000 0.5000 0.0000 1
C C7 2 0.3672 0.6941 0.2050 1
O O8 2 0.1430 0.2708 0.5101 1
O O9 2 0.2010 0.6682 0.0482 1
O O10 2 0.2793 0.5708 0.3044 1
O O11 2 0.3975 0.1594 0.7520 1
O O12 2 0.4697 0.7810 0.7668 1
] | 4.708 | 0.009 | 0.6581 | 0.014 |
MP | Fe3(OF2)2 | data_[Fe12O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.5927]
_cell_length_b [6.6194]
_cell_length_c [9.3763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe12 O8 F16]'
_cell_volume [409.1835]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0030 0.5170 0.8259 1
Fe Fe1 4 0.0314 0.9874 0.3225 1
Fe Fe2 2 0.0000 0.4939 0.5000 1
Fe Fe3 2 0.0000 0.9792 0.0000 1
O O4 4 0.0016 0.7950 0.1720 1
O O5 4 0.1819 0.5030 0.6701 1
F F6 4 0.0036 0.2091 0.1691 1
F F7 4 0.1892 0.5040 0.0034 1
F F8 4 0.2137 0.5039 0.3279 1
F F9 2 0.0000 0.1790 0.5000 1
F F10 2 0.0000 0.8091 0.5000 1
] | 1.389 | 0.123 | 0.378 | 0.1087 |
MP | NaCuF3 | data_[Na4Cu4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4600]
_cell_length_b [5.6338]
_cell_length_c [8.0158]
_cell_angle_alpha [89.2934]
_cell_angle_beta [87.6093]
_cell_angle_gamma [86.3000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaCuF3]
_chemical_formula_sum '[Na4 Cu4 F12]'
_cell_volume [245.8289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0260 0.9403 0.2581 1
Na Na1 2 0.4917 0.4454 0.2398 1
Cu Cu2 1 0.0000 0.5000 0.0000 1
Cu Cu3 1 0.0000 0.5000 0.5000 1
Cu Cu4 1 0.5000 0.0000 0.0000 1
Cu Cu5 1 0.5000 0.0000 0.5000 1
F F6 2 0.1062 0.4579 0.7719 1
F F7 2 0.1965 0.1987 0.4528 1
F F8 2 0.2057 0.2079 0.0631 1
F F9 2 0.2767 0.6775 0.4375 1
F F10 2 0.3205 0.7264 0.0537 1
F F11 2 0.3907 0.9581 0.7271 1
] | 0.081 | 0.0 | 0.0548 | 0.0 |
MP | TbCuS2 | data_[Tb4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3792]
_cell_length_b [7.0275]
_cell_length_c [6.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbCuS2]
_chemical_formula_sum '[Tb4 Cu4 S8]'
_cell_volume [300.7534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.3068 0.0480 0.6993 1
Cu Cu1 4 0.0804 0.6614 0.5502 1
S S2 4 0.0918 0.1134 0.2809 1
S S3 4 0.4251 0.7266 0.5023 1
] | 1.183 | 0.0 | 0.3463 | 0.0 |
MP | BaMnP2O7 | data_[Ba2Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5731]
_cell_length_b [7.2612]
_cell_length_c [7.6882]
_cell_angle_alpha [101.5794]
_cell_angle_beta [90.1086]
_cell_angle_gamma [93.8676]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaMnP2O7]
_chemical_formula_sum '[Ba2 Mn2 P4 O14]'
_cell_volume [304.0601]
_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 0.2235 0.7718 0.9326 1
Mn Mn1 2 0.2013 0.6317 0.3945 1
P P2 2 0.2878 0.2704 0.7960 1
P P3 2 0.2931 0.1790 0.4060 1
O O4 2 0.0675 0.3917 0.8087 1
O O5 2 0.1087 0.3320 0.4014 1
O O6 2 0.2332 0.9961 0.2779 1
O O7 2 0.2676 0.1291 0.6039 1
O O8 2 0.2764 0.1488 0.9366 1
O O9 2 0.4484 0.7339 0.6048 1
O O10 2 0.4747 0.6075 0.1950 1
] | 3.444 | 0.009 | 0.5813 | 0.014 |
MP | Sc2CdSe4 | data_[Sc16Cd8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3737]
_cell_length_b [11.3737]
_cell_length_c [11.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Sc2CdSe4]
_chemical_formula_sum '[Sc16 Cd8 Se32]'
_cell_volume [1471.3099]
_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
[
Sc Sc0 16 0.1250 0.1250 0.1250 1
Cd Cd1 8 0.0000 0.0000 0.5000 1
Se Se2 32 0.1147 0.1147 0.8853 1
] | 0.485 | 0.007 | 0.201 | 0.0115 |
MP | TlCu2(AsO4)2 | data_[Tl4Cu8As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3919]
_cell_length_b [11.2113]
_cell_length_c [10.6020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlCu2(AsO4)2]
_chemical_formula_sum '[Tl4 Cu8 As8 O32]'
_cell_volume [752.1037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2694 0.5844 0.0226 1
Cu Cu1 4 0.0571 0.6560 0.6777 1
Cu Cu2 4 0.4105 0.0435 0.1580 1
As As3 4 0.1177 0.6129 0.3765 1
As As4 4 0.3678 0.2077 0.7367 1
O O5 4 0.1015 0.0140 0.1442 1
O O6 4 0.1092 0.7035 0.5059 1
O O7 4 0.1284 0.1318 0.6975 1
O O8 4 0.1320 0.6852 0.2349 1
O O9 4 0.3289 0.5155 0.4025 1
O O10 4 0.3861 0.1949 0.3598 1
O O11 4 0.3970 0.2033 0.1033 1
O O12 4 0.4297 0.6000 0.7561 1
] | 0.004 | 0.057 | 0.0051 | 0.0602 |
MP | MgH14SO11 | data_[Mg4H56S4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.8048]
_cell_length_b [11.9930]
_cell_length_c [12.0813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MgH14SO11]
_chemical_formula_sum '[Mg4 H56 S4 O44]'
_cell_volume [985.9469]
_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 0.0377 0.4193 0.1068 1
H H1 4 0.0180 0.4839 0.3679 1
H H2 4 0.0221 0.6052 0.9725 1
H H3 4 0.0346 0.8632 0.6078 1
H H4 4 0.0385 0.9348 0.0149 1
H H5 4 0.1020 0.2330 0.2252 1
H H6 4 0.1042 0.5964 0.5012 1
H H7 4 0.1309 0.7347 0.2993 1
H H8 4 0.1746 0.7215 0.5308 1
H H9 4 0.1889 0.0775 0.7735 1
H H10 4 0.1958 0.5795 0.7754 1
H H11 4 0.1995 0.6212 0.0554 1
H H12 4 0.2334 0.9176 0.5577 1
H H13 4 0.2409 0.4523 0.7548 1
H H14 4 0.2411 0.9536 0.8148 1
S S15 4 0.0035 0.2792 0.6798 1
O O16 4 0.0018 0.7635 0.3238 1
O O17 4 0.0132 0.1543 0.6784 1
O O18 4 0.0530 0.0014 0.0626 1
O O19 4 0.0722 0.3247 0.5724 1
O O20 4 0.0764 0.5781 0.0430 1
O O21 4 0.1152 0.8714 0.5402 1
O O22 4 0.1330 0.3223 0.7723 1
O O23 4 0.1967 0.4724 0.2532 1
O O24 4 0.2017 0.8161 0.7986 1
O O25 4 0.2065 0.6417 0.5393 1
O O26 4 0.2282 0.9658 0.3247 1
] | 5.197 | 0.011 | 0.6828 | 0.0164 |
MP | P5H5N6(Cl4O)2 | data_[P10H10N12Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9942]
_cell_length_b [11.3088]
_cell_length_c [11.7778]
_cell_angle_alpha [99.5947]
_cell_angle_beta [100.5622]
_cell_angle_gamma [100.6976]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P5H5N6(Cl4O)2]
_chemical_formula_sum '[P10 H10 N12 Cl16 O4]'
_cell_volume [1006.0873]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.0450 0.2390 0.3411 1
P P1 2 0.0701 0.7872 0.9091 1
P P2 2 0.2473 0.6535 0.7725 1
P P3 2 0.3151 0.6767 0.3647 1
P P4 2 0.3882 0.1593 0.6870 1
H H5 2 0.0519 0.9647 0.6447 1
H H6 2 0.0598 0.1300 0.4897 1
H H7 2 0.1598 0.6631 0.5788 1
H H8 2 0.2274 0.4299 0.4395 1
H H9 2 0.3007 0.3053 0.4844 1
N N10 2 0.0234 0.1200 0.3997 1
N N11 2 0.0540 0.1983 0.2059 1
N N12 2 0.1251 0.6872 0.6593 1
N N13 2 0.2009 0.6969 0.8943 1
N N14 2 0.2071 0.3366 0.4333 1
N N15 2 0.4886 0.2518 0.6203 1
Cl Cl16 2 0.0740 0.2682 0.9793 1
Cl Cl17 2 0.1490 0.7889 0.3344 1
Cl Cl18 2 0.2125 0.9531 0.0016 1
Cl Cl19 2 0.2327 0.4721 0.7398 1
Cl Cl20 2 0.2431 0.5467 0.2115 1
Cl Cl21 2 0.4656 0.2214 0.8649 1
Cl Cl22 2 0.4692 0.9978 0.6658 1
Cl Cl23 2 0.4988 0.7198 0.7739 1
O O24 2 0.1941 0.1323 0.6513 1
O O25 2 0.2768 0.6151 0.4632 1
] | 3.898 | 0.021 | 0.6114 | 0.0275 |
MP | MnZn2SbO6 | data_[Mn2Zn4Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3207]
_cell_length_b [7.6683]
_cell_length_c [5.3675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MnZn2SbO6]
_chemical_formula_sum '[Mn2 Zn4 Sb2 O12]'
_cell_volume [218.5037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Zn Zn1 2 0.0140 0.2500 0.0410 1
Zn Zn2 2 0.4470 0.7500 0.4786 1
Sb Sb3 2 0.5000 0.0000 0.0000 1
O O4 4 0.1922 0.5706 0.1556 1
O O5 4 0.3225 0.0634 0.6696 1
O O6 2 0.0816 0.7500 0.6009 1
O O7 2 0.4105 0.2500 0.1286 1
] | 1.115 | 0.085 | 0.335 | 0.082 |
MP | Er2Pt2O7 | data_[Er16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2367]
_cell_length_b [10.2367]
_cell_length_c [10.2367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Er2Pt2O7]
_chemical_formula_sum '[Er16 Pt16 O56]'
_cell_volume [1072.7122]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 16 0.1250 0.1250 0.1250 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2824 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.413 | 0.0 | 0.3814 | 0.0 |
MP | AgH8O5 | data_[Ag4H32O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3119]
_cell_length_b [6.4480]
_cell_length_c [13.0158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgH8O5]
_chemical_formula_sum '[Ag4 H32 O20]'
_cell_volume [529.7357]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0050 0.7492 0.5003 1
H H1 4 0.0419 0.7020 0.8110 1
H H2 4 0.2012 0.5305 0.7657 1
