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 | ErSeClO3 | data_[Er4Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3029]
_cell_length_b [6.9610]
_cell_length_c [8.8010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErSeClO3]
_chemical_formula_sum '[Er4 Se4 Cl4 O12]'
_cell_volume [447.4067]
_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
[
Er Er0 4 0.1019 0.2500 0.4604 1
Se Se1 4 0.2099 0.2500 0.8669 1
Cl Cl2 4 0.0630 0.7500 0.8168 1
O O3 8 0.1397 0.5719 0.4325 1
O O4 4 0.2491 0.7500 0.1768 1
] | 4.349 | 0.0 | 0.6384 | 0.0 |
MP | Pr2MnSb3 | data_[Pr2Mn1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.4913]
_cell_length_b [9.4913]
_cell_length_c [41.4160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pr2MnSb3]
_chemical_formula_sum '[Pr2 Mn1 Sb3]'
_cell_volume [3730.9087]
_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
[
Pr Pr0 2 0.5000 0.5000 0.2430 1
Mn Mn1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3089 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.095 | 3.204 | 0.0619 | 0.8134 |
MP | Li20Co21O40 | data_[Li20Co21O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1548]
_cell_length_b [9.9682]
_cell_length_c [10.0185]
_cell_angle_alpha [80.5144]
_cell_angle_beta [66.0057]
_cell_angle_gamma [65.8990]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li20Co21O40]
_chemical_formula_sum '[Li20 Co21 O40]'
_cell_volume [679.1552]
_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 0.0949 0.0992 0.1932 1
Li Li1 1 0.1914 0.1462 0.3798 1
Li Li2 1 0.1949 0.1978 0.9079 1
Li Li3 1 0.1989 0.6990 0.8985 1
Li Li4 1 0.3150 0.2838 0.6577 1
Li Li5 1 0.4048 0.4055 0.8030 1
Li Li6 1 0.4078 0.8904 0.2960 1
Li Li7 1 0.4595 0.4190 0.2487 1
Li Li8 1 0.5021 0.5031 0.9906 1
Li Li9 1 0.5918 0.6004 0.7059 1
Li Li10 1 0.6058 0.6068 0.1980 1
Li Li11 1 0.6104 0.0949 0.7007 1
Li Li12 1 0.6929 0.7037 0.3955 1
Li Li13 1 0.7977 0.8087 0.6040 1
Li Li14 1 0.8027 0.8006 0.0970 1
Li Li15 1 0.8137 0.2952 0.0922 1
Li Li16 1 0.9022 0.8987 0.7999 1
Li Li17 1 0.9201 0.5538 0.5189 1
Li Li18 1 0.9928 0.9962 0.5054 1
Li Li19 1 0.9991 0.9980 0.9977 1
Co Co20 1 0.0985 0.6015 0.7025 1
Co Co21 1 0.1000 0.6021 0.1991 1
Co Co22 1 0.1024 0.0968 0.7016 1
Co Co23 1 0.2009 0.7028 0.3963 1
Co Co24 1 0.2259 0.3492 0.4500 1
Co Co25 1 0.2993 0.8018 0.0988 1
Co Co26 1 0.3015 0.7987 0.5988 1
Co Co27 1 0.3019 0.2991 0.0975 1
Co Co28 1 0.4008 0.8984 0.8000 1
Co Co29 1 0.5005 0.9984 0.4999 1
Co Co30 1 0.5010 0.9993 0.9981 1
Co Co31 1 0.5027 0.5002 0.4967 1
Co Co32 1 0.6015 0.0985 0.1969 1
Co Co33 1 0.6975 0.7003 0.9027 1
Co Co34 1 0.7003 0.2003 0.3976 1
Co Co35 1 0.7020 0.1988 0.8993 1
Co Co36 1 0.7986 0.3004 0.6000 1
Co Co37 1 0.8982 0.4007 0.8046 1
Co Co38 1 0.8997 0.9014 0.2987 1
Co Co39 1 0.9002 0.3998 0.2982 1
Co Co40 1 0.9975 0.5010 0.0030 1
O O41 1 0.0496 0.2935 0.6191 1
O O42 1 0.0542 0.3113 0.1045 1
O O43 1 0.0560 0.7964 0.1133 1
O O44 1 0.0702 0.7948 0.5869 1
O O45 1 0.1291 0.4049 0.8168 1
O O46 1 0.1453 0.4038 0.2839 1
O O47 1 0.1475 0.8896 0.2939 1
O O48 1 0.1674 0.9019 0.7864 1
O O49 1 0.2343 0.4960 0.0144 1
O O50 1 0.2579 0.9941 0.5128 1
O O51 1 0.2632 0.5121 0.4882 1
O O52 1 0.2693 0.9876 0.9944 1
O O53 1 0.3318 0.6156 0.2002 1
O O54 1 0.3516 0.0829 0.6960 1
O O55 1 0.3580 0.6032 0.6833 1
O O56 1 0.3677 0.1026 0.1833 1
O O57 1 0.4351 0.6974 0.4103 1
O O58 1 0.4485 0.7143 0.9058 1
O O59 1 0.4575 0.1955 0.9116 1
O O60 1 0.4728 0.1833 0.3914 1
O O61 1 0.5320 0.8135 0.6034 1
O O62 1 0.5407 0.8061 0.0879 1
O O63 1 0.5494 0.2859 0.0941 1
O O64 1 0.5543 0.3046 0.5821 1
O O65 1 0.6341 0.8952 0.8132 1
O O66 1 0.6520 0.9126 0.3033 1
O O67 1 0.6614 0.3954 0.3088 1
O O68 1 0.6649 0.3899 0.8064 1
O O69 1 0.7306 0.0121 0.0042 1
O O70 1 0.7424 0.0050 0.4857 1
O O71 1 0.7446 0.4979 0.4868 1
O O72 1 0.7624 0.5045 0.9907 1
O O73 1 0.8344 0.0951 0.2102 1
O O74 1 0.8393 0.5972 0.7181 1
O O75 1 0.8577 0.1023 0.7102 1
O O76 1 0.8696 0.5880 0.1974 1
O O77 1 0.9352 0.6918 0.9107 1
O O78 1 0.9355 0.2070 0.3915 1
O O79 1 0.9451 0.2018 0.8879 1
O O80 1 0.9651 0.7074 0.3851 1
] | 0.547 | 0.037 | 0.2174 | 0.0429 |
MP | TbFe3(BO3)4 | data_[Tb3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [9.6208]
_cell_length_b [9.6208]
_cell_length_c [7.6617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [TbFe3(BO3)4]
_chemical_formula_sum '[Tb3 Fe9 B12 O36]'
_cell_volume [614.1599]
_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
[
Tb Tb0 3 0.0000 0.3351 0.6667 1
Fe Fe1 6 0.2125 0.6634 0.9885 1
Fe Fe2 3 0.0000 0.8849 0.6667 1
B B3 6 0.1243 0.6763 0.4855 1
B B4 3 0.0000 0.3318 0.1667 1
B B5 3 0.0000 0.7779 0.1667 1
O O6 6 0.0089 0.5343 0.8517 1
O O7 6 0.1221 0.8172 0.5113 1
O O8 6 0.1447 0.4746 0.1577 1
O O9 6 0.1472 0.7853 0.1482 1
O O10 6 0.2755 0.6945 0.4613 1
O O11 3 0.0000 0.1881 0.1667 1
O O12 3 0.0000 0.9216 0.1667 1
] | 2.332 | 0.013 | 0.4896 | 0.0188 |
MP | Sr2MgGe2O7 | data_[Sr4Mg2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.2642]
_cell_length_b [8.2642]
_cell_length_c [5.3728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Sr2MgGe2O7]
_chemical_formula_sum '[Sr4 Mg2 Ge4 O14]'
_cell_volume [366.9422]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1651 0.3349 0.5081 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1433 0.6433 0.0505 1
O O3 8 0.0824 0.8220 0.2067 1
O O4 4 0.1389 0.6389 0.7262 1
O O5 2 0.0000 0.5000 0.1843 1
] | 3.604 | 0.0 | 0.5923 | 0.0 |
MP | Li3Mn2SnO6 | data_[Li6Mn4Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
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 [6.0858]
_cell_length_b [6.1605]
_cell_length_c [6.9823]
_cell_angle_alpha [77.5064]
_cell_angle_beta [78.2163]
_cell_angle_gamma [89.9641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn2SnO6]
_chemical_formula_sum '[Li6 Mn4 Sn2 O12]'
_cell_volume [249.9316]
_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 0.1753 0.1641 0.8320 1
Li Li1 2 0.1880 0.6662 0.8356 1
Li Li2 1 0.5000 0.0000 0.5000 1
Li Li3 1 0.5000 0.5000 0.5000 1
Mn Mn4 2 0.3447 0.3308 0.1556 1
Mn Mn5 2 0.3477 0.8329 0.1628 1
Sn Sn6 1 0.0000 0.0000 0.5000 1
Sn Sn7 1 0.0000 0.5000 0.5000 1
O O8 2 0.1003 0.0527 0.1892 1
O O9 2 0.1019 0.5990 0.1831 1
O O10 2 0.2301 0.7429 0.5243 1
O O11 2 0.2359 0.2512 0.4987 1
O O12 2 0.4273 0.9402 0.8296 1
O O13 2 0.4296 0.3986 0.8302 1
] | 0.756 | 0.053 | 0.2666 | 0.0569 |
MP | MoSBr | data_[Mo16S16Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0817]
_cell_length_b [10.0817]
_cell_length_c [10.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [MoSBr]
_chemical_formula_sum '[Mo16 S16 Br16]'
_cell_volume [1024.6986]
_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
[
Mo Mo0 16 0.1519 0.1519 0.8481 1
S S1 16 0.1191 0.1191 0.6191 1
Br Br2 16 0.1214 0.1214 0.1214 1
] | 0.795 | 0.017 | 0.2749 | 0.0232 |
MP | Eu3Sn13Ir4 | data_[Eu6Sn26Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [9.8942]
_cell_length_b [9.8942]
_cell_length_c [9.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Eu3Sn13Ir4]
_chemical_formula_sum '[Eu6 Sn26 Ir8]'
_cell_volume [968.5814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 6 0.0000 0.5000 0.2500 1
Sn Sn1 24 0.0000 0.1517 0.3028 1
Sn Sn2 2 0.0000 0.0000 0.0000 1
Ir Ir3 8 0.2500 0.2500 0.2500 1
] | 0.109 | 0.0 | 0.0688 | 0.0 |
MP | KY(PO3)4 | data_[K2Y2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3497]
_cell_length_b [8.4470]
_cell_length_c [7.9623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KY(PO3)4]
_chemical_formula_sum '[K2 Y2 P8 O24]'
_cell_volume [494.1582]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2671 0.5525 0.7170 1
Y Y1 2 0.2382 0.2412 0.2420 1
P P2 2 0.0049 0.0892 0.6182 1
P P3 2 0.0975 0.8224 0.0987 1
P P4 2 0.3868 0.9926 0.6020 1
P P5 2 0.4344 0.6154 0.0921 1
O O6 2 0.0098 0.2027 0.7795 1
O O7 2 0.0192 0.7913 0.9257 1
O O8 2 0.0351 0.1853 0.4626 1
O O9 2 0.0905 0.9852 0.1718 1
O O10 2 0.1604 0.4847 0.3832 1
O O11 2 0.1793 0.9795 0.6607 1
O O12 2 0.3078 0.7702 0.1066 1
O O13 2 0.3214 0.4686 0.0716 1
O O14 2 0.3917 0.0518 0.4250 1