H H3 4 0.2206 0.0626 0.3405 1
H H4 4 0.2308 0.3644 0.6038 1
H H5 4 0.2318 0.8382 0.2930 1
H H6 4 0.2416 0.5650 0.9369 1
H H7 4 0.2439 0.1254 0.6378 1
H H8 4 0.2446 0.1975 0.1623 1
O O9 4 0.1962 0.6650 0.8008 1
O O10 4 0.2101 0.2700 0.6656 1
O O11 4 0.2368 0.9151 0.3581 1
O O12 4 0.2429 0.1088 0.1006 1
O O13 4 0.2445 0.4896 0.0030 1
] | 0.292 | 0.079 | 0.142 | 0.0775 |
MP | Ba2CaV2CuF14 | data_[Ba8Ca4V8Cu4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
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 [C2/c]
_cell_length_a [14.1349]
_cell_length_b [5.4640]
_cell_length_c [15.1368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaV2CuF14]
_chemical_formula_sum '[Ba8 Ca4 V8 Cu4 F56]'
_cell_volume [1168.6404]
_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 0.1857 0.0772 0.1241 1
Ca Ca1 4 0.0000 0.4218 0.7500 1
V V2 8 0.1221 0.0253 0.3758 1
Cu Cu3 4 0.0000 0.5000 0.0000 1
F F4 8 0.0066 0.0786 0.6548 1
F F5 8 0.0512 0.4351 0.1160 1
F F6 8 0.0844 0.2074 0.4826 1
F F7 8 0.1180 0.2926 0.2881 1
F F8 8 0.1449 0.2568 0.9554 1
F F9 8 0.1605 0.1986 0.7779 1
F F10 8 0.2468 0.3923 0.6015 1
] | 0.144 | 0.0 | 0.0848 | 0.0 |
MP | SrLaCl5 | data_[Sr2La2Cl10]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4548]
_cell_length_b [4.2705]
_cell_length_c [13.1412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrLaCl5]
_chemical_formula_sum '[Sr2 La2 Cl10]'
_cell_volume [417.1952]
_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 0.4580 0.2500 0.6474 1
La La1 2 0.0491 0.7500 0.8394 1
Cl Cl2 2 0.0459 0.2500 0.6861 1
Cl Cl3 2 0.1430 0.7500 0.0657 1
Cl Cl4 2 0.3085 0.7500 0.5235 1
Cl Cl5 2 0.3161 0.2500 0.2601 1
Cl Cl6 2 0.3243 0.2500 0.8787 1
] | 3.36 | 0.075 | 0.5753 | 0.0745 |
MP | BaYCoCuO5 | data_[Ba2Y2Co2Cu2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.5108]
_cell_length_b [5.5108]
_cell_length_c [7.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaYCoCuO5]
_chemical_formula_sum '[Ba2 Y2 Co2 Cu2 O10]'
_cell_volume [231.9579]
_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
Y Y1 2 0.0000 0.0000 0.5000 1
Co Co2 2 0.0000 0.5000 0.7494 1
Cu Cu3 2 0.0000 0.5000 0.2865 1
O O4 8 0.2476 0.2524 0.6867 1
O O5 2 0.0000 0.5000 0.9846 1
] | 0.388 | 0.029 | 0.173 | 0.0354 |
MP | Sc7V9O24 | data_[Sc7V9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3827]
_cell_length_b [8.4080]
_cell_length_c [8.4675]
_cell_angle_alpha [109.7172]
_cell_angle_beta [109.5033]
_cell_angle_gamma [108.8390]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc7V9O24]
_chemical_formula_sum '[Sc7 V9 O24]'
_cell_volume [461.3981]
_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
[
Sc Sc0 1 0.2089 0.7494 0.4615 1
Sc Sc1 1 0.2463 0.5353 0.7856 1
Sc Sc2 1 0.4636 0.7128 0.2502 1
Sc Sc3 1 0.5363 0.2854 0.7506 1
Sc Sc4 1 0.7167 0.7509 0.9630 1
Sc Sc5 1 0.7531 0.9654 0.7137 1
Sc Sc6 1 0.9646 0.2146 0.2506 1
V V7 1 0.0004 0.9989 0.4978 1
V V8 1 0.0388 0.7888 0.7515 1
V V9 1 0.2509 0.0338 0.2821 1
V V10 1 0.2861 0.2481 0.0368 1
V V11 1 0.4988 0.0026 0.0054 1
V V12 1 0.5028 0.4976 0.4977 1
V V13 1 0.7502 0.4659 0.2193 1
V V14 1 0.7849 0.2524 0.5341 1
V V15 1 0.9986 0.5005 0.0001 1
O O16 1 0.0081 0.4641 0.2330 1
O O17 1 0.0451 0.0400 0.7766 1
O O18 1 0.0457 0.2669 0.5370 1
O O19 1 0.2233 0.4491 0.9897 1
O O20 1 0.2308 0.7696 0.2222 1
O O21 1 0.2354 0.2761 0.2639 1
O O22 1 0.2660 0.7676 0.7293 1
O O23 1 0.2667 0.0384 0.5439 1
O O24 1 0.2691 0.9899 0.0432 1
O O25 1 0.4548 0.4907 0.7195 1
O O26 1 0.4654 0.7365 0.5113 1
O O27 1 0.4905 0.2238 0.9600 1
O O28 1 0.5092 0.7761 0.0454 1
O O29 1 0.5325 0.2554 0.4855 1
O O30 1 0.5453 0.5048 0.2738 1
O O31 1 0.7289 0.0115 0.9627 1
O O32 1 0.7301 0.2448 0.2784 1
O O33 1 0.7324 0.9703 0.4554 1
O O34 1 0.7732 0.2353 0.7772 1
O O35 1 0.7734 0.7228 0.7312 1
O O36 1 0.7744 0.5449 0.0177 1
O O37 1 0.9434 0.7293 0.4584 1
O O38 1 0.9722 0.9554 0.2252 1
O O39 1 0.9829 0.5341 0.7593 1
] | 1.698 | 0.005 | 0.4196 | 0.0088 |
MP | KIn(PSe3)2 | data_[K4In4P8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7479]
_cell_length_b [6.6189]
_cell_length_c [23.3956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KIn(PSe3)2]
_chemical_formula_sum '[K4 In4 P8 Se24]'
_cell_volume [1178.3498]
_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 0.3264 0.5127 0.2814 1
In In1 4 0.0913 0.2487 0.5461 1
P P2 4 0.0955 0.7439 0.6324 1
P P3 4 0.3411 0.7481 0.0917 1
Se Se4 4 0.0349 0.0664 0.6468 1
Se Se5 4 0.1120 0.0845 0.9331 1
Se Se6 4 0.1431 0.5728 0.7126 1
Se Se7 4 0.2518 0.5883 0.0051 1
Se Se8 4 0.4130 0.0683 0.0799 1
Se Se9 4 0.4538 0.0823 0.3531 1
] | 1.351 | 0.0 | 0.3724 | 0.0 |
MP | Te2P2O9 | data_[Te8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.4316]
_cell_length_b [13.8732]
_cell_length_c [9.7170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Te2P2O9]
_chemical_formula_sum '[Te8 P8 O36]'
_cell_volume [712.3680]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1588 0.2102 0.9357 1
Te Te1 4 0.4279 0.9690 0.6971 1
P P2 4 0.4014 0.4032 0.1405 1
P P3 4 0.4622 0.3169 0.7327 1
O O4 4 0.0966 0.0361 0.5829 1
O O5 4 0.1325 0.4460 0.0810 1
O O6 4 0.2325 0.1409 0.2895 1
O O7 4 0.2600 0.3834 0.7740 1
O O8 4 0.3795 0.1078 0.0264 1
O O9 4 0.4048 0.7033 0.5921 1
O O10 4 0.4126 0.3089 0.5686 1
O O11 4 0.4444 0.2172 0.8032 1
O O12 4 0.4724 0.4068 0.3053 1
] | 3.478 | 0.0 | 0.5837 | 0.0 |
MP | Rb2Cr4O13 | data_[Rb8Cr16O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.8560]
_cell_length_b [7.7962]
_cell_length_c [9.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Cr4O13]
_chemical_formula_sum '[Rb8 Cr16 O52]'
_cell_volume [1337.3165]
_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 0.0692 0.1653 0.3218 1
Rb Rb1 4 0.4248 0.6411 0.1840 1
Cr Cr2 4 0.0882 0.6846 0.4404 1
Cr Cr3 4 0.2460 0.1887 0.0924 1
Cr Cr4 4 0.2488 0.6383 0.8192 1
Cr Cr5 4 0.4174 0.1862 0.0397 1
O O6 4 0.0164 0.6859 0.9246 1
O O7 4 0.0808 0.5394 0.3194 1
O O8 4 0.0896 0.5955 0.5940 1
O O9 4 0.1724 0.6828 0.9182 1
O O10 4 0.1778 0.1768 0.5794 1
O O11 4 0.2377 0.0746 0.2517 1
O O12 4 0.2409 0.0573 0.9643 1
O O13 4 0.2550 0.7286 0.1932 1
O O14 4 0.3256 0.6475 0.9114 1
O O15 4 0.3304 0.2012 0.5878 1
O O16 4 0.4129 0.1488 0.8733 1
O O17 4 0.4231 0.0080 0.1273 1
O O18 4 0.4887 0.1895 0.5781 1
] | 1.767 | 0.033 | 0.4281 | 0.0392 |
MP | Bi2S3 | data_[Bi8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7353]
_cell_length_b [4.0214]
_cell_length_c [11.1705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi2S3]
_chemical_formula_sum '[Bi8 S12]'
_cell_volume [527.1660]
_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 0.0176 0.2500 0.1736 1
Bi Bi1 4 0.1562 0.7500 0.4678 1
S S2 4 0.0476 0.2500 0.6296 1
S S3 4 0.1216 0.7500 0.0547 1
S S4 4 0.2108 0.2500 0.3092 1
] | 1.362 | 0.0 | 0.374 | 0.0 |
MP | Ba6YI15 | data_[Ba24Y4I60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.8850]
_cell_length_b [13.3055]
_cell_length_c [26.4389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6YI15]
_chemical_formula_sum '[Ba24 Y4 I60]'
_cell_volume [5718.6225]
_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 0.0976 0.1199 0.5907 1
Ba Ba1 4 0.1025 0.6315 0.5861 1
Ba Ba2 4 0.1212 0.6224 0.3821 1
Ba Ba3 4 0.1294 0.1268 0.3853 1
Ba Ba4 4 0.4248 0.1245 0.5328 1
Ba Ba5 4 0.4446 0.6252 0.5493 1
Y Y6 4 0.3680 0.6260 0.2833 1
I I7 4 0.0102 0.6261 0.2466 1
I I8 4 0.0321 0.6252 0.0567 1
I I9 4 0.0370 0.1238 0.0634 1
I I10 4 0.0673 0.1250 0.8842 1
I I11 4 0.0776 0.6261 0.8858 1
I I12 4 0.2317 0.1317 0.5298 1
I I13 4 0.2393 0.6162 0.5251 1
I I14 4 0.2613 0.0340 0.7063 1
I I15 4 0.2721 0.7202 0.6975 1
I I16 4 0.3123 0.6195 0.3730 1
I I17 4 0.3204 0.1342 0.3905 1
I I18 4 0.4041 0.6323 0.9974 1
I I19 4 0.4117 0.1177 0.0035 1
I I20 4 0.4925 0.7112 0.8293 1
I I21 4 0.4977 0.0334 0.8190 1
] | 3.193 | 0.09 | 0.5631 | 0.0857 |
MP | Pr2Se3 | data_[Pr32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.0091]
_cell_length_b [9.0091]
_cell_length_c [26.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pr2Se3]
_chemical_formula_sum '[Pr32 Se48]'