O O15 2 0.4308 0.1451 0.0427 1
O O16 2 0.4651 0.1308 0.7257 1
O O17 2 0.4764 0.8384 0.6464 1
] | 5.339 | 0.012 | 0.6896 | 0.0176 |
MP | Cs2NiF6 | data_[Cs8Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0501]
_cell_length_b [9.0501]
_cell_length_c [9.0501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NiF6]
_chemical_formula_sum '[Cs8 Ni4 F24]'
_cell_volume [741.2451]
_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
Ni Ni1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.1998 1
] | 2.436 | 0.0 | 0.4996 | 0.0 |
MP | Ca21(Zn2Sb9)2 | data_[Ca84Zn16Sb72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5066]
_cell_length_b [16.7408]
_cell_length_c [17.1695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca21(Zn2Sb9)2]
_chemical_formula_sum '[Ca84 Zn16 Sb72]'
_cell_volume [5029.2917]
_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 0.0538 0.3756 0.6178 1
Ca Ca1 8 0.0722 0.3305 0.8431 1
Ca Ca2 8 0.0839 0.1560 0.3511 1
Ca Ca3 8 0.0856 0.1625 0.1459 1
Ca Ca4 8 0.1114 0.1199 0.5770 1
Ca Ca5 8 0.1180 0.3730 0.0570 1
Ca Ca6 8 0.1371 0.1333 0.9421 1
Ca Ca7 8 0.1578 0.3377 0.4357 1
Ca Ca8 8 0.2463 0.1722 0.7569 1
Ca Ca9 4 0.0918 0.5000 0.2542 1
Ca Ca10 4 0.2357 0.5000 0.9058 1
Ca Ca11 4 0.2469 0.5000 0.5817 1
Zn Zn12 8 0.2351 0.3797 0.7523 1
Zn Zn13 4 0.0007 0.0000 0.2026 1
Zn Zn14 4 0.1544 0.0000 0.7570 1
Sb Sb15 8 0.0699 0.1416 0.7596 1
Sb Sb16 8 0.0789 0.3179 0.2561 1
Sb Sb17 8 0.2308 0.3040 0.6104 1
Sb Sb18 8 0.2432 0.3025 0.9012 1
Sb Sb19 4 0.0000 0.2444 0.0000 1
Sb Sb20 4 0.0000 0.2451 0.5000 1
Sb Sb21 4 0.0368 0.5000 0.9231 1
Sb Sb22 4 0.0503 0.0000 0.4349 1
Sb Sb23 4 0.0618 0.0000 0.0575 1
Sb Sb24 4 0.0758 0.5000 0.4638 1
Sb Sb25 4 0.1209 0.5000 0.7411 1
Sb Sb26 4 0.1536 0.0000 0.2531 1
Sb Sb27 4 0.2399 0.5000 0.1162 1
Sb Sb28 4 0.2482 0.0000 0.6273 1
] | 0.633 | 0.0 | 0.2387 | 0.0 |
MP | K3(NiO2)2 | data_[K12Ni8O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.1242]
_cell_length_b [9.1294]
_cell_length_c [10.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K3(NiO2)2]
_chemical_formula_sum '[K12 Ni8 O16]'
_cell_volume [598.6739]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3501 0.0725 1
K K1 4 0.0000 0.2977 0.7500 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
Ni Ni3 4 0.0000 0.0659 0.2500 1
O O4 16 0.2018 0.0663 0.1156 1
] | 1.383 | 0.0 | 0.3771 | 0.0 |
MP | Nb9AsO25 | data_[Nb18As2O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [22.6005]
_cell_length_b [3.8824]
_cell_length_c [15.9810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nb9AsO25]
_chemical_formula_sum '[Nb18 As2 O50]'
_cell_volume [991.5293]
_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
[
Nb Nb0 4 0.1071 0.9994 0.3251 1
Nb Nb1 4 0.1155 0.0067 0.7885 1
Nb Nb2 4 0.1731 0.4933 0.5576 1
Nb Nb3 4 0.2180 0.9993 0.1109 1
Nb Nb4 2 0.0000 0.0376 0.0000 1
As As5 2 0.0000 0.7500 0.5000 1
O O6 4 0.0118 0.0002 0.7306 1
O O7 4 0.0505 0.0020 0.1668 1
O O8 4 0.0511 0.5109 0.4766 1
O O9 4 0.0745 0.9892 0.6256 1
O O10 4 0.1117 0.5011 0.3625 1
O O11 4 0.1163 0.0021 0.0658 1
O O12 4 0.1471 0.4968 0.8046 1
O O13 4 0.1575 0.0032 0.5103 1
O O14 4 0.1751 0.9960 0.9577 1
O O15 4 0.2175 0.0040 0.3926 1
O O16 4 0.2188 0.4998 0.7071 1
O O17 4 0.2492 0.9987 0.8609 1
O O18 2 0.0000 0.5096 0.0000 1
] | 2.204 | 0.0 | 0.4768 | 0.0 |
MP | KHo(MoO4)2 | data_[K4Ho4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7548]
_cell_length_b [10.3911]
_cell_length_c [7.7566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.1681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KHo(MoO4)2]
_chemical_formula_sum '[K4 Ho4 Mo8 O32]'
_cell_volume [652.5306]
_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 0.2001 0.7500 1
Ho Ho1 4 0.0000 0.2289 0.2500 1
Mo Mo2 8 0.1968 0.4990 0.7389 1
O O3 8 0.0235 0.3902 0.4694 1
O O4 8 0.1258 0.0807 0.1907 1
O O5 8 0.1908 0.4223 0.9397 1
O O6 8 0.2245 0.1585 0.6231 1
] | 3.209 | 0.014 | 0.5643 | 0.0199 |
MP | Li3SbS3 | data_[Li24Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5169]
_cell_length_b [10.5185]
_cell_length_c [13.7317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4963]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3SbS3]
_chemical_formula_sum '[Li24 Sb8 S24]'
_cell_volume [1229.7309]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0706 0.0418 0.8958 1
Li Li1 4 0.1572 0.0859 0.4190 1
Li Li2 4 0.1717 0.6148 0.2028 1
Li Li3 4 0.3027 0.5927 0.6749 1
Li Li4 4 0.3727 0.1065 0.9616 1
Li Li5 4 0.4282 0.5200 0.1051 1
Sb Sb6 4 0.2291 0.7462 0.9424 1
Sb Sb7 4 0.2503 0.2487 0.6933 1
S S8 4 0.0464 0.2464 0.8175 1
S S9 4 0.1658 0.0649 0.5944 1
S S10 4 0.1728 0.0754 0.0809 1
S S11 4 0.3190 0.5674 0.3492 1
S S12 4 0.3303 0.5687 0.8467 1
S S13 4 0.4251 0.7448 0.0791 1
] | 2.318 | 0.04 | 0.4882 | 0.0456 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.4935]
_cell_length_b [7.3146]
_cell_length_c [8.4335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [393.6010]
_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
[
Ce Ce0 2 0.7083 0.0733 0.9939 1
Ce Ce1 2 0.9768 0.4225 0.4938 1
Se Se2 2 0.0815 0.2768 0.2389 1
Se Se3 2 0.3352 0.2281 0.7278 1
Se Se4 2 0.6007 0.2288 0.2445 1
Se Se5 2 0.8501 0.2470 0.7490 1
] | 0.307 | 0.223 | 0.1471 | 0.1689 |
MP | HAuO2 | data_[H2Au2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8490]
_cell_length_b [3.1065]
_cell_length_c [4.5321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HAuO2]
_chemical_formula_sum '[H2 Au2 O4]'
_cell_volume [109.5346]
_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
[
H H0 2 0.0000 0.0000 0.5000 1
Au Au1 2 0.0000 0.5000 0.0000 1
O O2 4 0.0722 0.0000 0.7535 1
] | 1.277 | 0.031 | 0.3612 | 0.0374 |
MP | MgH10C4(N2O3)2 | data_[Mg16H160C64N64O96]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.3585]
_cell_length_b [17.1625]
_cell_length_c [15.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgH10C4(N2O3)2]
_chemical_formula_sum '[Mg16 H160 C64 N64 O96]'
_cell_volume [3871.9904]
_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
[
Mg Mg0 8 0.0033 0.2546 0.9965 1
Mg Mg1 8 0.2464 0.0065 0.5037 1
H H2 8 0.0001 0.4908 0.1077 1
H H3 8 0.0058 0.0256 0.8257 1
H H4 8 0.0494 0.0489 0.6110 1
H H5 8 0.0541 0.4040 0.1707 1
H H6 8 0.0598 0.3919 0.6883 1
H H7 8 0.0638 0.2271 0.8323 1
H H8 8 0.0774 0.1383 0.1758 1
H H9 8 0.0925 0.4028 0.4835 1
H H10 8 0.0959 0.0932 0.0124 1
H H11 8 0.1155 0.1523 0.4383 1
H H12 8 0.1467 0.3884 0.8207 1
H H13 8 0.1530 0.3469 0.3264 1
H H14 8 0.1564 0.1427 0.3105 1
H H15 8 0.1778 0.3488 0.0439 1
H H16 8 0.1839 0.2276 0.9009 1
H H17 8 0.1951 0.2584 0.3926 1
H H18 8 0.1993 0.2508 0.6862 1
H H19 8 0.2019 0.0372 0.6883 1
H H20 8 0.2269 0.4759 0.1776 1
H H21 8 0.2400 0.2510 0.1786 1
C C22 8 0.1005 0.1159 0.4866 1
C C23 8 0.1062 0.2480 0.2364 1
C C24 8 0.1084 0.4979 0.7587 1
C C25 8 0.1205 0.2345 0.7444 1
C C26 8 0.1207 0.3913 0.0064 1
C C27 8 0.1354 0.0212 0.7638 1
C C28 8 0.1488 0.3601 0.5220 1
C C29 8 0.1508 0.1355 0.0302 1
N N30 8 0.0528 0.0266 0.6740 1
N N31 8 0.0549 0.4636 0.1690 1
N N32 8 0.1022 0.4196 0.7566 1
N N33 8 0.1130 0.1696 0.2415 1
N N34 8 0.1230 0.2298 0.8327 1
N N35 8 0.1528 0.2873 0.3260 1
N N36 8 0.2016 0.2369 0.7516 1
N N37 8 0.2096 0.0248 0.7571 1
O O38 8 0.0385 0.1396 0.5002 1
O O39 8 0.0407 0.3669 0.9751 1
O O40 8 0.0438 0.2363 0.6581 1
O O41 8 0.0582 0.2840 0.1511 1
O O42 8 0.1307 0.2941 0.5440 1
O O43 8 0.1357 0.2067 0.0398 1
O O44 8 0.1403 0.4610 0.9974 1
O O45 8 0.1413 0.0101 0.8484 1
O O46 8 0.1460 0.0537 0.5246 1
O O47 8 0.1638 0.4644 0.3407 1
O O48 8 0.2237 0.1096 0.0400 1
O O49 8 0.2272 0.3814 0.5418 1
] | 4.829 | 0.052 | 0.6644 | 0.056 |
MP | Na3B6ClO10 | data_[Na12B24Cl4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4896]
_cell_length_b [10.0059]
_cell_length_c [12.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na3B6ClO10]
_chemical_formula_sum '[Na12 B24 Cl4 O40]'
_cell_volume [966.2952]
_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 0.0252 0.7589 0.2457 1
Na Na1 4 0.0527 0.7908 0.7429 1
Na Na2 4 0.1310 0.0034 0.4424 1