_cell_volume [2191.1815]
_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
[
Pr Pr0 16 0.1339 0.7426 0.9601 1
Pr Pr1 8 0.0000 0.0000 0.1667 1
Pr Pr2 8 0.1197 0.7500 0.6250 1
Se Se3 16 0.0730 0.6741 0.1828 1
Se Se4 16 0.0739 0.8206 0.3965 1
Se Se5 16 0.0806 0.6715 0.5159 1
] | 1.475 | 0.0 | 0.3902 | 0.0 |
MP | Zr2PdPt | data_[Zr4Pd2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0094]
_cell_length_b [11.1912]
_cell_length_c [15.8450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2PdPt]
_chemical_formula_sum '[Zr4 Pd2 Pt2]'
_cell_volume [1774.9209]
_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
[
Zr Zr0 4 0.2467 0.5000 0.5000 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 0.048 | 3.294 | 0.0365 | 0.823 |
MP | LiSnPCO7 | data_[Li2Sn2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2344]
_cell_length_b [6.5483]
_cell_length_c [8.9568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiSnPCO7]
_chemical_formula_sum '[Li2 Sn2 P2 C2 O14]'
_cell_volume [306.2790]
_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 0.2348 0.4688 0.8384 1
Sn Sn1 2 0.2111 0.7483 0.3424 1
P P2 2 0.2693 0.2510 0.4285 1
C C3 2 0.2728 0.7598 0.0617 1
O O4 2 0.0430 0.7623 0.1188 1
O O5 2 0.1518 0.2593 0.5833 1
O O6 2 0.1705 0.0644 0.3375 1
O O7 2 0.1974 0.4372 0.3298 1
O O8 2 0.3094 0.7299 0.9283 1
O O9 2 0.4338 0.7379 0.5388 1
O O10 2 0.4639 0.7833 0.1694 1
] | 3.175 | 0.049 | 0.5617 | 0.0535 |
MP | LiAgPb2 | data_[Li2Ag2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.0953]
_cell_length_b [12.2483]
_cell_length_c [17.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiAgPb2]
_chemical_formula_sum '[Li2 Ag2 Pb4]'
_cell_volume [2352.4857]
_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 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Pb Pb2 4 0.2423 0.5000 0.5000 1
] | 0.143 | 1.374 | 0.0844 | 0.542 |
MP | Ti3TlSi2P6O25 | data_[Ti6Tl2Si4P12O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.3511]
_cell_length_b [8.3511]
_cell_length_c [17.3904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Ti3TlSi2P6O25]
_chemical_formula_sum '[Ti6 Tl2 Si4 P12 O50]'
_cell_volume [1050.3443]
_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 0.3333 0.6667 0.0235 1
Ti Ti1 2 0.3333 0.6667 0.7500 1
Tl Tl2 2 0.3333 0.6667 0.2500 1
Si Si3 4 0.0000 0.0000 0.0919 1
P P4 12 0.0503 0.3825 0.8904 1
O O5 12 0.0291 0.1958 0.3750 1
O O6 12 0.1180 0.5220 0.4080 1
O O7 12 0.1361 0.4754 0.8140 1
O O8 12 0.1890 0.4445 0.9568 1
O O9 2 0.0000 0.0000 0.0000 1
] | 0.018 | 0.001 | 0.0168 | 0.0024 |
MP | SnP4O11 | data_[Sn4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9562]
_cell_length_b [23.1969]
_cell_length_c [7.9419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnP4O11]
_chemical_formula_sum '[Sn4 P16 O44]'
_cell_volume [1046.6553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0062 0.1132 0.8744 1
P P1 4 0.3277 0.0733 0.3351 1
P P2 4 0.3462 0.6794 0.0640 1
P P3 4 0.4048 0.7008 0.4573 1
P P4 4 0.4106 0.0302 0.7022 1
O O5 4 0.1174 0.0753 0.1788 1
O O6 4 0.1281 0.6572 0.9378 1
O O7 4 0.2018 0.6886 0.5253 1
O O8 4 0.2421 0.0347 0.8066 1
O O9 4 0.2593 0.0473 0.4967 1
O O10 4 0.3015 0.6995 0.2404 1
O O11 4 0.3566 0.5593 0.7563 1
O O12 4 0.3693 0.1687 0.9900 1
O O13 4 0.4338 0.1362 0.3881 1
O O14 4 0.4476 0.5398 0.1799 1
O O15 4 0.4711 0.7306 0.9945 1
] | 4.125 | 0.013 | 0.6253 | 0.0188 |
MP | Na3SrPCO7 | data_[Na6Sr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2435]
_cell_length_b [7.3176]
_cell_length_c [9.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SrPCO7]
_chemical_formula_sum '[Na6 Sr2 P2 C2 O14]'
_cell_volume [361.1730]
_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 0.2380 0.5122 0.7504 1
Na Na1 2 0.2411 0.2500 0.0828 1
Sr Sr2 2 0.2392 0.7500 0.3689 1
P P3 2 0.2994 0.2500 0.3997 1
C C4 2 0.2667 0.7500 0.0519 1
O O5 4 0.1901 0.0792 0.3217 1
O O6 2 0.0432 0.7500 0.1119 1
O O7 2 0.2362 0.2500 0.5630 1
O O8 2 0.2832 0.7500 0.9139 1
O O9 2 0.4043 0.7500 0.6114 1
O O10 2 0.4749 0.7500 0.1292 1
] | 4.242 | 0.01 | 0.6322 | 0.0152 |
MP | Pd(CN)2 | data_[Pd8C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.2041]
_cell_length_b [7.3098]
_cell_length_c [16.1481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Pd(CN)2]
_chemical_formula_sum '[Pd8 C16 N16]'
_cell_volume [850.3616]
_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
[
Pd Pd0 8 0.0000 0.1315 0.8765 1
C C1 16 0.1862 0.1771 0.3764 1
N N2 16 0.2001 0.0635 0.1236 1
] | 3.04 | 0.219 | 0.5514 | 0.1667 |
MP | Li2P5WO15 | data_[Li8P20W4O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.6173]
_cell_length_b [11.4459]
_cell_length_c [13.9249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4212]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2P5WO15]
_chemical_formula_sum '[Li8 P20 W4 O60]'
_cell_volume [1185.6533]
_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 0.0070 0.2407 0.7950 1
Li Li1 4 0.3308 0.1301 0.9343 1
P P2 4 0.1444 0.4334 0.9426 1
P P3 4 0.1515 0.1975 0.4721 1
P P4 4 0.2169 0.3960 0.1640 1
P P5 4 0.3323 0.1050 0.6720 1
P P6 4 0.4495 0.3749 0.4701 1
W W7 4 0.0546 0.1273 0.2244 1
O O8 4 0.0266 0.4523 0.1723 1
O O9 4 0.0317 0.2792 0.5099 1
O O10 4 0.0552 0.1251 0.0743 1
O O11 4 0.0633 0.1217 0.8953 1
O O12 4 0.0799 0.1276 0.3809 1
O O13 4 0.1704 0.3475 0.8666 1
O O14 4 0.1989 0.3657 0.0510 1
O O15 4 0.2346 0.1034 0.5581 1
O O16 4 0.2383 0.0225 0.7276 1
O O17 4 0.2461 0.2804 0.2215 1
O O18 4 0.3076 0.4754 0.4559 1
O O19 4 0.3315 0.2576 0.4500 1
O O20 4 0.3567 0.4863 0.2001 1
O O21 4 0.3589 0.2280 0.7122 1
O O22 4 0.4707 0.0057 0.4342 1
] | 4.17 | 0.065 | 0.628 | 0.0667 |
MP | Mo2(CN2)3 | data_[Mo12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.1289]
_cell_length_b [5.1289]
_cell_length_c [30.7479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mo2(CN2)3]
_chemical_formula_sum '[Mo12 C18 N36]'
_cell_volume [700.4922]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 12 0.0000 0.0000 0.1666 1
C C1 18 0.0000 0.3345 0.7500 1
N N2 36 0.0058 0.3496 0.0434 1
] | 0.176 | 0.121 | 0.0985 | 0.1073 |
MP | K2U2MoO10 | data_[K8U8Mo4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3968]
_cell_length_b [15.5868]
_cell_length_c [8.4367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2U2MoO10]
_chemical_formula_sum '[K8 U8 Mo4 O40]'
_cell_volume [1068.5018]
_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 0.1751 0.2361 0.9253 1
K K1 4 0.4446 0.0420 0.7263 1
U U2 4 0.1162 0.5712 0.8941 1
U U3 4 0.1339 0.5742 0.4173 1
Mo Mo4 4 0.3782 0.7367 0.2098 1
O O5 4 0.0268 0.5433 0.6317 1
O O6 4 0.0309 0.1537 0.1543 1
O O7 4 0.0405 0.1558 0.6203 1
O O8 4 0.0981 0.5342 0.1452 1
O O9 4 0.2471 0.6682 0.6794 1
O O10 4 0.2846 0.0074 0.4064 1
O O11 4 0.3096 0.5006 0.4900 1
O O12 4 0.3357 0.6658 0.0352 1
O O13 4 0.3444 0.6711 0.3742 1
O O14 4 0.4139 0.2292 0.7414 1
] | 1.737 | 0.003 | 0.4245 | 0.0058 |
MP | Ga2Te4O11 | data_[Ga2Te4O11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2446]
_cell_length_b [6.6615]
_cell_length_c [8.3939]
_cell_angle_alpha [75.4054]
_cell_angle_beta [89.0739]
_cell_angle_gamma [69.8321]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga2Te4O11]
_chemical_formula_sum '[Ga2 Te4 O11]'
_cell_volume [265.5841]
_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
[
Ga Ga0 1 0.6098 0.5749 0.3948 1
Ga Ga1 1 0.8997 0.9747 0.0112 1
Te Te2 1 0.1877 0.4454 0.1976 1
Te Te3 1 0.3220 0.1825 0.7395 1
Te Te4 1 0.6445 0.5995 0.8093 1
Te Te5 1 0.8518 0.0082 0.3945 1
O O6 1 0.0261 0.4428 0.8097 1
O O7 1 0.1712 0.9708 0.8624 1
O O8 1 0.2984 0.6730 0.2437 1
O O9 1 0.5221 0.5404 0.6170 1
O O10 1 0.5518 0.2671 0.4045 1
O O11 1 0.5577 0.1818 0.9104 1
O O12 1 0.6274 0.8672 0.3357 1
O O13 1 0.6476 0.8888 0.6995 1
O O14 1 0.8836 0.6895 0.0568 1
O O15 1 0.9149 0.1277 0.1688 1
O O16 1 0.9806 0.4007 0.3846 1
] | 3.512 | 0.008 | 0.586 | 0.0128 |
MP | H4CSN2Cl | data_[H64C16S16N32Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0382]
_cell_length_b [10.6589]
_cell_length_c [19.8189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H4CSN2Cl]
_chemical_formula_sum '[H64 C16 S16 N32 Cl16]'
_cell_volume [1909.2880]
_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
[
H H0 8 0.0492 0.1366 0.5978 1
H H1 8 0.0558 0.2069 0.5179 1
H H2 8 0.1058 0.6780 0.7345 1
H H3 8 0.1106 0.6209 0.6500 1
H H4 8 0.1365 0.5393 0.2986 1
H H5 8 0.1737 0.5034 0.4489 1
H H6 8 0.2191 0.1441 0.4372 1
H H7 8 0.2278 0.1063 0.8145 1
C C8 8 0.1928 0.0583 0.5274 1
C C9 8 0.2435 0.0415 0.7183 1
S S10 8 0.1477 0.5634 0.1631 1
S S11 8 0.2311 0.0657 0.0768 1
N N12 8 0.0878 0.1340 0.5491 1
N N13 8 0.1534 0.6199 0.6980 1
N N14 8 0.1948 0.0383 0.7811 1
N N15 8 0.2480 0.5696 0.4666 1
Cl Cl16 8 0.0466 0.7207 0.3217 1
Cl Cl17 8 0.0679 0.1783 0.9249 1
] | 3.637 | 0.049 | 0.5945 | 0.0535 |
MP | Ag2GePbS4 | data_[Ag8Ge4Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [10.2835]
_cell_length_b [10.5164]
_cell_length_c [6.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Ag2GePbS4]
_chemical_formula_sum '[Ag8 Ge4 Pb4 S16]'
_cell_volume [748.5119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0997 0.3833 0.9732 1
Ge Ge1 4 0.2500 0.2006 0.5252 1
Pb Pb2 4 0.0000 0.0000 0.9861 1
S S3 8 0.0687 0.1980 0.7091 1
S S4 4 0.2500 0.0388 0.3127 1
S S5 4 0.2500 0.3822 0.3563 1
] | 1.37 | 0.0 | 0.3752 | 0.0 |
MP | Hg | data_[Hg6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1415]
_cell_length_b [3.6327]
_cell_length_c [8.8099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg6]'
_cell_volume [188.4135]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2352 0.0000 0.6637 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
] | 0.097 | 0.006 | 0.0629 | 0.0101 |
MP | CaHo2(GeO3)4 | data_[Ca4Ho8Ge16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [14.2587]
_cell_length_b [14.2921]
_cell_length_c [5.0955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CaHo2(GeO3)4]
_chemical_formula_sum '[Ca4 Ho8 Ge16 O48]'
_cell_volume [1038.4003]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.5000 1
Ho Ho1 4 0.2500 0.0000 0.5000 1
Ho Ho2 4 0.2500 0.2500 0.5000 1
Ge Ge3 16 0.1145 0.1351 0.9972 1
O O4 16 0.1229 0.0542 0.7464 1
O O5 16 0.1932 0.1346 0.2601 1
O O6 8 0.0000 0.1297 0.1520 1
O O7 8 0.1263 0.2500 0.8342 1
] | 3.19 | 0.019 | 0.5629 | 0.0254 |
MP | LaTaO4 | data_[La8Ta8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.5693]
_cell_length_b [8.0035]
_cell_length_c [11.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LaTaO4]
_chemical_formula_sum '[La8 Ta8 O32]'
_cell_volume [679.4981]
_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
[
La La0 8 0.2463 0.1259 0.9748 1
Ta Ta1 8 0.0039 0.6205 0.2487 1
O O2 8 0.0004 0.1222 0.7515 1
O O3 8 0.0663 0.1258 0.4211 1
O O4 8 0.0752 0.6258 0.4197 1
O O5 8 0.2464 0.1329 0.1915 1
] | 2.703 | 0.022 | 0.5237 | 0.0285 |
MP | Gd2S3 | data_[Gd8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4311]
_cell_length_b [3.9323]
_cell_length_c [15.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd2S3]
_chemical_formula_sum '[Gd8 S12]'
_cell_volume [445.5792]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1274 0.2500 0.7920 1
Gd Gd1 4 0.2331 0.7500 0.5406 1
S S2 4 0.0104 0.2500 0.6067 1
S S3 4 0.1207 0.7500 0.9304 1
S S4 4 0.1600 0.2500 0.2189 1
] | 0.527 | 0.0 | 0.2122 | 0.0 |
MP | Li3MgNi3O8 | data_[Li3Mg1Ni3O8]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.9036]
_cell_length_b [5.7817]
_cell_length_c [5.1087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Li3MgNi3O8]
_chemical_formula_sum '[Li3 Mg1 Ni3 O8]'
_cell_volume [137.9735]
_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 0.2697 0.0000 1
Li Li1 1 0.5000 0.5076 0.0000 1
Li Li2 1 0.5000 0.9721 0.0000 1
Mg Mg3 1 0.5000 0.2505 0.5000 1
Ni Ni4 1 0.0000 0.5042 0.5000 1
Ni Ni5 1 0.0000 0.9983 0.5000 1
Ni Ni6 1 0.5000 0.7469 0.5000 1
O O7 2 0.2101 0.2648 0.7226 1
O O8 2 0.2414 0.7431 0.7036 1
O O9 2 0.2580 0.5102 0.2950 1
O O10 2 0.2636 0.9812 0.2964 1
] | 0.256 | 0.063 | 0.1293 | 0.0651 |
MP | Zr5Ti7O24 | data_[Zr10Ti14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4122]
_cell_length_b [14.5474]
_cell_length_c [11.4975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Zr5Ti7O24]
_chemical_formula_sum '[Zr10 Ti14 O48]'
_cell_volume [798.0823]
_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
[
Zr Zr0 2 0.1375 0.2516 0.8746 1
Zr Zr1 2 0.2095 0.0804 0.4076 1
Zr Zr2 2 0.3603 0.2555 0.6283 1
Zr Zr3 2 0.6442 0.2543 0.3780 1
Zr Zr4 2 0.8594 0.2527 0.1242 1
Ti Ti5 2 0.1559 0.4196 0.3407 1
Ti Ti6 2 0.2749 0.4192 0.0908 1
Ti Ti7 2 0.3496 0.0840 0.1579 1
Ti Ti8 2 0.6577 0.4203 0.8414 1
Ti Ti9 2 0.7193 0.0843 0.9055 1
Ti Ti10 2 0.7728 0.4215 0.5914 1
Ti Ti11 2 0.8481 0.0843 0.6556 1
O O12 2 0.0450 0.4881 0.1748 1
O O13 2 0.0452 0.1797 0.4727 1
O O14 2 0.0525 0.4888 0.9247 1
O O15 2 0.0870 0.1628 0.0131 1
O O16 2 0.1332 0.1720 0.7194 1
O O17 2 0.1988 0.1675 0.2601 1
O O18 2 0.3079 0.3399 0.2357 1
O O19 2 0.3703 0.3337 0.7862 1
O O20 2 0.4147 0.3388 0.4846 1
O O21 2 0.4453 0.3313 0.0348 1
O O22 2 0.4503 0.0093 0.3203 1
O O23 2 0.4654 0.0074 0.5806 1
O O24 2 0.5446 0.4894 0.6755 1
O O25 2 0.5515 0.4900 0.4253 1
O O26 2 0.5566 0.1710 0.9681 1
O O27 2 0.5870 0.1665 0.5169 1
O O28 2 0.6430 0.1684 0.2215 1
O O29 2 0.6897 0.1685 0.7644 1
O O30 2 0.8046 0.3395 0.7354 1
O O31 2 0.8707 0.3324 0.2832 1
O O32 2 0.9143 0.3378 0.9852 1
O O33 2 0.9362 0.0225 0.8180 1
O O34 2 0.9466 0.3369 0.5348 1
O O35 2 0.9501 0.0074 0.0685 1
] | 3.078 | 0.034 | 0.5543 | 0.0402 |
MP | KTa3(TeO6)2 | data_[K4Ta12Te8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [3.9856]
_cell_length_b [15.1789]
_cell_length_c [17.6552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KTa3(TeO6)2]
_chemical_formula_sum '[K4 Ta12 Te8 O48]'
_cell_volume [1068.0854]
_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 0.2215 0.0710 0.7500 1
Ta Ta1 8 0.2490 0.6499 0.5695 1
Ta Ta2 4 0.2524 0.7063 0.2500 1
Te Te3 8 0.3799 0.0858 0.0976 1
O O4 8 0.2185 0.1447 0.5674 1
O O5 8 0.2800 0.5668 0.0233 1
O O6 8 0.2860 0.6036 0.1737 1
O O7 8 0.2873 0.7075 0.6682 1
O O8 8 0.2970 0.5315 0.6297 1
O O9 4 0.2172 0.1976 0.2500 1
O O10 4 0.2910 0.7500 0.0000 1
] | 2.943 | 0.0 | 0.5437 | 0.0 |
MP | LiHoF2 | data_[Li8Ho8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.3676]
_cell_length_b [6.3676]
_cell_length_c [12.8815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiHoF2]
_chemical_formula_sum '[Li8 Ho8 F16]'
_cell_volume [522.3028]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2500 0.1250 1
Ho Ho1 8 0.0000 0.2500 0.6250 1
F F2 16 0.0000 0.2414 0.4432 1
] | 0.102 | 0.5 | 0.0654 | 0.2957 |
MP | Cs3SbO4 | data_[Cs12Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1537]
_cell_length_b [9.4630]
_cell_length_c [6.9641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3SbO4]
_chemical_formula_sum '[Cs12 Sb4 O16]'
_cell_volume [866.8506]
_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 0.1441 0.5069 0.2973 1
Cs Cs1 4 0.0819 0.7500 0.8449 1
Sb Sb2 4 0.1142 0.2500 0.7219 1
O O3 8 0.1122 0.0825 0.8763 1
O O4 4 0.0009 0.7500 0.4493 1
O O5 4 0.2354 0.2500 0.5678 1
] | 2.752 | 0.0 | 0.5279 | 0.0 |
MP | NpH16C4N8ClO6 | data_[Np4H64C16N32Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6438]
_cell_length_b [12.2284]
_cell_length_c [11.7959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NpH16C4N8ClO6]
_chemical_formula_sum '[Np4 H64 C16 N32 Cl4 O24]'
_cell_volume [1516.4460]
_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
[
Np Np0 4 0.0000 0.2203 0.7500 1
H H1 8 0.0714 0.4191 0.1065 1
H H2 8 0.0806 0.0931 0.0071 1
H H3 8 0.1137 0.3487 0.9871 1
H H4 8 0.1303 0.4138 0.3580 1
H H5 8 0.1716 0.0084 0.8354 1
H H6 8 0.1868 0.1721 0.1059 1
H H7 8 0.2387 0.1142 0.2942 1
H H8 8 0.2474 0.3321 0.4400 1
C C9 8 0.0718 0.3343 0.4935 1
C C10 8 0.1202 0.0295 0.1677 1
N N11 8 0.0496 0.3659 0.0397 1
N N12 8 0.1356 0.1022 0.0854 1
N N13 8 0.1584 0.3650 0.4276 1
N N14 8 0.1788 0.0496 0.2755 1
Cl Cl15 4 0.0000 0.4568 0.7500 1