B B3 4 0.0166 0.2696 0.5240 1
B B4 4 0.0232 0.7335 0.5191 1
B B5 4 0.1140 0.5018 0.5661 1
B B6 4 0.2398 0.3705 0.9115 1
B B7 4 0.2484 0.6311 0.9104 1
B B8 4 0.2489 0.5010 0.7438 1
Cl Cl9 4 0.1809 0.0165 0.2204 1
O O10 4 0.0028 0.8846 0.9191 1
O O11 4 0.0073 0.6231 0.5813 1
O O12 4 0.0638 0.3502 0.9575 1
O O13 4 0.0689 0.6536 0.9495 1
O O14 4 0.1286 0.2614 0.4390 1
O O15 4 0.1361 0.7387 0.4345 1
O O16 4 0.1851 0.5001 0.4552 1
O O17 4 0.2283 0.3823 0.7974 1
O O18 4 0.2351 0.5018 0.1380 1
O O19 4 0.2482 0.3783 0.2958 1
] | 5.185 | 0.004 | 0.6822 | 0.0073 |
MP | Er6Al3Si | data_[Er48Al24Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.4547]
_cell_length_b [11.4547]
_cell_length_c [15.1692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Er6Al3Si]
_chemical_formula_sum '[Er48 Al24 Si8]'
_cell_volume [1990.3464]
_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 32 0.0645 0.1967 0.3656 1
Er Er1 8 0.0000 0.5000 0.1466 1
Er Er2 8 0.1686 0.3314 0.0000 1
Al Al3 16 0.1769 0.3231 0.2048 1
Al Al4 8 0.1222 0.3778 0.5000 1
Si Si5 4 0.0000 0.0000 0.0000 1
Si Si6 4 0.0000 0.0000 0.2500 1
] | 0.035 | 0.036 | 0.0285 | 0.042 |
MP | GaSe | data_[Ga4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.8191]
_cell_length_b [3.8191]
_cell_length_c [17.8018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga4 Se4]'
_cell_volume [224.8583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.0694 1
Ga Ga1 2 0.6667 0.3333 0.4306 1
Se Se2 2 0.3333 0.6667 0.6353 1
Se Se3 2 0.6667 0.3333 0.8647 1
] | 1.241 | 0.0 | 0.3556 | 0.0 |
MP | K4HgAs2 | data_[K12Hg3As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8118]
_cell_length_b [5.8118]
_cell_length_c [28.2804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4HgAs2]
_chemical_formula_sum '[K12 Hg3 As6]'
_cell_volume [827.2574]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2079 1
K K1 6 0.0000 0.0000 0.3889 1
Hg Hg2 3 0.0000 0.0000 0.0000 1
As As3 6 0.0000 0.0000 0.0894 1
] | 0.698 | 0.0 | 0.2538 | 0.0 |
MP | Sr3LaI9 | data_[Sr12La4I36]
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
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.4050]
_cell_length_b [7.8023]
_cell_length_c [33.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Sr3LaI9]
_chemical_formula_sum '[Sr12 La4 I36]'
_cell_volume [2170.0375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1719 0.4832 0.5682 1
Sr Sr1 2 0.2105 0.4774 0.8079 1
Sr Sr2 2 0.2863 0.0181 0.6904 1
Sr Sr3 2 0.3207 0.0154 0.9314 1
Sr Sr4 2 0.6684 0.0330 0.5672 1
Sr Sr5 2 0.7002 0.0015 0.3078 1
La La6 2 0.7989 0.4787 0.6932 1
La La7 2 0.8230 0.4534 0.9323 1
I I8 2 0.0774 0.2425 0.9902 1
I I9 2 0.1345 0.3490 0.4009 1
I I10 2 0.1544 0.3840 0.2027 1
I I11 2 0.3292 0.1232 0.3007 1
I I12 2 0.3436 0.1596 0.0996 1
I I13 2 0.3914 0.2377 0.5106 1
I I14 2 0.5025 0.3180 0.6319 1
I I15 2 0.5056 0.3058 0.7491 1
I I16 2 0.5167 0.2989 0.8712 1
I I17 2 0.5872 0.2464 0.9901 1
I I18 2 0.6430 0.1527 0.2041 1
I I19 2 0.6481 0.1999 0.4006 1
I I20 2 0.8430 0.3912 0.2941 1
I I21 2 0.8482 0.3249 0.1050 1
I I22 2 0.8893 0.2901 0.5085 1
I I23 2 0.9854 0.1986 0.6304 1
I I24 2 0.9911 0.1772 0.7488 1
I I25 2 0.9989 0.1798 0.8711 1
] | 2.209 | 0.033 | 0.4773 | 0.0392 |
MP | Rb2CuH4(C2O5)2 | data_[Rb4Cu2H8C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
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 [7.0490]
_cell_length_b [9.0077]
_cell_length_c [9.0587]
_cell_angle_alpha [107.8209]
_cell_angle_beta [97.9520]
_cell_angle_gamma [97.9219]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2CuH4(C2O5)2]
_chemical_formula_sum '[Rb4 Cu2 H8 C8 O20]'
_cell_volume [532.3241]
_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 0.2561 0.5502 0.1283 1
Rb Rb1 2 0.3713 0.1192 0.1676 1
Cu Cu2 1 0.0000 0.0000 0.5000 1
Cu Cu3 1 0.5000 0.5000 0.5000 1
H H4 2 0.1377 0.8178 0.9175 1
H H5 2 0.1521 0.8120 0.7447 1
H H6 2 0.2945 0.7690 0.4853 1
H H7 2 0.4973 0.8279 0.4380 1
C C8 2 0.0565 0.1510 0.8184 1
C C9 2 0.1285 0.3661 0.4996 1
C C10 2 0.2216 0.4650 0.6754 1
C C11 2 0.2630 0.1566 0.7760 1
O O12 2 0.0380 0.7204 0.5346 1
O O13 2 0.0391 0.2186 0.9581 1
O O14 2 0.0875 0.9239 0.2968 1
O O15 2 0.1253 0.4690 0.7815 1
O O16 2 0.2163 0.8668 0.8566 1
O O17 2 0.2338 0.3787 0.3970 1
O O18 2 0.2650 0.0910 0.6273 1
O O19 2 0.4011 0.5364 0.6985 1
O O20 2 0.4116 0.2222 0.8803 1
O O21 2 0.4302 0.7554 0.4846 1
] | 0.662 | 0.067 | 0.2456 | 0.0682 |
MP | Si2Ge3P6O25 | data_[Si4Ge6P12O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.0832]
_cell_length_b [8.0832]
_cell_length_c [16.6566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Si2Ge3P6O25]
_chemical_formula_sum '[Si4 Ge6 P12 O50]'
_cell_volume [942.5031]
_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
[
Si Si0 4 0.0000 0.0000 0.1533 1
Ge Ge1 4 0.3333 0.6667 0.4759 1
Ge Ge2 2 0.3333 0.6667 0.7500 1
P P3 12 0.0475 0.3853 0.6081 1
O O4 12 0.0440 0.2056 0.1175 1
O O5 12 0.1161 0.5391 0.0903 1
O O6 12 0.1362 0.4712 0.6893 1
O O7 12 0.1973 0.4439 0.5409 1
O O8 2 0.0000 0.0000 0.2500 1
] | 3.78 | 0.0 | 0.6039 | 0.0 |
MP | LaFeTeO6 | data_[La2Fe2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.2693]
_cell_length_b [5.2693]
_cell_length_c [10.4295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LaFeTeO6]
_chemical_formula_sum '[La2 Fe2 Te2 O12]'
_cell_volume [250.7822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.0000 0.0000 1
Fe Fe1 2 0.3333 0.6667 0.2500 1
Te Te2 2 0.3333 0.6667 0.7500 1
O O3 12 0.0126 0.3779 0.6441 1
] | 2.478 | 0.0 | 0.5035 | 0.0 |
MP | Li9Cr5(SiO8)2 | data_[Li9Cr5Si2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.0506]
_cell_length_b [11.5493]
_cell_length_c [5.0686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li9Cr5(SiO8)2]
_chemical_formula_sum '[Li9 Cr5 Si2 O16]'
_cell_volume [279.0686]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1239 0.0000 1
Li Li1 2 0.0000 0.3825 0.0000 1
Li Li2 2 0.5000 0.2574 0.0000 1
Li Li3 1 0.0000 0.5000 0.5000 1
Li Li4 1 0.5000 0.0000 0.0000 1
Li Li5 1 0.5000 0.5000 0.0000 1
Cr Cr6 2 0.0000 0.2593 0.5000 1
Cr Cr7 2 0.5000 0.1299 0.5000 1
Cr Cr8 1 0.0000 0.0000 0.5000 1
Si Si9 2 0.5000 0.3830 0.5000 1
O O10 4 0.2411 0.1277 0.7284 1
O O11 4 0.2697 0.2652 0.2814 1
O O12 4 0.2777 0.3746 0.7123 1
O O13 2 0.2609 0.0000 0.2724 1
O O14 2 0.2934 0.5000 0.2860 1
] | 2.868 | 0.061 | 0.5376 | 0.0635 |
MP | Ca4PdO6 | data_[Ca24Pd6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.4006]
_cell_length_b [9.4006]
_cell_length_c [11.2969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca4PdO6]
_chemical_formula_sum '[Ca24 Pd6 O36]'
_cell_volume [864.5720]
_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
[
Ca Ca0 18 0.0000 0.3654 0.7500 1
Ca Ca1 6 0.0000 0.0000 0.2500 1
Pd Pd2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0352 0.1931 0.8953 1
] | 1.823 | 0.0 | 0.4349 | 0.0 |
MP | Na2Ca(SO4)2 | data_[Na8Ca4S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2618]
_cell_length_b [8.3583]
_cell_length_c [8.6999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Ca(SO4)2]
_chemical_formula_sum '[Na8 Ca4 S8 O32]'
_cell_volume [690.7721]
_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 0.1407 0.4454 0.4378 1
Ca Ca1 4 0.0000 0.0612 0.7500 1
S S2 8 0.1840 0.2158 0.1860 1
O O3 8 0.1102 0.3713 0.1313 1
O O4 8 0.1241 0.0875 0.0592 1
O O5 8 0.1627 0.2680 0.7767 1
O O6 8 0.1629 0.1631 0.3401 1
] | 5.485 | 0.0 | 0.6964 | 0.0 |
MP | Na2Zr(CuS2)2 | data_[Na4Zr2Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7446]
_cell_length_b [3.7405]
_cell_length_c [7.0895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Zr(CuS2)2]
_chemical_formula_sum '[Na4 Zr2 Cu4 S8]'
_cell_volume [337.1534]
_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 0.1385 0.0000 0.5596 1
Zr Zr1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.1787 0.5000 0.9864 1
S S3 4 0.0099 0.5000 0.7512 1
S S4 4 0.2042 0.0000 0.2012 1
] | 0.001 | 0.0 | 0.0017 | 0.0 |
MP | NaTiF4 | data_[Na4Ti4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0748]