O O16 8 0.0526 0.0560 0.6438 1
O O17 8 0.1047 0.2769 0.5837 1
O O18 8 0.1580 0.2201 0.8423 1
] | 0.429 | 0.01 | 0.1852 | 0.0152 |
MP | Ca(PO3)2 | data_[Ca8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1208]
_cell_length_b [7.8357]
_cell_length_c [17.2204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(PO3)2]
_chemical_formula_sum '[Ca8 P16 O48]'
_cell_volume [960.8132]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0158 0.1324 0.8297 1
Ca Ca1 4 0.4743 0.6155 0.6030 1
P P2 4 0.1387 0.2004 0.0377 1
P P3 4 0.2186 0.0113 0.6469 1
P P4 4 0.2668 0.7117 0.4117 1
P P5 4 0.3726 0.5016 0.8060 1
O O6 4 0.0634 0.0712 0.6982 1
O O7 4 0.0826 0.7397 0.4624 1
O O8 4 0.1797 0.0558 0.0931 1
O O9 4 0.1935 0.1813 0.9543 1
O O10 4 0.2209 0.6733 0.1220 1
O O11 4 0.2283 0.1227 0.5681 1
O O12 4 0.2407 0.5887 0.3451 1
O O13 4 0.2941 0.5963 0.8825 1
O O14 4 0.3007 0.5759 0.7314 1
O O15 4 0.3469 0.1859 0.3212 1
O O16 4 0.4105 0.0588 0.6903 1
O O17 4 0.4235 0.6621 0.4667 1
] | 5.496 | 0.0 | 0.6969 | 0.0 |
MP | NaAl11O17 | data_[Na4Al44O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7844]
_cell_length_b [5.6501]
_cell_length_c [22.9321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaAl11O17]
_chemical_formula_sum '[Na4 Al44 O68]'
_cell_volume [1255.1183]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0862 0.0000 0.2586 1
Na Na1 2 0.1399 0.5000 0.7577 1
Al Al2 4 0.0481 0.2489 0.3931 1
Al Al3 4 0.0483 0.2510 0.8925 1
Al Al4 4 0.4518 0.2478 0.1076 1
Al Al5 4 0.4522 0.2522 0.6081 1
Al Al6 2 0.0005 0.0000 0.0002 1
Al Al7 2 0.1754 0.0000 0.5259 1
Al Al8 2 0.1754 0.5000 0.0260 1
Al Al9 2 0.2040 0.5000 0.6067 1
Al Al10 2 0.2041 0.0000 0.1076 1
Al Al11 2 0.2249 0.5000 0.1750 1
Al Al12 2 0.2256 0.0000 0.6751 1
Al Al13 2 0.2748 0.5000 0.3242 1
Al Al14 2 0.2762 0.0000 0.8245 1
Al Al15 2 0.2969 0.0000 0.3931 1
Al Al16 2 0.2977 0.5000 0.8945 1
Al Al17 2 0.3251 0.0000 0.9753 1
Al Al18 2 0.3251 0.5000 0.4754 1
Al Al19 2 0.4998 0.0000 0.5002 1
O O20 4 0.0949 0.2340 0.0502 1
O O21 4 0.0949 0.2660 0.5501 1
O O22 4 0.1990 0.2437 0.3530 1
O O23 4 0.2003 0.2573 0.8529 1
O O24 4 0.2988 0.2532 0.6452 1
O O25 4 0.2989 0.2480 0.1449 1
O O26 4 0.4045 0.2644 0.9499 1
O O27 4 0.4045 0.2361 0.4497 1
O O28 2 0.0470 0.5000 0.1449 1
O O29 2 0.0477 0.0000 0.6447 1
O O30 2 0.0481 0.0000 0.1446 1
O O31 2 0.0492 0.5000 0.6445 1
O O32 2 0.1407 0.0000 0.9494 1
O O33 2 0.1407 0.5000 0.4497 1
O O34 2 0.1483 0.0000 0.4447 1
O O35 2 0.1486 0.5000 0.9448 1
O O36 2 0.2455 0.0000 0.7498 1
O O37 2 0.2499 0.5000 0.2496 1
O O38 2 0.3518 0.0000 0.0554 1
O O39 2 0.3518 0.5000 0.5554 1
O O40 2 0.3607 0.0000 0.5505 1
O O41 2 0.3608 0.5000 0.0503 1
O O42 2 0.4522 0.5000 0.8582 1
O O43 2 0.4529 0.0000 0.3583 1
O O44 2 0.4550 0.0000 0.8539 1
O O45 2 0.4552 0.5000 0.3530 1
] | 4.411 | 0.004 | 0.6419 | 0.0073 |
MP | Nb2Sn2O7 | data_[Nb16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7606]
_cell_length_b [10.7606]
_cell_length_c [10.7606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Nb2Sn2O7]
_chemical_formula_sum '[Nb16 Sn16 O56]'
_cell_volume [1245.9719]
_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
[
Nb Nb0 16 0.1250 0.1250 0.1250 1
Sn Sn1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.1890 1
O O3 8 0.0000 0.0000 0.5000 1
] | 0.954 | 0.087 | 0.3064 | 0.0835 |
MP | H6C2SN3O2 | data_[H48C16S8N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.0877]
_cell_length_b [7.2338]
_cell_length_c [9.3259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H6C2SN3O2]
_chemical_formula_sum '[H48 C16 S8 N24 O16]'
_cell_volume [1232.0235]
_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
[
H H0 8 0.0723 0.2381 0.2856 1
H H1 8 0.1409 0.3385 0.0585 1
H H2 8 0.1514 0.1756 0.4600 1
H H3 8 0.2111 0.2190 0.1074 1
H H4 8 0.2334 0.4346 0.3157 1
H H5 8 0.2339 0.4868 0.9777 1
C C6 8 0.0082 0.2529 0.6821 1
C C7 8 0.0597 0.2391 0.4910 1
S S8 8 0.0970 0.2294 0.6973 1
N N9 8 0.0133 0.2573 0.0729 1
N N10 8 0.0415 0.2667 0.9645 1
N N11 8 0.1003 0.2352 0.4082 1
O O12 8 0.1953 0.3487 0.1126 1
O O13 8 0.2351 0.0123 0.5789 1
] | 2.298 | 0.127 | 0.4863 | 0.1113 |
MP | SrCu(Si2O5)2 | data_[Sr4Cu4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [7.4454]
_cell_length_b [7.4454]
_cell_length_c [15.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [SrCu(Si2O5)2]
_chemical_formula_sum '[Sr4 Cu4 Si16 O40]'
_cell_volume [883.0066]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
Si Si1 16 0.1802 0.2576 0.6514 1
Cu Cu2 4 0.0000 0.5000 0.4097 1
O O3 16 0.0375 0.2487 0.1314 1
O O4 16 0.1138 0.2640 0.9128 1
O O5 8 0.2153 0.2153 0.7500 1
] | 1.059 | 0.019 | 0.3254 | 0.0254 |
MP | NaY(SeO3)2 | data_[Na4Y4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9651]
_cell_length_b [8.7077]
_cell_length_c [5.4759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaY(SeO3)2]
_chemical_formula_sum '[Na4 Y4 Se8 O24]'
_cell_volume [618.2091]
_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 0.1178 0.4900 0.2924 1
Y Y1 4 0.0864 0.8249 0.7429 1
Se Se2 4 0.0800 0.2335 0.7950 1
Se Se3 4 0.2026 0.0302 0.2483 1
O O4 4 0.0133 0.3484 0.9963 1
O O5 4 0.0162 0.0628 0.8807 1
O O6 4 0.0257 0.2802 0.5188 1
O O7 4 0.1740 0.5973 0.6979 1
O O8 4 0.2019 0.8723 0.0575 1
O O9 4 0.2152 0.9510 0.5383 1
] | 4.226 | 0.0 | 0.6313 | 0.0 |
MP | MgScBO4 | data_[Mg4Sc4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.2624]
_cell_length_b [9.5263]
_cell_length_c [9.5424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [MgScBO4]
_chemical_formula_sum '[Mg4 Sc4 B4 O16]'
_cell_volume [296.5689]
_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 2 0.5000 0.1813 0.6189 1
Mg Mg1 2 0.5000 0.4418 0.0980 1
Sc Sc2 2 0.0000 0.0567 0.9029 1
Sc Sc3 2 0.0000 0.3325 0.3916 1
B B4 2 0.0000 0.3739 0.8261 1
B B5 2 0.5000 0.1281 0.1747 1
O O6 2 0.0000 0.1320 0.4862 1
O O7 2 0.0000 0.2410 0.7631 1
O O8 2 0.0000 0.3898 0.9695 1
O O9 2 0.0000 0.4956 0.7427 1
O O10 2 0.5000 0.0027 0.2527 1
O O11 2 0.5000 0.1150 0.0293 1
O O12 2 0.5000 0.2591 0.2342 1
O O13 2 0.5000 0.3657 0.5101 1
] | 3.392 | 0.01 | 0.5776 | 0.0152 |
MP | K3(PbCl4)2 | data_[K3Pb2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6902]
_cell_length_b [8.9989]
_cell_length_c [9.0192]
_cell_angle_alpha [61.5159]
_cell_angle_beta [61.3617]
_cell_angle_gamma [61.9867]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3(PbCl4)2]
_chemical_formula_sum '[K3 Pb2 Cl8]'
_cell_volume [516.8447]
_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
K K1 1 0.0000 0.5000 0.5000 1
K K2 1 0.5000 0.5000 0.5000 1
Pb Pb3 1 0.0000 0.0000 0.5000 1
Pb Pb4 1 0.5000 0.0000 0.5000 1
Cl Cl5 2 0.2068 0.7834 0.2950 1
Cl Cl6 2 0.2358 0.2009 0.2968 1
Cl Cl7 2 0.2361 0.7918 0.7078 1
Cl Cl8 2 0.2704 0.2324 0.7087 1
] | 0.077 | 0.036 | 0.0527 | 0.042 |
MP | BaLaTiCrO6 | data_[Ba4La4Ti4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.9648]
_cell_length_b [7.9648]
_cell_length_c [7.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLaTiCrO6]
_chemical_formula_sum '[Ba4 La4 Ti4 Cr4 O24]'
_cell_volume [505.2715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.2500 0.2500 0.7500 1
Cr Cr3 4 0.2500 0.2500 0.2500 1
O O4 24 0.0024 0.2500 0.7500 1
] | 2.252 | 0.054 | 0.4817 | 0.0577 |
MP | Dy2WO6 | data_[Dy16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5948]
_cell_length_b [16.0999]
_cell_length_c [10.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Dy2WO6]
_chemical_formula_sum '[Dy16 W8 O48]'
_cell_volume [960.5237]
_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
[
Dy Dy0 8 0.0456 0.2294 0.8560 1
Dy Dy1 8 0.0987 0.0625 0.6417 1
W W2 8 0.1106 0.1203 0.1217 1
O O3 8 0.0774 0.0206 0.2123 1
O O4 8 0.0932 0.6070 0.5127 1
O O5 8 0.1166 0.5740 0.0434 1
O O6 8 0.1638 0.6711 0.2685 1
O O7 8 0.1755 0.2329 0.0594 1
O O8 8 0.1800 0.6465 0.7700 1
] | 3.21 | 0.002 | 0.5644 | 0.0042 |
MP | Ca4SeN4 | data_[Ca8Se2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3201]
_cell_length_b [6.3541]
_cell_length_c [8.9158]
_cell_angle_alpha [69.6829]
_cell_angle_beta [82.7694]