_cell_length_b [5.8346]
_cell_length_c [11.1716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [NaTiF4]
_chemical_formula_sum '[Na4 Ti4 F16]'
_cell_volume [330.7877]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.0000 1
Ti Ti1 4 0.0000 0.1566 0.7500 1
F F2 8 0.1688 0.1798 0.5974 1
F F3 8 0.2452 0.4143 0.8092 1
] | 0.201 | 0.0 | 0.1086 | 0.0 |
MP | Ti4Ni(PO5)4 | data_[Ti8Ni2P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
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 [7.4432]
_cell_length_b [7.2886]
_cell_length_c [14.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti4Ni(PO5)4]
_chemical_formula_sum '[Ti8 Ni2 P8 O40]'
_cell_volume [703.0287]
_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 0.2623 0.7457 0.8798 1
Ti Ti1 4 0.2795 0.2228 0.6335 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
P P3 4 0.0030 0.6317 0.1293 1
P P4 4 0.4940 0.6231 0.6201 1
O O5 4 0.0053 0.6496 0.4027 1
O O6 4 0.0852 0.7432 0.2286 1
O O7 4 0.0963 0.2363 0.9655 1
O O8 4 0.1642 0.5029 0.8813 1
O O9 4 0.1776 0.5195 0.1258 1
O O10 4 0.3131 0.5011 0.6127 1
O O11 4 0.3357 0.0028 0.8782 1
O O12 4 0.4058 0.7430 0.0300 1
O O13 4 0.4124 0.2353 0.7783 1
O O14 4 0.4954 0.6754 0.8771 1
] | 0.131 | 0.064 | 0.079 | 0.0659 |
MP | Ba2CuSi2O7 | data_[Ba8Cu4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [C2/c]
_cell_length_a [8.6611]
_cell_length_b [10.6271]
_cell_length_c [8.6595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CuSi2O7]
_chemical_formula_sum '[Ba8 Cu4 Si8 O28]'
_cell_volume [748.3900]
_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 0.2272 0.0399 0.4726 1
Si Si1 8 0.1123 0.2722 0.1402 1
Cu Cu2 4 0.0000 0.2631 0.7500 1
O O3 8 0.0304 0.3421 0.9609 1
O O4 8 0.1036 0.1201 0.1368 1
O O5 8 0.2039 0.1691 0.7647 1
O O6 4 0.0000 0.3306 0.2500 1
] | 0.08 | 0.049 | 0.0543 | 0.0535 |
MP | Ca5(SiN3)2 | data_[Ca20Si8N24]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2746]
_cell_length_b [10.0595]
_cell_length_c [12.0592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5(SiN3)2]
_chemical_formula_sum '[Ca20 Si8 N24]'
_cell_volume [751.5164]
_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 0.0562 0.3246 0.2617 1
Ca Ca1 4 0.0000 0.1867 0.5000 1
Ca Ca2 4 0.0000 0.2417 0.0000 1
Ca Ca3 4 0.0888 0.0000 0.2069 1
Si Si4 4 0.1490 0.5000 0.5751 1
Si Si5 4 0.1752 0.5000 0.0684 1
N N6 8 0.1984 0.1443 0.8733 1
N N7 8 0.2421 0.1466 0.3618 1
N N8 4 0.1094 0.5000 0.9151 1
N N9 4 0.1443 0.5000 0.4259 1
] | 2.46 | 0.002 | 0.5018 | 0.0042 |
MP | Rb3DyO3 | data_[Rb12Dy4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0151]
_cell_length_b [7.3940]
_cell_length_c [11.7635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3DyO3]
_chemical_formula_sum '[Rb12 Dy4 O12]'
_cell_volume [695.4330]
_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 0.0694 0.1216 0.6553 1
Rb Rb1 4 0.3582 0.1681 0.4207 1
Rb Rb2 4 0.3757 0.6962 0.3077 1
Dy Dy3 4 0.1622 0.5894 0.5675 1
O O4 4 0.1070 0.0508 0.9036 1
O O5 4 0.2538 0.6439 0.0435 1
O O6 4 0.3114 0.0589 0.1892 1
] | 2.432 | 0.01 | 0.4992 | 0.0152 |
MP | Ba4W(N2Cl)2 | data_[Ba8W2N8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5684]
_cell_length_b [6.2401]
_cell_length_c [10.9109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba4W(N2Cl)2]
_chemical_formula_sum '[Ba8 W2 N8 Cl4]'
_cell_volume [576.4629]
_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 0.0035 0.7500 0.3725 1
Ba Ba1 2 0.1857 0.2500 0.0908 1
Ba Ba2 2 0.2864 0.7500 0.7062 1
Ba Ba3 2 0.4448 0.7500 0.3776 1
W W4 2 0.2290 0.2500 0.3996 1
N N5 4 0.2455 0.0032 0.5019 1
N N6 2 0.0366 0.2500 0.2903 1
N N7 2 0.3897 0.2500 0.2990 1
Cl Cl8 2 0.1590 0.7500 0.0984 1
Cl Cl9 2 0.3264 0.2500 0.8347 1
] | 2.209 | 0.0 | 0.4773 | 0.0 |
MP | C3N4 | data_[C9N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [4.7159]
_cell_length_b [4.7159]
_cell_length_c [10.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C9 N12]'
_cell_volume [196.2404]
_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
[
C C0 3 0.0282 0.8649 0.6552 1
C C1 3 0.1364 0.6920 0.9996 1
C C2 3 0.5537 0.3914 0.6784 1
N N3 3 0.1565 0.1310 0.2936 1
N N4 3 0.1580 0.6065 0.3722 1
N N5 3 0.3783 0.0410 0.6671 1
N N6 3 0.4557 0.3304 0.0004 1
] | 2.217 | 0.123 | 0.4782 | 0.1087 |
MP | Cs2TiO3 | data_[Cs8Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.2894]
_cell_length_b [7.7569]
_cell_length_c [5.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cs2TiO3]
_chemical_formula_sum '[Cs8 Ti4 O12]'
_cell_volume [490.7910]
_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 0.1615 0.3436 0.7500 1
Ti Ti1 4 0.0000 0.0765 0.2500 1
O O2 8 0.1124 0.0000 0.0000 1
O O3 4 0.0000 0.3067 0.2500 1
] | 3.337 | 0.0 | 0.5737 | 0.0 |
MP | Li3FeO4 | data_[Li12Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [5.7704]
_cell_length_b [5.7783]
_cell_length_c [8.6649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [Li3FeO4]
_chemical_formula_sum '[Li12 Fe4 O16]'
_cell_volume [288.9174]
_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 8 0.2408 0.2451 0.7492 1
Li Li1 4 0.0000 0.0000 0.0306 1
Fe Fe2 4 0.0000 0.0000 0.4877 1
O O3 8 0.2304 0.2701 0.0023 1
O O4 4 0.0000 0.0000 0.2784 1
O O5 4 0.0000 0.0000 0.7005 1
] | 0.188 | 0.068 | 0.1034 | 0.069 |
MP | Rb3NiO2 | data_[Rb12Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [6.3392]
_cell_length_b [6.3392]
_cell_length_c [14.9013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Rb3NiO2]
_chemical_formula_sum '[Rb12 Ni4 O8]'
_cell_volume [598.8127]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0182 0.4793 0.1243 1
Rb Rb1 4 0.0431 0.0431 0.5000 1
Ni Ni2 4 0.0037 0.9963 0.2500 1
O O3 8 0.1949 0.2052 0.7400 1
] | 1.343 | 0.026 | 0.3712 | 0.0325 |
MP | Na5P3H2O11 | data_[Na10P6H4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0256]
_cell_length_b [7.0821]
_cell_length_c [10.9379]
_cell_angle_alpha [82.9368]
_cell_angle_beta [81.6273]
_cell_angle_gamma [76.6496]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5P3H2O11]
_chemical_formula_sum '[Na10 P6 H4 O22]'
_cell_volume [521.6148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0414 0.4212 0.2549 1
Na Na1 2 0.0718 0.0024 0.7572 1
Na Na2 2 0.2978 0.1946 0.9993 1
Na Na3 2 0.3196 0.2172 0.4990 1
Na Na4 2 0.4508 0.5655 0.7506 1
P P5 2 0.1948 0.6807 0.0253 1
P P6 2 0.2038 0.6901 0.4652 1
P P7 2 0.4276 0.9440 0.2833 1
H H8 2 0.0517 0.0056 0.9895 1
H H9 1 0.0000 0.0000 0.5000 1
H H10 1 0.5000 0.5000 0.0000 1
O O11 2 0.0051 0.8474 0.4546 1
O O12 2 0.0149 0.7056 0.1235 1
O O13 2 0.1424 0.6822 0.8921 1
O O14 2 0.2301 0.5300 0.3796 1
O O15 2 0.2307 0.6171 0.5993 1
O O16 2 0.2397 0.0834 0.2480 1
O O17 2 0.3194 0.8428 0.0086 1
O O18 2 0.3440 0.4848 0.0614 1
O O19 2 0.3729 0.8162 0.4183 1
O O20 2 0.4225 0.9563 0.6771 1
O O21 2 0.4799 0.2096 0.8077 1
] | 0.345 | 0.151 | 0.1596 | 0.1268 |
MP | K5V9H20PtO37 | data_[K10V18H40Pt2O74]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3383]
_cell_length_b [13.0166]
_cell_length_c [13.9157]
_cell_angle_alpha [103.7564]
_cell_angle_beta [106.6415]
_cell_angle_gamma [92.5406]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K5V9H20PtO37]
_chemical_formula_sum '[K10 V18 H40 Pt2 O74]'
_cell_volume [1729.9556]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1452 0.1594 0.5108 1
K K1 2 0.1912 0.9500 0.8090 1
K K2 2 0.2859 0.1891 0.2493 1
K K3 2 0.3297 0.4971 0.6232 1
K K4 2 0.3304 0.2732 0.9985 1
V V5 2 0.0602 0.5775 0.3567 1
V V6 2 0.0781 0.7480 0.9607 1
V V7 2 0.1474 0.8248 0.3852 1
V V8 2 0.1504 0.9080 0.1894 1
V V9 2 0.2852 0.5109 0.2424 1
V V10 2 0.2985 0.5978 0.0481 1
V V11 2 0.3699 0.6747 0.4677 1
V V12 2 0.3816 0.7624 0.2763 1
V V13 2 0.3848 0.8469 0.0822 1
H H14 2 0.0790 0.4119 0.0285 1
H H15 2 0.0871 0.4939 0.8423 1
H H16 2 0.1133 0.0937 0.9945 1
H H17 2 0.1268 0.1709 0.7751 1
H H18 2 0.1364 0.7440 0.5831 1
H H19 2 0.1520 0.3584 0.3787 1
H H20 2 0.1611 0.7141 0.6872 1
H H21 2 0.2254 0.0299 0.0523 1
H H22 2 0.2289 0.3766 0.7684 1
H H23 2 0.2663 0.2064 0.7617 1
H H24 2 0.2715 0.6474 0.8361 1