_cell_angle_gamma [71.0790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4SeN4]
_chemical_formula_sum '[Ca8 Se2 N8]'
_cell_volume [317.5938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0147 0.7633 0.4248 1
Ca Ca1 2 0.2071 0.7051 1.0000 1
Ca Ca2 2 0.4014 0.1763 0.8368 1
Ca Ca3 2 0.4914 0.7094 0.5777 1
Se Se4 2 0.1933 0.2012 0.2041 1
N N5 2 0.1738 0.9829 0.1187 1
N N6 2 0.2446 0.0488 0.4105 1
N N7 2 0.2586 0.4380 0.6027 1
N N8 2 0.4524 0.2711 0.1185 1
] | 1.693 | 0.419 | 0.419 | 0.2629 |
MP | Sr(ZnN)2 | data_[Sr4Zn8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6255]
_cell_length_b [6.6255]
_cell_length_c [7.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sr(ZnN)2]
_chemical_formula_sum '[Sr4 Zn8 N8]'
_cell_volume [329.1576]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.2500 1
Zn Zn1 8 0.1331 0.3669 0.5000 1
N N2 8 0.1654 0.3346 0.0000 1
] | 0.328 | 0.174 | 0.1541 | 0.1408 |
MP | Sc4Ti3O12 | data_[Sc8Ti6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9235]
_cell_length_b [6.0892]
_cell_length_c [12.1585]
_cell_angle_alpha [99.4235]
_cell_angle_beta [99.7303]
_cell_angle_gamma [98.6082]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc4Ti3O12]
_chemical_formula_sum '[Sc8 Ti6 O24]'
_cell_volume [419.2550]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.1350 0.3090 0.5521 1
Sc Sc1 2 0.2986 0.6159 0.3161 1
Sc Sc2 2 0.3054 0.6144 0.8176 1
Sc Sc3 2 0.3851 0.8632 0.0932 1
Ti Ti4 2 0.0107 0.0147 0.7602 1
Ti Ti5 2 0.1541 0.3392 0.0561 1
Ti Ti6 2 0.3962 0.8471 0.5875 1
O O7 2 0.0276 0.8741 0.0897 1
O O8 2 0.0754 0.3135 0.7225 1
O O9 2 0.0845 0.3071 0.2053 1
O O10 2 0.0868 0.9105 0.5953 1
O O11 2 0.1786 0.5754 0.9642 1
O O12 2 0.1850 0.5761 0.4614 1
O O13 2 0.3109 0.9530 0.8038 1
O O14 2 0.3233 0.9708 0.2982 1
O O15 2 0.4033 0.1829 0.0398 1
O O16 2 0.4161 0.5786 0.1593 1
O O17 2 0.4217 0.5924 0.6595 1
O O18 2 0.4308 0.1740 0.5365 1
] | 2.766 | 0.037 | 0.5291 | 0.0429 |
MP | RbSnS4 | data_[Rb16Sn16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.1274]
_cell_length_b [20.1355]
_cell_length_c [14.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [RbSnS4]
_chemical_formula_sum '[Rb16 Sn16 S64]'
_cell_volume [2894.1359]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1396 0.1888 0.0258 1
Rb Rb1 8 0.2272 0.4295 0.9629 1
Sn Sn2 8 0.1749 0.3261 0.2689 1
Sn Sn3 4 0.0000 0.0834 0.7500 1
Sn Sn4 4 0.0000 0.2703 0.7500 1
S S5 8 0.0368 0.3305 0.1287 1
S S6 8 0.0625 0.3603 0.6221 1
S S7 8 0.0643 0.0082 0.1244 1
S S8 8 0.1019 0.1764 0.6458 1
S S9 8 0.1404 0.4378 0.6974 1
S S10 8 0.1561 0.0783 0.2059 1
S S11 8 0.2222 0.0767 0.8390 1
S S12 8 0.2318 0.2769 0.8312 1
] | 1.473 | 0.0 | 0.3899 | 0.0 |
MP | RbTh3F13 | data_[Rb2Th6F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [8.0496]
_cell_length_b [7.1320]
_cell_length_c [8.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [RbTh3F13]
_chemical_formula_sum '[Rb2 Th6 F26]'
_cell_volume [509.2205]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.5000 0.0217 0.8072 1
Th Th1 4 0.2440 0.4777 0.0752 1
Th Th2 2 0.0000 0.0136 0.4524 1
F F3 4 0.1538 0.0491 0.7476 1
F F4 4 0.2231 0.2341 0.4392 1
F F5 4 0.2403 0.1582 0.0267 1
F F6 4 0.3132 0.4323 0.8202 1
F F7 2 0.0000 0.3352 0.2109 1
F F8 2 0.0000 0.3360 0.6077 1
F F9 2 0.0000 0.3650 0.9313 1
F F10 2 0.5000 0.3199 0.1321 1
F F11 2 0.5000 0.3471 0.5619 1
] | 5.811 | 0.087 | 0.711 | 0.0835 |
MP | Gd2Zr2O7 | data_[Gd16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6770]
_cell_length_b [10.6770]
_cell_length_c [10.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Gd2Zr2O7]
_chemical_formula_sum '[Gd16 Zr16 O56]'
_cell_volume [1217.1649]
_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
[
Gd Gd0 16 0.1250 0.1250 0.6250 1
Zr Zr1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2135 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.808 | 0.004 | 0.5326 | 0.0073 |
MP | BaAl2O6 | data_[Ba4Al8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.8637]
_cell_length_b [6.9494]
_cell_length_c [10.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [BaAl2O6]
_chemical_formula_sum '[Ba4 Al8 O24]'
_cell_volume [603.7003]
_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 0.0156 0.5000 1
Al Al1 8 0.0528 0.1889 0.8379 1
O O2 8 0.0188 0.4030 0.1076 1
O O3 8 0.0806 0.9982 0.2347 1
O O4 8 0.1963 0.3850 0.4936 1
] | 0.15 | 0.447 | 0.0875 | 0.2746 |
MP | BaY3F11 | data_[Ba2Y6F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7376]
_cell_length_b [8.2543]
_cell_length_c [8.2868]
_cell_angle_alpha [80.4862]
_cell_angle_beta [65.0775]
_cell_angle_gamma [63.7527]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaY3F11]
_chemical_formula_sum '[Ba2 Y6 F22]'
_cell_volume [430.3431]
_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 0.3110 0.2471 0.6627 1
Y Y1 2 0.1931 0.7499 0.8400 1
Y Y2 2 0.2293 0.7339 0.2874 1
Y Y3 2 0.2710 0.2508 0.2102 1
F F4 2 0.0029 0.9528 0.1691 1
F F5 2 0.0686 0.5988 0.7417 1
F F6 2 0.0965 0.1968 0.5013 1
F F7 2 0.1429 0.6053 0.1099 1
F F8 2 0.1836 0.1908 0.0070 1
F F9 2 0.2371 0.4591 0.3794 1
F F10 2 0.2821 0.7658 0.5319 1
F F11 2 0.3565 0.9502 0.2269 1
F F12 2 0.4275 0.7233 0.9776 1
F F13 2 0.4342 0.4597 0.7672 1
F F14 2 0.4511 0.8771 0.6882 1
] | 7.145 | 0.041 | 0.7635 | 0.0465 |
MP | LiB(H3N)4 | data_[Li4B4H48N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pca2_1]
_cell_length_a [12.0861]
_cell_length_b [6.5816]
_cell_length_c [7.8383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [LiB(H3N)4]
_chemical_formula_sum '[Li4 B4 H48 N16]'
_cell_volume [623.5045]
_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 0.2408 0.4819 0.7655 1
B B1 4 0.0003 0.2052 0.5239 1
H H2 4 0.0011 0.3180 0.6494 1
H H3 4 0.0045 0.6942 0.8916 1
H H4 4 0.0808 0.9092 0.0310 1
H H5 4 0.0839 0.4156 0.9793 1
H H6 4 0.0854 0.0998 0.5229 1
H H7 4 0.0945 0.5412 0.4511 1
H H8 4 0.1054 0.1893 0.8979 1
H H9 4 0.1173 0.7669 0.3686 1
H H10 4 0.1554 0.1521 0.1684 1
H H11 4 0.1555 0.8252 0.6391 1
H H12 4 0.2208 0.7658 0.0650 1
H H13 4 0.2255 0.1922 0.5697 1
N N14 4 0.1450 0.3144 0.9471 1
N N15 4 0.1552 0.6468 0.4271 1
N N16 4 0.2012 0.2595 0.1040 1
N N17 4 0.2015 0.7081 0.5896 1
] | 5.272 | 0.234 | 0.6864 | 0.1749 |
MP | Li2MgSi5O12 | data_[Li16Mg8Si40O96]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.3525]
_cell_length_b [11.3525]
_cell_length_c [11.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Li2MgSi5O12]
_chemical_formula_sum '[Li16 Mg8 Si40 O96]'
_cell_volume [1473.2027]
_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 16 0.1261 0.2500 0.3750 1
Mg Mg1 8 0.0000 0.0000 0.2500 1
Si Si2 16 0.0000 0.2500 0.1250 1
Si Si3 16 0.1259 0.2500 0.8750 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0327 0.2041 0.7729 1
O O6 32 0.0431 0.3995 0.6553 1
O O7 32 0.1466 0.7169 0.6685 1
] | 5.159 | 0.109 | 0.681 | 0.0992 |
MP | CsK2SbCl6 | data_[Cs4K8Sb4Cl24]
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
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7992]
_cell_length_b [11.7992]
_cell_length_c [11.7992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsK2SbCl6]
_chemical_formula_sum '[Cs4 K8 Sb4 Cl24]'
_cell_volume [1642.7162]
_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
Sb Sb2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2255 1
] | 3.165 | 0.14 | 0.561 | 0.1198 |
MP | NaMn3CuH24(SO6)4 | data_[Na6Mn18Cu6H144S24O144]
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
Cu 1.9000 1.3500 0.8200
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 [R3c]
_cell_length_a [12.3203]
_cell_length_b [12.3203]
_cell_length_c [25.3621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaMn3CuH24(SO6)4]
_chemical_formula_sum '[Na6 Mn18 Cu6 H144 S24 O144]'
_cell_volume [3333.9621]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.0035 1
Mn Mn1 18 0.1276 0.7760 0.8441 1
Cu Cu2 6 0.0000 0.0000 0.2721 1
H H3 18 0.0039 0.7679 0.0793 1
H H4 18 0.0047 0.2175 0.4568 1
H H5 18 0.0139 0.5222 0.8843 1
H H6 18 0.0373 0.1516 0.0972 1
H H7 18 0.0457 0.3698 0.9207 1
H H8 18 0.0611 0.2384 0.0478 1
H H9 18 0.1488 0.3709 0.6605 1
H H10 18 0.1975 0.0775 0.4153 1
S S11 18 0.1979 0.0698 0.8043 1
S S12 6 0.0000 0.0000 0.1823 1
O O13 18 0.0032 0.4275 0.3577 1
O O14 18 0.0253 0.2521 0.8283 1
O O15 18 0.0807 0.3491 0.2584 1
O O16 18 0.0862 0.1814 0.0638 1
O O17 18 0.1292 0.0402 0.1587 1
O O18 18 0.1665 0.4425 0.0141 1
O O19 18 0.1727 0.3651 0.4291 1
O O20 18 0.1946 0.1304 0.9540 1
] | 4.202 | 0.052 | 0.6299 | 0.056 |
MP | SrCO3 | data_[Sr3C3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [5.1748]
_cell_length_b [5.1748]
_cell_length_c [9.6425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [SrCO3]
_chemical_formula_sum '[Sr3 C3 O9]'
_cell_volume [223.6172]
_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
[
Sr Sr0 3 0.0000 0.0000 0.5000 1
C C1 3 0.0000 0.0000 0.0000 1
O O2 9 0.0000 0.7482 0.0000 1
] | 4.533 | 0.032 | 0.6487 | 0.0383 |
MP | RbCrH24(SO10)2 | data_[Rb4Cr4H96S8O80]
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
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 [Pa-3]
_cell_length_a [12.4003]
_cell_length_b [12.4003]
_cell_length_c [12.4003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RbCrH24(SO10)2]
_chemical_formula_sum '[Rb4 Cr4 H96 S8 O80]'
_cell_volume [1906.7495]
_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 4 0.0000 0.0000 0.5000 1
H H2 24 0.0042 0.2019 0.7802 1
H H3 24 0.0253 0.5515 0.7899 1
H H4 24 0.0370 0.0796 0.3066 1
H H5 24 0.1188 0.6742 0.7146 1
S S6 8 0.1904 0.1904 0.1904 1
O O7 24 0.0084 0.0119 0.3402 1
O O8 24 0.0465 0.6419 0.7038 1
O O9 24 0.0794 0.1861 0.2363 1
O O10 8 0.2396 0.7396 0.7604 1
] | 4.058 | 0.006 | 0.6213 | 0.0101 |
MP | YMgCrS4 | data_[Y4Mg4Cr4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.5026]
_cell_length_b [7.6516]
_cell_length_c [10.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [YMgCrS4]
_chemical_formula_sum '[Y4 Mg4 Cr4 S16]'
_cell_volume [613.4882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.5000 1
Mg Mg1 4 0.0000 0.2500 0.1237 1
Cr Cr2 4 0.2500 0.2500 0.7500 1
S S3 8 0.0000 0.0345 0.7544 1
S S4 8 0.2500 0.2500 0.5206 1
] | 0.862 | 0.069 | 0.2886 | 0.0698 |
MP | MnClO3 | data_[Mn4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.4346]
_cell_length_b [10.4982]
_cell_length_c [5.2448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MnClO3]
_chemical_formula_sum '[Mn4 Cl4 O12]'
_cell_volume [409.3541]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1741 0.9078 1
Cl Cl1 4 0.0000 0.3643 0.7863 1
O O2 8 0.1752 0.1066 0.8008 1
O O3 4 0.0000 0.1726 0.2103 1
] | 2.043 | 0.362 | 0.4599 | 0.2379 |
MP | ScTl2Mo15S19 | data_[Sc2Tl4Mo30S38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.4822]
_cell_length_b [18.9214]
_cell_length_c [9.5440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScTl2Mo15S19]
_chemical_formula_sum '[Sc2 Tl4 Mo30 S38]'
_cell_volume [1493.7677]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.1632 0.7500 0.1871 1
Tl Tl1 4 0.3342 0.6275 0.6693 1
Mo Mo2 4 0.0133 0.0591 0.1709 1
Mo Mo3 4 0.1556 0.0583 0.9844 1
Mo Mo4 4 0.1738 0.5601 0.1586 1
Mo Mo5 4 0.1801 0.1303 0.6827 1
Mo Mo6 4 0.3172 0.1313 0.4975 1
Mo Mo7 4 0.4988 0.6301 0.1813 1
Mo Mo8 2 0.1590 0.2500 0.5076 1
Mo Mo9 2 0.3445 0.2500 0.8383 1
Mo Mo10 2 0.4846 0.2500 0.6503 1
S S11 4 0.0037 0.1576 0.0037 1
S S12 4 0.0208 0.1397 0.3867 1
S S13 4 0.0304 0.5513 0.3111 1
S S14 4 0.2827 0.5522 0.9708 1
S S15 4 0.3108 0.0506 0.2811 1
S S16 4 0.3336 0.0327 0.6662 1
S S17 4 0.3644 0.1400 0.9797 1
S S18 4 0.3817 0.6409 0.3665 1
S S19 2 0.0446 0.2500 0.6956 1
S S20 2 0.3064 0.2500 0.3567 1
S S21 2 0.3534 0.7500 0.0507 1
] | 0.011 | 0.009 | 0.0114 | 0.014 |
MP | AsSe(ClF2)3 | data_[As4Se4Cl12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8935]
_cell_length_b [9.6116]
_cell_length_c [12.2022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSe(ClF2)3]
_chemical_formula_sum '[As4 Se4 Cl12 F24]'
_cell_volume [915.8911]
_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
[
As As0 4 0.1881 0.2367 0.5719 1
Se Se1 4 0.1868 0.6788 0.1952 1
Cl Cl2 4 0.2153 0.6131 0.7577 1
Cl Cl3 4 0.2839 0.5618 0.3402 1
Cl Cl4 4 0.4022 0.6726 0.1065 1
F F5 4 0.0168 0.7154 0.5021 1
F F6 4 0.1000 0.0707 0.6008 1
F F7 4 0.1220 0.1972 0.1955 1
F F8 4 0.2442 0.1685 0.4472 1
F F9 4 0.2719 0.0990 0.0442 1
F F10 4 0.3872 0.1857 0.6455 1
] | 3.718 | 0.0 | 0.5999 | 0.0 |
MP | Mg2Al2O5 | data_[Mg2Al2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6014]
_cell_length_b [3.6014]
_cell_length_c [7.0101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2Al2O5]
_chemical_formula_sum '[Mg2 Al2 O5]'
_cell_volume [90.9203]
_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
Al Al2 2 0.5000 0.5000 0.2441 1
O O3 4 0.0000 0.5000 0.1964 1
O O4 1 0.5000 0.5000 0.5000 1
] | 1.296 | 0.396 | 0.3641 | 0.253 |
MP | CsCr3O8 | data_[Cs4Cr12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.8668]
_cell_length_b [5.5732]
_cell_length_c [8.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsCr3O8]
_chemical_formula_sum '[Cs4 Cr12 O32]'
_cell_volume [814.3587]
_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 0.2303 0.2500 0.0143 1
Cr Cr1 4 0.0399 0.7500 0.7426 1
Cr Cr2 4 0.0819 0.7500 0.1279 1
Cr Cr3 4 0.1058 0.2500 0.5490 1
O O4 8 0.0312 0.5025 0.1731 1
O O5 8 0.1139 0.0007 0.6603 1
O O6 4 0.0195 0.2500 0.4566 1
O O7 4 0.1034 0.7500 0.9369 1
O O8 4 0.1667 0.7500 0.2173 1
O O9 4 0.1795 0.2500 0.4288 1
] | 1.655 | 0.0 | 0.4142 | 0.0 |
MP | SnO2 | data_[Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3052]
_cell_length_b [3.5715]
_cell_length_c [7.3103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn4 O8]'
_cell_volume [138.5125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2336 0.7500 0.5831 1
O O1 4 0.0296 0.2500 0.6327 1
O O2 4 0.1161 0.7500 0.8857 1
] | 0.438 | 0.286 | 0.1878 | 0.2019 |
MP | SnH3NF3 | data_[Sn8H24N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7247]
_cell_length_b [12.9636]
_cell_length_c [5.8430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SnH3NF3]
_chemical_formula_sum '[Sn8 H24 N8 F24]'
_cell_volume [773.3512]
_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
[
Sn Sn0 8 0.1940 0.1024 0.5210 1
H H1 8 0.0092 0.3362 0.0011 1
H H2 8 0.1096 0.4034 0.8683 1
H H3 8 0.1109 0.2694 0.8693 1
N N4 8 0.0523 0.3372 0.8632 1
F F5 8 0.1349 0.3080 0.4150 1
F F6 8 0.1729 0.1640 0.8474 1
F F7 8 0.1760 0.4975 0.7334 1
] | 3.826 | 0.086 | 0.6069 | 0.0827 |
MP | GdBi2IO4 | data_[Gd1Bi2I1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9740]
_cell_length_b [3.9740]
_cell_length_c [9.7068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GdBi2IO4]
_chemical_formula_sum '[Gd1 Bi2 I1 O4]'
_cell_volume [153.2968]
_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
[
Gd Gd0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2581 1
I I2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1458 1
] | 1.308 | 0.0 | 0.3659 | 0.0 |
MP | Ba(C2N3)2 | data_[Ba4C16N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0938]
_cell_length_b [4.3308]
_cell_length_c [11.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(C2N3)2]
_chemical_formula_sum '[Ba4 C16 N24]'
_cell_volume [807.8736]
_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 0.2141 0.2500 0.3688 1
C C1 4 0.0442 0.2500 0.6313 1
C C2 4 0.0622 0.7500 0.7506 1
C C3 4 0.0650 0.2500 0.1260 1
C C4 4 0.1784 0.2500 0.6618 1
N N5 4 0.0029 0.7500 0.8157 1
N N6 4 0.0305 0.7500 0.3887 1
N N7 4 0.1062 0.7500 0.3762 1
N N8 4 0.1220 0.2500 0.5833 1
N N9 4 0.1256 0.2500 0.0686 1
N N10 4 0.2332 0.2500 0.7315 1
] | 1.009 | 0.565 | 0.3165 | 0.3203 |
MP | TmF3 | data_[Tm2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.6099]
_cell_length_b [3.6099]
_cell_length_c [6.3854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [TmF3]
_chemical_formula_sum '[Tm2 F6]'
_cell_volume [83.2127]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.5000 0.2500 1
F F2 2 0.0000 0.0000 0.5000 1
] | 5.38 | 0.0 | 0.6915 | 0.0 |