H H25 2 0.3052 0.3463 0.4248 1
H H26 2 0.3453 0.0152 0.3972 1
H H27 2 0.3480 0.8950 0.6172 1
H H28 2 0.3728 0.7177 0.8051 1
H H29 2 0.3872 0.3714 0.7850 1
H H30 2 0.4259 0.0050 0.6979 1
H H31 2 0.4389 0.1180 0.4792 1
H H32 2 0.4516 0.8711 0.7792 1
H H33 2 0.4944 0.1183 0.1002 1
Pt Pt34 2 0.0731 0.6621 0.1596 1
O O35 2 0.0262 0.2499 0.1509 1
O O36 2 0.0277 0.7203 0.3927 1
O O37 2 0.0338 0.8078 0.2319 1
O O38 2 0.0408 0.8654 0.0537 1
O O39 2 0.0510 0.3361 0.9845 1
O O40 2 0.0534 0.4890 0.6145 1
O O41 2 0.0628 0.4206 0.7938 1
O O42 2 0.0941 0.9346 0.4379 1
O O43 2 0.0946 0.0194 0.2360 1
O O44 2 0.1148 0.7636 0.6485 1
O O45 2 0.1416 0.4727 0.2823 1
O O46 2 0.1580 0.6181 0.9388 1
O O47 2 0.1595 0.5312 0.1054 1
O O48 2 0.2120 0.0857 0.0149 1
O O49 2 0.2139 0.3236 0.4254 1
O O50 2 0.2145 0.6753 0.2963 1
O O51 2 0.2156 0.6024 0.4716 1
O O52 2 0.2208 0.7450 0.1336 1
O O53 2 0.2213 0.1520 0.7836 1
O O54 2 0.2363 0.8241 0.9651 1
O O55 2 0.2787 0.8790 0.3195 1
O O56 2 0.2897 0.8043 0.4916 1
O O57 2 0.2962 0.3450 0.7357 1
O O58 2 0.2975 0.9518 0.1529 1
O O59 2 0.3021 0.6546 0.7775 1
O O60 2 0.3366 0.3977 0.1949 1
O O61 2 0.3470 0.4860 0.9962 1
O O62 2 0.3512 0.0931 0.4255 1
O O63 2 0.3764 0.9366 0.6912 1
O O64 2 0.3980 0.6210 0.2022 1
O O65 2 0.4022 0.5561 0.3762 1
O O66 2 0.4177 0.7045 0.0435 1
O O67 2 0.4730 0.7583 0.3999 1
O O68 2 0.4798 0.8366 0.2297 1
O O69 2 0.4851 0.6785 0.5782 1
O O70 2 0.4896 0.8308 0.8321 1
O O71 2 0.4966 0.0872 0.9436 1
] | 1.93 | 0.031 | 0.4473 | 0.0374 |
MP | Li3NbV2O6 | data_[Li6Nb2V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9841]
_cell_length_b [6.7555]
_cell_length_c [6.8418]
_cell_angle_alpha [97.4043]
_cell_angle_beta [115.6278]
_cell_angle_gamma [102.8899]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3NbV2O6]
_chemical_formula_sum '[Li6 Nb2 V4 O12]'
_cell_volume [234.9652]
_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 0.0032 0.6630 0.1757 1
Li Li1 2 0.4941 0.3443 0.8166 1
Li Li2 1 0.0000 0.0000 0.5000 1
Li Li3 1 0.5000 0.0000 0.5000 1
Nb Nb4 2 0.2764 0.9986 0.0001 1
V V5 2 0.2506 0.6713 0.6673 1
V V6 2 0.2526 0.3363 0.3416 1
O O7 2 0.1205 0.0142 0.2381 1
O O8 2 0.1217 0.6782 0.9130 1
O O9 2 0.1276 0.3431 0.5727 1
O O10 2 0.3682 0.3211 0.0921 1
O O11 2 0.3684 0.0064 0.7322 1
O O12 2 0.3746 0.6525 0.4213 1
] | 0.217 | 0.062 | 0.1148 | 0.0643 |
MP | LiNbO3 | data_[Li14Nb14O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2299]
_cell_length_b [5.5796]
_cell_length_c [30.2922]
_cell_angle_alpha [87.3785]
_cell_angle_beta [85.0584]
_cell_angle_gamma [62.1041]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiNbO3]
_chemical_formula_sum '[Li14 Nb14 O42]'
_cell_volume [778.3196]
_cell_formula_units_Z [14]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0270 0.0486 0.8971 1
Li Li1 1 0.1347 0.3449 0.3867 1
Li Li2 1 0.2769 0.2733 0.1726 1
Li Li3 1 0.2773 0.7736 0.6727 1
Li Li4 1 0.3156 0.3994 0.9670 1
Li Li5 1 0.4195 0.7020 0.4581 1
Li Li6 1 0.5624 0.1299 0.7440 1
Li Li7 1 0.5633 0.6304 0.2439 1
Li Li8 1 0.7026 0.5673 0.0295 1
Li Li9 1 0.7061 0.0591 0.5296 1
Li Li10 1 0.8480 0.9877 0.3153 1
Li Li11 1 0.8486 0.4886 0.8147 1
Li Li12 1 0.9908 0.4163 0.6010 1
Li Li13 1 0.9911 0.9163 0.1009 1
Nb Nb14 1 0.0195 0.9720 0.9976 1
Nb Nb15 1 0.0248 0.4534 0.4977 1
Nb Nb16 1 0.1667 0.8841 0.7839 1
Nb Nb17 1 0.1672 0.3821 0.2834 1
Nb Nb18 1 0.3065 0.3163 0.0698 1
Nb Nb19 1 0.3100 0.8105 0.5691 1
Nb Nb20 1 0.4487 0.2532 0.8543 1
Nb Nb21 1 0.4534 0.7391 0.3548 1
Nb Nb22 1 0.5941 0.6701 0.1408 1
Nb Nb23 1 0.5957 0.1682 0.6406 1
Nb Nb24 1 0.7204 0.6250 0.9247 1
Nb Nb25 1 0.7386 0.0962 0.4262 1
Nb Nb26 1 0.8802 0.5265 0.7121 1
Nb Nb27 1 0.8816 0.0254 0.2120 1
O O28 1 0.0006 0.5144 0.1252 1
O O29 1 0.0013 0.4884 0.8752 1
O O30 1 0.0154 0.6856 0.0363 1
O O31 1 0.0408 0.2969 0.2320 1
O O32 1 0.0746 0.1555 0.0542 1
O O33 1 0.1215 0.7567 0.2518 1
O O34 1 0.1444 0.9403 0.1607 1
O O35 1 0.1445 0.9393 0.4105 1
O O36 1 0.1558 0.1136 0.3232 1
O O37 1 0.1835 0.7256 0.5177 1
O O38 1 0.2199 0.5820 0.3391 1
O O39 1 0.2644 0.1851 0.5375 1
O O40 1 0.2863 0.3684 0.6963 1
O O41 1 0.2875 0.3684 0.4462 1
O O42 1 0.2989 0.5420 0.6089 1
O O43 1 0.3284 0.1530 0.8036 1
O O44 1 0.3628 0.0106 0.6248 1
O O45 1 0.4123 0.6064 0.8218 1
O O46 1 0.4278 0.7768 0.9824 1
O O47 1 0.4296 0.7981 0.7324 1
O O48 1 0.4436 0.9678 0.8937 1
O O49 1 0.4680 0.5853 0.0895 1
O O50 1 0.5256 0.4226 0.9106 1
O O51 1 0.5494 0.0437 0.1090 1
O O52 1 0.5679 0.2321 0.0182 1
O O53 1 0.5731 0.2250 0.2677 1
O O54 1 0.5847 0.3998 0.1804 1
O O55 1 0.6121 0.0113 0.3748 1
O O56 1 0.6480 0.8682 0.1965 1
O O57 1 0.6930 0.4709 0.3946 1
O O58 1 0.7159 0.6536 0.5534 1
O O59 1 0.7162 0.6541 0.3034 1
O O60 1 0.7273 0.8279 0.4661 1
O O61 1 0.7547 0.4401 0.6607 1
O O62 1 0.7913 0.2963 0.4819 1
O O63 1 0.8353 0.8998 0.6804 1
O O64 1 0.8573 0.0866 0.8391 1
O O65 1 0.8588 0.0827 0.5892 1
O O66 1 0.8706 0.2571 0.7518 1
O O67 1 0.9174 0.8533 0.9465 1
O O68 1 0.9340 0.7265 0.7679 1
O O69 1 0.9730 0.3295 0.9654 1
] | 3.019 | 0.007 | 0.5497 | 0.0115 |
MP | Hf3Sc4O12 | data_[Hf6Sc8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1780]
_cell_length_b [6.1863]
_cell_length_c [12.3160]
_cell_angle_alpha [99.3264]
_cell_angle_beta [99.3029]
_cell_angle_gamma [99.5140]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf3Sc4O12]
_chemical_formula_sum '[Hf6 Sc8 O24]'
_cell_volume [449.4257]
_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
[
Hf Hf0 2 0.0048 0.0024 0.7492 1
Hf Hf1 2 0.1414 0.6124 0.4066 1
Hf Hf2 2 0.3165 0.1422 0.0561 1
Sc Sc3 2 0.1371 0.6052 0.9061 1
Sc Sc4 2 0.3199 0.1404 0.5555 1
Sc Sc5 2 0.3906 0.6871 0.6803 1
Sc Sc6 2 0.3927 0.6817 0.1811 1
O O7 2 0.0520 0.6792 0.7010 1
O O8 2 0.0599 0.6766 0.2101 1
O O9 2 0.0905 0.9453 0.9121 1
O O10 2 0.0927 0.9392 0.4105 1
O O11 2 0.1746 0.4193 0.5359 1
O O12 2 0.1793 0.4174 0.0370 1
O O13 2 0.3174 0.0919 0.2181 1
O O14 2 0.3234 0.0920 0.7224 1
O O15 2 0.4153 0.8174 0.5372 1
O O16 2 0.4200 0.5735 0.3402 1
O O17 2 0.4235 0.5848 0.8415 1
O O18 2 0.4270 0.8250 0.0396 1
] | 4.203 | 0.016 | 0.6299 | 0.0221 |
MP | NdSI | data_[Nd8S8I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0814]
_cell_length_b [14.4152]
_cell_length_c [7.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NdSI]
_chemical_formula_sum '[Nd8 S8 I8]'
_cell_volume [747.0114]
_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
[
Nd Nd0 8 0.2417 0.5834 0.9698 1
S S1 8 0.0014 0.5236 0.2578 1
I I2 8 0.1820 0.2000 0.5947 1
] | 2.031 | 0.0 | 0.4586 | 0.0 |
MP | LiV(CO3)2 | data_[Li4V4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
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 [7.7076]
_cell_length_b [7.9565]
_cell_length_c [8.5283]
_cell_angle_alpha [100.6948]
_cell_angle_beta [103.0979]
_cell_angle_gamma [105.1502]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiV(CO3)2]
_chemical_formula_sum '[Li4 V4 C8 O24]'
_cell_volume [474.7309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0187 0.2171 0.8414 1
Li Li1 2 0.2989 0.3337 0.4946 1
V V2 2 0.2608 0.7208 0.4443 1
V V3 2 0.4701 0.2071 0.0449 1
C C4 2 0.1563 0.5307 0.7298 1
C C5 2 0.2619 0.9924 0.7580 1
C C6 2 0.3195 0.0588 0.2954 1
C C7 2 0.3773 0.5385 0.2300 1
O O8 2 0.0069 0.4092 0.7301 1
O O9 2 0.1681 0.8825 0.6186 1
O O10 2 0.2041 0.5293 0.5930 1
O O11 2 0.2120 0.9206 0.3241 1
O O12 2 0.2263 0.1366 0.8239 1
O O13 2 0.2568 0.6454 0.8686 1
O O14 2 0.2736 0.0841 0.1483 1
O O15 2 0.3127 0.4795 0.3450 1
O O16 2 0.3934 0.7057 0.2398 1
O O17 2 0.4138 0.9777 0.8550 1
O O18 2 0.4236 0.4431 0.1195 1
O O19 2 0.4566 0.1759 0.4160 1
] | 2.375 | 0.099 | 0.4938 | 0.0922 |
MP | Rb3B12H12Cl | data_[Rb9B36H36Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.2265]
_cell_length_b [10.2265]
_cell_length_c [11.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3B12H12Cl]
_chemical_formula_sum '[Rb9 B36 H36 Cl3]'
_cell_volume [1050.7970]
_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
[
Rb Rb0 9 0.0000 0.5000 0.0000 1
B B1 18 0.0579 0.1157 0.8842 1
B B2 18 0.0938 0.1876 0.0275 1
H H3 18 0.0125 0.5062 0.7153 1
H H4 18 0.0988 0.1977 0.8018 1
Cl Cl5 3 0.0000 0.0000 0.5000 1
] | 4.954 | 0.082 | 0.6708 | 0.0798 |
MP | MgGaPt2 | data_[Mg2Ga2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5912]
_cell_length_b [11.1464]
_cell_length_c [15.7650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgGaPt2]
_chemical_formula_sum '[Mg2 Ga2 Pt4]'
_cell_volume [1685.3948]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.5000 0.5000 1
Pt Pt2 4 0.2409 0.5000 0.5000 1
] | 0.006 | 2.063 | 0.007 | 0.6664 |
MP | CaNdGa3O7 | data_[Ca2Nd2Ga6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2926]
_cell_length_b [7.9746]
_cell_length_c [7.9948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaNdGa3O7]
_chemical_formula_sum '[Ca2 Nd2 Ga6 O14]'
_cell_volume [337.4284]
_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 0.4862 0.8371 0.0797 1
Nd Nd1 2 0.4858 0.1595 0.4051 1
Ga Ga2 2 0.0004 0.9990 0.7493 1
Ga Ga3 2 0.0352 0.3559 0.6067 1
Ga Ga4 2 0.0373 0.6442 0.8951 1
O O5 2 0.2053 0.4954 0.7531 1
O O6 2 0.2057 0.5974 0.0937 1
O O7 2 0.2068 0.1561 0.6470 1
O O8 2 0.2178 0.8371 0.8319 1
O O9 2 0.2180 0.4125 0.4123 1
O O10 2 0.3058 0.1420 0.1214 1
O O11 2 0.3088 0.8638 0.4005 1
] | 3.231 | 0.012 | 0.5659 | 0.0176 |
MP | Li2VSiO4 | data_[Li6V3Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8643]
_cell_length_b [4.9879]
_cell_length_c [11.8955]
_cell_angle_alpha [88.0432]
_cell_angle_beta [89.0520]
_cell_angle_gamma [62.4495]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VSiO4]
_chemical_formula_sum '[Li6 V3 Si3 O12]'
_cell_volume [255.7407]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1186 0.5472 0.4255 1
Li Li1 1 0.3384 0.1142 0.7530 1
Li Li2 1 0.4392 0.8879 0.2337 1
Li Li3 1 0.5417 0.3550 0.0619 1
Li Li4 1 0.6976 0.4035 0.5874 1
Li Li5 1 0.8824 0.6779 0.9372 1
V V6 1 0.0648 0.5140 0.1968 1
V V7 1 0.4953 0.8945 0.4731 1
V V8 1 0.6019 0.4950 0.8050 1
Si Si9 1 0.0035 0.7815 0.6718 1
Si Si10 1 0.1814 0.0132 1.0000 1
Si Si11 1 0.7712 0.2295 0.3319 1
O O12 1 0.0643 0.5447 0.7800 1
O O13 1 0.1219 0.7333 0.0520 1
O O14 1 0.1281 0.1870 0.3486 1
O O15 1 0.3188 0.1303 0.1034 1
O O16 1 0.3340 0.7962 0.6451 1
O O17 1 0.4346 0.8943 0.8967 1
O O18 1 0.5515 0.4051 0.4401 1
O O19 1 0.6318 0.4481 0.2185 1
O O20 1 0.7270 0.1202 0.6979 1
O O21 1 0.7912 0.8885 0.3242 1
O O22 1 0.8502 0.2880 0.9554 1
O O23 1 0.9107 0.6512 0.5607 1
] | 1.615 | 0.084 | 0.409 | 0.0813 |
MP | Ca2Ti2SiGeO10 | data_[Ca4Ti4Si2Ge2O20]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.7029]
_cell_length_b [8.8733]
_cell_length_c [7.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2Ti2SiGeO10]
_chemical_formula_sum '[Ca4 Ti4 Si2 Ge2 O20]'
_cell_volume [389.9687]
_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 0.0000 0.1725 0.0000 1
Ca Ca1 2 0.0000 0.8260 0.5000 1
Ti Ti2 4 0.0025 0.4977 0.2537 1
Si Si3 2 0.0000 0.1801 0.5000 1
Ge Ge4 2 0.0000 0.8172 0.0000 1
O O5 4 0.0985 0.2869 0.3673 1
O O6 4 0.1066 0.7087 0.8552 1
O O7 4 0.1858 0.0647 0.6579 1
O O8 4 0.1904 0.9440 0.1715 1
O O9 2 0.0000 0.4326 0.0000 1
O O10 2 0.0000 0.5677 0.5000 1
] | 2.732 | 0.003 | 0.5262 | 0.0058 |
MP | Sr4SiAs4 | data_[Sr32Si8As32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.8625]
_cell_length_b [12.8625]
_cell_length_c [12.8625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Sr4SiAs4]
_chemical_formula_sum '[Sr32 Si8 As32]'
_cell_volume [2128.0466]
_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
[
Sr Sr0 24 0.0950 0.1328 0.6449 1
Sr Sr1 8 0.1454 0.1454 0.1454 1
Si Si2 6 0.0000 0.5000 0.2500 1
Si Si3 2 0.0000 0.0000 0.0000 1
As As4 24 0.1063 0.3842 0.6490 1
As As5 8 0.1074 0.1074 0.8926 1
] | 1.149 | 0.0 | 0.3407 | 0.0 |
MP | LiV2BO5 | data_[Li4V8B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.3149]
_cell_length_b [12.4015]
_cell_length_c [3.0586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [LiV2BO5]
_chemical_formula_sum '[Li4 V8 B4 O20]'
_cell_volume [353.3281]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.5000 0.5000 1
V V2 4 0.0021 0.2839 0.0000 1
V V3 4 0.2403 0.1087 0.5000 1
B B4 4 0.2239 0.8616 0.5000 1
O O5 4 0.1106 0.1511 0.0000 1
O O6 4 0.1186 0.5810 0.0000 1
O O7 4 0.1253 0.3523 0.5000 1
O O8 4 0.1451 0.7629 0.5000 1
O O9 4 0.1538 0.9561 0.5000 1
] | 1.533 | 0.009 | 0.3981 | 0.014 |
MP | RbMg6BO8 | data_[Rb1Mg6B1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.8767]
_cell_length_b [4.8767]
_cell_length_c [7.8825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbMg6BO8]
_chemical_formula_sum '[Rb1 Mg6 B1 O8]'
_cell_volume [187.4653]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.5000 0.2572 1
Mg Mg2 1 0.5000 0.5000 0.0000 1
Mg Mg3 1 0.5000 0.5000 0.5000 1
B B4 1 0.0000 0.0000 0.5000 1
O O5 2 0.0000 0.0000 0.3321 1
O O6 2 0.0000 0.5000 0.0000 1
O O7 2 0.0000 0.5000 0.5000 1
O O8 2 0.5000 0.5000 0.2496 1
] | 1.728 | 0.531 | 0.4234 | 0.3076 |
MP | Lu3Al5O12 | data_[Lu24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.9653]
_cell_length_b [11.9653]
_cell_length_c [11.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Lu3Al5O12]
_chemical_formula_sum '[Lu24 Al40 O96]'
_cell_volume [1713.0409]
_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
[
Lu Lu0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Al Al2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0289 0.0526 0.6499 1
] | 5.126 | 0.0 | 0.6794 | 0.0 |
MP | Co3As2(HO)16 | data_[Co6As4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3094]
_cell_length_b [13.4916]
_cell_length_c [4.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Co3As2(HO)16]
_chemical_formula_sum '[Co6 As4 H32 O32]'
_cell_volume [642.0476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.3837 0.0000 1
Co Co1 2 0.0000 0.0000 0.0000 1
As As2 4 0.1842 0.5000 0.6222 1
H H3 8 0.0407 0.2147 0.2828 1
H H4 8 0.1189 0.0777 0.6446 1
H H5 8 0.1265 0.2990 0.4864 1
H H6 8 0.1819 0.1265 0.9549 1
O O7 8 0.0942 0.1109 0.8144 1
O O8 8 0.0995 0.2725 0.2853 1
O O9 8 0.1616 0.3901 0.7922 1
O O10 4 0.0879 0.5000 0.2716 1
O O11 4 0.1489 0.0000 0.3975 1
] | 2.883 | 0.013 | 0.5388 | 0.0188 |
MP | NpV4O12 | data_[Np8V32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [8.6663]
_cell_length_b [8.6663]
_cell_length_c [29.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NpV4O12]
_chemical_formula_sum '[Np8 V32 O96]'
_cell_volume [2193.4929]
_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
[
Np Np0 8 0.0000 0.0000 0.2500 1
V V1 32 0.1435 0.1453 0.9266 1
O O2 32 0.0651 0.1929 0.1985 1
O O3 32 0.0692 0.2310 0.7851 1
O O4 16 0.0000 0.0000 0.0854 1
O O5 16 0.1894 0.7500 0.3750 1
] | 0.134 | 0.02 | 0.0804 | 0.0264 |
MP | Ca3ScFe(SiO4)3 | data_[Ca24Sc8Fe8Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [12.2206]
_cell_length_b [12.2206]
_cell_length_c [12.2206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Ca3ScFe(SiO4)3]
_chemical_formula_sum '[Ca24 Sc8 Fe8 Si24 O96]'
_cell_volume [1825.0627]
_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 24 0.0000 0.2500 0.1261 1
Sc Sc1 8 0.0000 0.0000 0.0000 1
Fe Fe2 8 0.2500 0.2500 0.2500 1
Si Si3 24 0.0000 0.2500 0.3734 1
O O4 48 0.0405 0.0507 0.6583 1
O O5 48 0.0960 0.2974 0.7883 1
] | 3.052 | 0.005 | 0.5523 | 0.0088 |
MP | SrSnO3 | data_[Sr4Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7917]
_cell_length_b [8.1581]
_cell_length_c [5.8375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrSnO3]
_chemical_formula_sum '[Sr4 Sn4 O12]'
_cell_volume [275.8161]
_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 0.2500 0.9904 1
Sn Sn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2500 0.0447 0.7500 1
O O3 4 0.0000 0.2500 0.4201 1
] | 1.612 | 0.004 | 0.4086 | 0.0073 |
MP | CaCrP2O7 | data_[Ca2Cr2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1908]
_cell_length_b [6.6071]
_cell_length_c [7.3814]
_cell_angle_alpha [81.9896]
_cell_angle_beta [88.2687]
_cell_angle_gamma [68.6153]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCrP2O7]
_chemical_formula_sum '[Ca2 Cr2 P4 O14]'
_cell_volume [278.3246]