MP | Mn2Ni6Te3PbO18 | data_[Mn4Ni12Te6Pb2O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4106]
_cell_length_b [9.4106]
_cell_length_c [8.9309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Mn2Ni6Te3PbO18]
_chemical_formula_sum '[Mn4 Ni12 Te6 Pb2 O36]'
_cell_volume [684.9575]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.3333 0.6667 0.0605 1
Ni Ni1 12 0.0114 0.6513 0.0886 1
Te Te2 6 0.0261 0.6635 0.7500 1
Pb Pb3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0992 0.3042 0.0912 1
O O5 12 0.1293 0.6066 0.5869 1
O O6 6 0.1058 0.2936 0.7500 1
O O7 6 0.1328 0.5805 0.2500 1
] | 1.811 | 0.0 | 0.4335 | 0.0 |
MP | HoCuSe2 | data_[Ho1Cu1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9684]
_cell_length_b [3.9684]
_cell_length_c [6.3344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [HoCuSe2]
_chemical_formula_sum '[Ho1 Cu1 Se2]'
_cell_volume [86.3926]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.0000 0.0000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Se Se2 2 0.3333 0.6667 0.2307 1
] | 0.509 | 0.105 | 0.2075 | 0.0964 |
MP | Ca2TiSiO6 | data_[Ca8Ti4Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4878]
_cell_length_b [7.4878]
_cell_length_c [7.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2TiSiO6]
_chemical_formula_sum '[Ca8 Ti4 Si4 O24]'
_cell_volume [419.8186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.0000 0.0000 0.5000 1
Si Si2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2395 1
] | 2.371 | 0.104 | 0.4934 | 0.0957 |
MP | PrClO | data_[Pr2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
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 [4.1076]
_cell_length_b [4.1076]
_cell_length_c [6.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrClO]
_chemical_formula_sum '[Pr2 Cl2 O2]'
_cell_volume [116.1028]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.0000 0.5000 0.1737 1
Cl Cl1 2 0.0000 0.5000 0.6275 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.703 | 0.0 | 0.6578 | 0.0 |
MP | Nb3AgO8 | data_[Nb12Ag4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.5598]
_cell_length_b [10.4718]
_cell_length_c [7.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Nb3AgO8]
_chemical_formula_sum '[Nb12 Ag4 O32]'
_cell_volume [565.5614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.2423 0.2332 0.5000 1
Nb Nb1 4 0.0000 0.5000 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.2500 1
O O3 16 0.1918 0.3579 0.3002 1
O O4 8 0.0130 0.1660 0.5000 1
O O5 8 0.1080 0.4248 0.0000 1
] | 1.56 | 0.036 | 0.4018 | 0.042 |
MP | Pr5CuSe8 | data_[Pr10Cu2Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.8569]
_cell_length_b [8.8569]
_cell_length_c [9.1452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Pr5CuSe8]
_chemical_formula_sum '[Pr10 Cu2 Se16]'
_cell_volume [717.3946]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1297 0.2519 0.6314 1
Pr Pr1 2 0.0000 0.5000 0.2500 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.0652 0.3043 0.9565 1
Se Se4 8 0.0778 0.1816 0.3166 1
] | 1.012 | 0.069 | 0.317 | 0.0698 |
MP | Na6Zn3P4H6O19 | data_[Na24Zn12P16H24O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [12.0814]
_cell_length_b [12.0814]
_cell_length_c [12.0814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na6Zn3P4H6O19]
_chemical_formula_sum '[Na24 Zn12 P16 H24 O76]'
_cell_volume [1763.4201]
_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 12 0.0060 0.2519 0.6724 1
Na Na1 12 0.0098 0.7404 0.4237 1
Zn Zn2 12 0.0024 0.2425 0.3750 1
P P3 4 0.0183 0.5183 0.9817 1
P P4 4 0.0310 0.4690 0.5310 1
P P5 4 0.2186 0.7814 0.2814 1
P P6 4 0.2312 0.2312 0.2312 1
H H7 12 0.0485 0.3238 0.8840 1
H H8 12 0.0759 0.7952 0.6333 1
O O9 12 0.0019 0.7600 0.6268 1
O O10 12 0.0156 0.9497 0.8490 1
O O11 12 0.0486 0.0715 0.6165 1
O O12 12 0.0944 0.7868 0.2437 1
O O13 12 0.1353 0.1747 0.2991 1
O O14 4 0.0418 0.0418 0.0418 1
O O15 4 0.0542 0.9458 0.4458 1
O O16 4 0.1959 0.6959 0.8041 1
O O17 4 0.2087 0.2913 0.7087 1
] | 3.985 | 0.01 | 0.6168 | 0.0152 |
MP | K3SiTe3 | data_[K12Si4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7907]
_cell_length_b [13.9113]
_cell_length_c [8.9821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3SiTe3]
_chemical_formula_sum '[K12 Si4 Te12]'
_cell_volume [1086.7048]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.3420 0.5000 1
K K1 4 0.2061 0.0000 0.6760 1
K K2 4 0.2500 0.2500 0.0000 1
Si Si3 4 0.1072 0.0000 0.1388 1
Te Te4 8 0.0985 0.1490 0.2977 1
Te Te5 4 0.1399 0.5000 0.8789 1
] | 1.718 | 0.0 | 0.4221 | 0.0 |
MP | CaSiSnO5 | data_[Ca2Si2Sn2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6333]
_cell_length_b [5.6444]
_cell_length_c [7.2642]
_cell_angle_alpha [103.9805]
_cell_angle_beta [103.7611]
_cell_angle_gamma [106.0574]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaSiSnO5]
_chemical_formula_sum '[Ca2 Si2 Sn2 O10]'
_cell_volume [203.5660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1608 0.8371 0.7541 1
Si Si1 2 0.1825 0.8185 0.2506 1
Sn Sn2 1 0.5000 0.5000 0.0000 1
Sn Sn3 1 0.5000 0.5000 0.5000 1
O O4 2 0.1059 0.2418 0.9129 1
O O5 2 0.1768 0.6026 0.3706 1
O O6 2 0.2402 0.1076 0.4114 1
O O7 2 0.3993 0.8243 0.1299 1
O O8 2 0.4111 0.5898 0.7506 1
] | 3.202 | 0.009 | 0.5638 | 0.014 |
MP | TaBe2Os | data_[Ta2Be4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2268]
_cell_length_b [10.5110]
_cell_length_c [14.7127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TaBe2Os]
_chemical_formula_sum '[Ta2 Be4 Os2]'
_cell_volume [1426.8835]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Be Be1 4 0.2312 0.5000 0.5000 1
Os Os2 2 0.0000 0.5000 0.5000 1
] | 0.18 | 4.423 | 0.1001 | 0.9268 |
MP | Sr2Nb2O7 | data_[Sr8Nb8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0016]
_cell_length_b [27.3441]
_cell_length_c [5.8278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2Nb2O7]
_chemical_formula_sum '[Sr8 Nb8 O28]'
_cell_volume [637.6834]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2909 0.5398 1
Sr Sr1 4 0.0000 0.4491 0.9758 1
Nb Nb2 4 0.0000 0.0585 0.9728 1
Nb Nb3 4 0.0000 0.1612 0.5044 1
O O4 4 0.0000 0.0085 0.2174 1
O O5 4 0.0000 0.0922 0.6636 1
O O6 4 0.0000 0.1112 0.1715 1
O O7 4 0.0000 0.1993 0.7670 1
O O8 4 0.0000 0.2145 0.2926 1
O O9 4 0.0000 0.3495 0.9666 1
O O10 4 0.0000 0.4516 0.4387 1
] | 2.684 | 0.0 | 0.522 | 0.0 |
MP | K4Co2O5 | data_[K8Co4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.1023]
_cell_length_b [7.1023]
_cell_length_c [10.4015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [K4Co2O5]
_chemical_formula_sum '[K8 Co4 O10]'
_cell_volume [524.6859]
_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 0.2317 1
K K1 4 0.0000 0.5000 0.2500 1
Co Co2 4 0.1758 0.1758 0.5000 1
O O3 8 0.2419 0.2419 0.3444 1
O O4 2 0.0000 0.0000 0.5000 1
] | 0.857 | 0.144 | 0.2876 | 0.1224 |
MP | CsAl(H2N)4 | data_[Cs2Al2H16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [7.8238]
_cell_length_b [7.8238]
_cell_length_c [5.3253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [CsAl(H2N)4]
_chemical_formula_sum '[Cs2 Al2 H16 N8]'
_cell_volume [325.9663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.7136 1
Al Al1 2 0.0000 0.0000 0.0000 1
H H2 8 0.0556 0.8261 0.4012 1
H H3 8 0.1480 0.7274 0.1618 1
N N4 8 0.0927 0.8392 0.2189 1
] | 2.91 | 0.0 | 0.541 | 0.0 |
MP | Mn5(SiO5)2 | data_[Mn10Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0282]
_cell_length_b [4.8744]
_cell_length_c [10.6899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn5(SiO5)2]
_chemical_formula_sum '[Mn10 Si4 O20]'
_cell_volume [399.2478]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0776 0.5118 0.8949 1
Mn Mn1 4 0.2862 0.5259 0.6643 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
Si Si3 4 0.2927 0.0769 0.8566 1
O O4 4 0.0962 0.7022 0.0562 1
O O5 4 0.1204 0.2368 0.7556 1
O O6 4 0.2785 0.7381 0.8546 1
O O7 4 0.3012 0.2067 0.0013 1
O O8 4 0.4633 0.2107 0.8243 1
] | 0.958 | 0.035 | 0.3071 | 0.0411 |
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