_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 0.2968 0.7132 0.6357 1
Cr Cr1 2 0.2678 0.1252 0.1714 1
P P2 2 0.1650 0.6583 0.1179 1
P P3 2 0.2351 0.2189 0.6210 1
O O4 2 0.0619 0.3513 0.7678 1
O O5 2 0.0757 0.7350 0.9175 1
O O6 2 0.0990 0.1653 0.4773 1
O O7 2 0.2532 0.8146 0.1968 1
O O8 2 0.3362 0.4194 0.1446 1
O O9 2 0.3615 0.3709 0.5473 1
O O10 2 0.3964 0.0000 0.7287 1
] | 0.108 | 0.0 | 0.0683 | 0.0 |
MP | NiMo4O15 | data_[Ni1Mo4O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6466]
_cell_length_b [7.0292]
_cell_length_c [7.6547]
_cell_angle_alpha [89.5494]
_cell_angle_beta [76.6155]
_cell_angle_gamma [89.1906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiMo4O15]
_chemical_formula_sum '[Ni1 Mo4 O15]'
_cell_volume [295.5386]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Mo Mo1 2 0.1336 0.6569 0.6088 1
Mo Mo2 2 0.4464 0.6942 0.1803 1
O O3 2 0.0453 0.8292 0.7818 1
O O4 2 0.1346 0.1840 0.4908 1
O O5 2 0.1560 0.5033 0.3529 1
O O6 2 0.2177 0.8216 0.1047 1
O O7 2 0.2978 0.1630 0.8902 1
O O8 2 0.3320 0.5000 0.6955 1
O O9 2 0.3563 0.7932 0.4313 1
O O10 1 0.5000 0.5000 0.0000 1
] | 0.45 | 0.173 | 0.1912 | 0.1403 |
MP | KNaGeO3 | data_[K4Na4Ge4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.9817]
_cell_length_b [10.8099]
_cell_length_c [4.8718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KNaGeO3]
_chemical_formula_sum '[K4 Na4 Ge4 O12]'
_cell_volume [367.6818]
_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 0.1147 0.2651 0.0205 1
Na Na1 4 0.1223 0.5844 0.0369 1
Ge Ge2 4 0.1305 0.9510 0.0014 1
O O3 4 0.0838 0.9695 0.6299 1
O O4 4 0.1381 0.7942 0.0684 1
O O5 4 0.1632 0.5401 0.5576 1
] | 3.04 | 0.0 | 0.5514 | 0.0 |
MP | Ba7BrClF12 | data_[Ba7Br1Cl1F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [10.8058]
_cell_length_b [10.8058]
_cell_length_c [4.2495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ba7BrClF12]
_chemical_formula_sum '[Ba7 Br1 Cl1 F12]'
_cell_volume [429.7119]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0768 0.4406 0.0000 1
Ba Ba1 3 0.2701 0.2251 0.5000 1
Ba Ba2 1 0.6667 0.3333 0.0000 1
Br Br3 1 0.0000 0.0000 0.0000 1
Cl Cl4 1 0.3333 0.6667 0.5000 1
F F5 3 0.0546 0.2845 0.5000 1
F F6 3 0.0980 0.7010 0.0000 1
F F7 3 0.3922 0.1804 0.0000 1
F F8 3 0.5493 0.4342 0.5000 1
] | 5.622 | 0.019 | 0.7026 | 0.0254 |
MP | Ti2Mn(PO4)3 | data_[Ti12Mn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [R-3c]
_cell_length_a [8.6780]
_cell_length_b [8.6780]
_cell_length_c [21.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ti2Mn(PO4)3]
_chemical_formula_sum '[Ti12 Mn6 P18 O72]'
_cell_volume [1384.4324]
_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
[
Ti Ti0 12 0.0000 0.0000 0.1454 1
Mn Mn1 6 0.0000 0.0000 0.0000 1
P P2 18 0.0000 0.2934 0.7500 1
O O3 36 0.0005 0.1932 0.6902 1
O O4 36 0.0202 0.1852 0.4212 1
] | 0.156 | 0.008 | 0.0901 | 0.0128 |
MP | NaFe(SiO3)2 | data_[Na4Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8276]
_cell_length_b [8.9072]
_cell_length_c [5.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaFe(SiO3)2]
_chemical_formula_sum '[Na4 Fe4 Si8 O24]'
_cell_volume [446.9143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2993 0.2500 1
Fe Fe1 4 0.0000 0.1021 0.7500 1
Si Si2 8 0.2100 0.4110 0.7660 1
O O3 8 0.1142 0.0780 0.1365 1
O O4 8 0.1401 0.2459 0.6986 1
O O5 8 0.1492 0.4922 0.9886 1
] | 1.836 | 0.0 | 0.4364 | 0.0 |
MP | Sc2Se3 | data_[Sc8Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7718]
_cell_length_b [11.5448]
_cell_length_c [6.6587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc2Se3]
_chemical_formula_sum '[Sc8 Se12]'
_cell_volume [489.4507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0881 0.7500 1
Sc Sc1 4 0.0000 0.2530 0.2500 1
Se Se2 8 0.2399 0.0873 0.5022 1
Se Se3 4 0.2500 0.2500 0.0000 1
] | 0.537 | 0.035 | 0.2148 | 0.0411 |
MP | RbGe | data_[Rb32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [11.1888]
_cell_length_b [11.1888]
_cell_length_c [18.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [RbGe]
_chemical_formula_sum '[Rb32 Ge32]'
_cell_volume [2277.3143]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.1204 0.1204 0.2500 1
Rb Rb1 16 0.1408 0.2500 0.8750 1
Ge Ge2 32 0.0591 0.1009 0.0506 1
] | 1.287 | 0.013 | 0.3627 | 0.0188 |
MP | K3Cu2P4HO14 | data_[K3Cu2P4H1O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3230]
_cell_length_b [5.6026]
_cell_length_c [12.9055]
_cell_angle_alpha [90.5145]
_cell_angle_beta [100.1601]
_cell_angle_gamma [116.8778]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3Cu2P4HO14]
_chemical_formula_sum '[K3 Cu2 P4 H1 O14]'
_cell_volume [336.1813]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2025 0.8486 0.0633 1
K K1 1 0.0000 0.0000 0.5000 1
Cu Cu2 2 0.0273 0.7729 0.7791 1
P P3 2 0.4132 0.4702 0.8397 1
P P4 2 0.4416 0.7088 0.6482 1
H H5 1 0.5000 0.5000 0.5000 1
O O6 2 0.2336 0.1125 0.3104 1
O O7 2 0.2544 0.3756 0.1241 1
O O8 2 0.2589 0.8448 0.6688 1
O O9 2 0.2696 0.6375 0.8729 1
O O10 2 0.2884 0.1884 0.8756 1
O O11 2 0.3463 0.4391 0.7107 1
O O12 2 0.3693 0.6062 0.5306 1
] | 0.325 | 0.0 | 0.1531 | 0.0 |
MP | DyBi2IO4 | data_[Dy1Bi2I1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [3.9457]
_cell_length_b [3.9457]
_cell_length_c [9.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [DyBi2IO4]
_chemical_formula_sum '[Dy1 Bi2 I1 O4]'
_cell_volume [151.1345]
_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 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2566 1
I I2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1422 1
] | 1.367 | 0.0 | 0.3747 | 0.0 |
MP | RbLu(MoO4)2 | data_[Rb4Lu4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7316]
_cell_length_b [10.3575]
_cell_length_c [7.6774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbLu(MoO4)2]
_chemical_formula_sum '[Rb4 Lu4 Mo8 O32]'
_cell_volume [645.6561]
_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 0.1978 0.7500 1
Lu Lu1 4 0.0000 0.2284 0.2500 1
Mo Mo2 8 0.1971 0.4996 0.2358 1
O O3 8 0.0227 0.3891 0.4658 1
O O4 8 0.1262 0.0825 0.1942 1
O O5 8 0.1906 0.4241 0.9394 1
O O6 8 0.2219 0.1586 0.6192 1
] | 3.049 | 0.033 | 0.5521 | 0.0392 |
MP | LiMg14AlO16 | data_[Li1Mg14Al1O16]
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
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 [8.4788]
_cell_length_b [8.4788]
_cell_length_c [4.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiMg14AlO16]
_chemical_formula_sum '[Li1 Mg14 Al1 O16]'
_cell_volume [304.0218]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.0000 1
Mg Mg1 4 0.0000 0.2520 0.5000 1
Mg Mg2 4 0.2557 0.2557 0.0000 1
Mg Mg3 4 0.2575 0.5000 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Al Al5 1 0.0000 0.0000 0.0000 1
O O6 4 0.0000 0.2292 0.0000 1
O O7 4 0.2387 0.5000 0.0000 1
O O8 4 0.2486 0.2486 0.5000 1
O O9 2 0.0000 0.5000 0.5000 1
O O10 1 0.0000 0.0000 0.5000 1
O O11 1 0.5000 0.5000 0.5000 1
] | 4.082 | 0.032 | 0.6227 | 0.0383 |
MP | Pr6Cu8P8O3 | data_[Pr12Cu16P16O6]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [5.6425]
_cell_length_b [26.4959]
_cell_length_c [5.6423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Pr6Cu8P8O3]
_chemical_formula_sum '[Pr12 Cu16 P16 O6]'
_cell_volume [843.5403]
_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 0.2366 0.4497 0.2634 1
Pr Pr1 4 0.2500 0.2500 0.7502 1
Cu Cu2 4 0.0000 0.1550 0.5000 1
Cu Cu3 4 0.0000 0.1557 0.0000 1
Cu Cu4 4 0.0000 0.3451 0.0000 1
Cu Cu5 4 0.0000 0.3452 0.5000 1
P P6 8 0.2461 0.1071 0.7540 1
P P7 8 0.2498 0.2932 0.2507 1
O O8 2 0.0000 0.0000 0.5000 1
O O9 2 0.0000 0.5000 0.0000 1
O O10 2 0.0000 0.5000 0.5000 1
] | 0.089 | 0.013 | 0.0589 | 0.0188 |
MP | Li4SiGe3O10 | data_[Li4Si1Ge3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0645]
_cell_length_b [6.2147]
_cell_length_c [8.1190]
_cell_angle_alpha [89.5302]
_cell_angle_beta [72.2441]
_cell_angle_gamma [89.6192]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4SiGe3O10]
_chemical_formula_sum '[Li4 Si1 Ge3 O10]'
_cell_volume [243.3599]
_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 0.0253 0.3589 0.8843 1
Li Li1 1 0.4154 0.3522 0.1094 1
Li Li2 1 0.5170 0.6447 0.8901 1
Li Li3 1 0.9160 0.6504 0.1001 1
Si Si4 1 0.2321 0.8445 0.7082 1
Ge Ge5 1 0.4391 0.8407 0.2991 1
Ge Ge6 1 0.7287 0.1517 0.7076 1
Ge Ge7 1 0.9399 0.1580 0.2918 1
O O8 1 0.0594 0.0763 0.7340 1
O O9 1 0.1116 0.6649 0.8538 1
O O10 1 0.2702 0.7534 0.5126 1
O O11 1 0.2993 0.0990 0.2721 1
O O12 1 0.4689 0.6556 0.1394 1
O O13 1 0.5417 0.9045 0.7310 1
O O14 1 0.6152 0.3418 0.8647 1
O O15 1 0.7664 0.2602 0.4999 1
O O16 1 0.8009 0.8986 0.2715 1
O O17 1 0.9768 0.3444 0.1304 1
] | 0.0 | 0.054 | 0.0 | 0.0577 |
MP | NdZnAsO | data_[Nd2Zn2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0661]
_cell_length_b [4.0661]
_cell_length_c [9.1099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdZnAsO]
_chemical_formula_sum '[Nd2 Zn2 As2 O2]'
_cell_volume [150.6164]
_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
[
Nd Nd0 2 0.0000 0.5000 0.8705 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
As As2 2 0.0000 0.5000 0.3248 1
O O3 2 0.0000 0.0000 0.0000 1
] | 0.862 | 0.0 | 0.2886 | 0.0 |
MP | K2Re3CS5N | data_[K8Re12C4S20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [11.4775]
_cell_length_b [9.3491]
_cell_length_c [10.3310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [K2Re3CS5N]
_chemical_formula_sum '[K8 Re12 C4 S20 N4]'
_cell_volume [1108.5708]
_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 0.2213 0.0742 1
K K1 4 0.2500 0.0475 0.7500 1
Re Re2 8 0.1147 0.4177 0.3941 1
Re Re3 4 0.0000 0.3379 0.6047 1
C C4 4 0.0000 0.1694 0.7388 1
S S5 8 0.2117 0.3519 0.5932 1
S S6 4 0.0000 0.1985 0.4085 1
S S7 4 0.0000 0.4947 0.7877 1
S S8 4 0.2500 0.2878 0.2500 1
N N9 4 0.0000 0.0825 0.8223 1
] | 1.298 | 0.0 | 0.3644 | 0.0 |
MP | CaDy2(GeO3)4 | data_[Ca4Dy8Ge16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Dy 1.2200 1.7500 1.1310
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [14.2899]
_cell_length_b [14.3186]
_cell_length_c [5.1122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CaDy2(GeO3)4]
_chemical_formula_sum '[Ca4 Dy8 Ge16 O48]'
_cell_volume [1046.0025]
_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
Dy Dy1 4 0.2500 0.0000 0.5000 1
Dy Dy2 4 0.2500 0.2500 0.5000 1
Ge Ge3 16 0.1139 0.1350 0.9988 1
O O4 16 0.1215 0.0553 0.7446 1
O O5 16 0.1938 0.3661 0.2580 1
O O6 8 0.0000 0.1291 0.1567 1
O O7 8 0.1249 0.2500 0.8382 1
] | 3.18 | 0.006 | 0.5621 | 0.0101 |
MP | Al(Ag3S2)3 | data_[Al1Ag9S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6763]
_cell_length_b [7.7917]
_cell_length_c [7.9322]
_cell_angle_alpha [63.2159]
_cell_angle_beta [62.5202]
_cell_angle_gamma [61.2608]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al(Ag3S2)3]
_chemical_formula_sum '[Al1 Ag9 S6]'
_cell_volume [352.7426]
_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
[
Al Al0 1 0.5230 0.4718 0.5016 1
Ag Ag1 1 0.0119 0.4612 0.0413 1
Ag Ag2 1 0.0255 0.0592 0.4105 1
Ag Ag3 1 0.0531 0.4094 0.4976 1
Ag Ag4 1 0.1088 0.8339 0.7849 1
Ag Ag5 1 0.2537 0.7788 0.1498 1
Ag Ag6 1 0.2879 0.1497 0.8409 1
Ag Ag7 1 0.4566 0.0227 0.4869 1
Ag Ag8 1 0.6948 0.4121 0.9492 1
Ag Ag9 1 0.8290 0.7757 0.2528 1
S S10 1 0.1645 0.5924 0.6283 1
S S11 1 0.2777 0.2422 0.2248 1
S S12 1 0.6122 0.6185 0.1660 1
S S13 1 0.6407 0.6113 0.6086 1
S S14 1 0.6440 0.1295 0.6020 1
S S15 1 0.9732 0.0436 0.9971 1
] | 0.949 | 0.055 | 0.3055 | 0.0585 |
MP | SrTa2H2O7 | data_[Sr2Ta4H4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9844]
_cell_length_b [3.9844]
_cell_length_c [18.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrTa2H2O7]
_chemical_formula_sum '[Sr2 Ta4 H4 O14]'
_cell_volume [301.5139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ta Ta1 4 0.0000 0.0000 0.3905 1
H H2 4 0.0000 0.0000 0.2404 1
O O3 8 0.0000 0.5000 0.0987 1
O O4 4 0.0000 0.0000 0.2912 1
O O5 2 0.0000 0.0000 0.5000 1
] | 2.24 | 0.086 | 0.4805 | 0.0827 |
MP | VBP2NO9 | data_[V4B4P8N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4771]
_cell_length_b [8.4128]
_cell_length_c [9.5660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VBP2NO9]
_chemical_formula_sum '[V4 B4 P8 N4 O36]'
_cell_volume [739.2025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2163 0.6310 0.9357 1
B B1 4 0.3320 0.0590 0.6957 1
P P2 4 0.0816 0.5655 0.2088 1
P P3 4 0.4212 0.7450 0.7232 1
N N4 4 0.1780 0.0981 0.0549 1
O O5 4 0.0731 0.5027 0.8107 1
O O6 4 0.0942 0.6535 0.0682 1
O O7 4 0.1150 0.6779 0.3375 1
O O8 4 0.1914 0.0774 0.7321 1
O O9 4 0.3019 0.0300 0.5365 1
O O10 4 0.3374 0.6346 0.8044 1
O O11 4 0.3575 0.7272 0.5596 1
O O12 4 0.4138 0.5796 0.2705 1
O O13 4 0.4149 0.2034 0.7349 1
] | 1.364 | 0.411 | 0.3743 | 0.2595 |
MP | Ta3Bi7O18 | data_[Ta6Bi14O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7036]
_cell_length_b [7.6777]
_cell_length_c [16.7835]
_cell_angle_alpha [103.1729]
_cell_angle_beta [93.9502]
_cell_angle_gamma [90.0689]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta3Bi7O18]
_chemical_formula_sum '[Ta6 Bi14 O36]'
_cell_volume [838.9625]
_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 1 0.0950 0.8156 0.1222 1
Ta Ta1 1 0.1004 0.3112 0.1183 1
Ta Ta2 1 0.4971 0.0018 0.5006 1
Ta Ta3 1 0.5026 0.4979 0.4983 1
Ta Ta4 1 0.8622 0.1991 0.8955 1
Ta Ta5 1 0.8646 0.6972 0.8970 1
Bi Bi6 1 0.0264 0.7454 0.5009 1
Bi Bi7 1 0.1417 0.1107 0.7222 1
Bi Bi8 1 0.1477 0.6113 0.7235 1
Bi Bi9 1 0.2910 0.1623 0.3238 1
Bi Bi10 1 0.3021 0.6484 0.2944 1
Bi Bi11 1 0.3360 0.4543 0.9069 1
Bi Bi12 1 0.3941 0.9506 0.8963 1
Bi Bi13 1 0.5767 0.0575 0.1182 1
Bi Bi14 1 0.6372 0.5681 0.1108 1
Bi Bi15 1 0.6733 0.3565 0.7081 1
Bi Bi16 1 0.6737 0.8392 0.6825 1
Bi Bi17 1 0.8036 0.8991 0.3223 1
Bi Bi18 1 0.8049 0.3924 0.2925 1
Bi Bi19 1 0.9674 0.2588 0.5063 1
O O20 1 0.0005 0.6770 0.3523 1
O O21 1 0.0373 0.5737 0.1426 1
O O22 1 0.1324 0.3342 0.2425 1
O O23 1 0.1342 0.9152 0.2429 1
O O24 1 0.1464 0.0526 0.0999 1
O O25 1 0.1636 0.1468 0.8658 1
O O26 1 0.1638 0.7222 0.8641 1
O O27 1 0.2157 0.4577 0.5084 1
O O28 1 0.2215 0.0577 0.5135 1
O O29 1 0.3251 0.3929 0.7766 1
O O30 1 0.3711 0.3595 0.1041 1
O O31 1 0.3750 0.7584 0.1085 1
O O32 1 0.4057 0.8864 0.7684 1
O O33 1 0.4432 0.8989 0.3761 1
O O34 1 0.4484 0.4875 0.3780 1
O O35 1 0.4674 0.7648 0.5279 1
O O36 1 0.5545 0.2369 0.4723 1
O O37 1 0.5604 0.1356 0.2467 1
O O38 1 0.5702 0.5173 0.6197 1
O O39 1 0.5821 0.2506 0.9062 1
O O40 1 0.5853 0.6579 0.9103 1
O O41 1 0.5982 0.0985 0.6153 1
O O42 1 0.6372 0.6159 0.2407 1
O O43 1 0.7923 0.9386 0.4661 1
O O44 1 0.7939 0.8591 0.1423 1
O O45 1 0.7962 0.5306 0.4839 1
O O46 1 0.7970 0.2869 0.1497 1
O O47 1 0.8060 0.9543 0.9081 1
O O48 1 0.8330 0.6698 0.7684 1
O O49 1 0.8356 0.0956 0.7693 1
O O50 1 0.9106 0.4341 0.8675 1
O O51 1 0.9623 0.1784 0.3702 1
O O52 1 0.9748 0.2836 0.0062 1
O O53 1 0.9841 0.3358 0.6688 1
O O54 1 0.9873 0.7233 0.0046 1
O O55 1 0.9922 0.8285 0.6411 1
] | 2.639 | 0.002 | 0.5181 | 0.0042 |
MP | Cu2As9P3S9I2 | data_[Cu8As36P12S36I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4540]
_cell_length_b [14.1697]
_cell_length_c [16.3509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2As9P3S9I2]
_chemical_formula_sum '[Cu8 As36 P12 S36 I8]'
_cell_volume [2882.3254]
_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
[
Cu Cu0 4 0.2831 0.2227 0.1830 1
Cu Cu1 4 0.3045 0.2374 0.9207 1
As As2 4 0.0311 0.7094 0.3084 1
As As3 4 0.0576 0.6229 0.7631 1
As As4 4 0.1371 0.7445 0.1845 1
As As5 4 0.1648 0.5804 0.4838 1
As As6 4 0.1676 0.5327 0.9861 1
As As7 4 0.3304 0.5939 0.0655 1
As As8 4 0.3371 0.6385 0.5524 1
As As9 4 0.3421 0.5396 0.4253 1
As As10 4 0.3524 0.0098 0.4424 1
P P11 4 0.1361 0.2321 0.8633 1
P P12 4 0.2792 0.1360 0.6166 1
P P13 4 0.2920 0.0934 0.1004 1
S S14 4 0.0063 0.7248 0.0836 1
S S15 4 0.0979 0.0996 0.8129 1
S S16 4 0.1302 0.0942 0.5656 1
S S17 4 0.1337 0.1781 0.2582 1
S S18 4 0.1375 0.0505 0.0606 1
S S19 4 0.3459 0.0133 0.6693 1
S S20 4 0.3639 0.5270 0.6521 1
S S21 4 0.3729 0.1040 0.9883 1
S S22 4 0.3742 0.1501 0.5116 1
I I23 4 0.2806 0.7219 0.8755 1
I I24 4 0.4346 0.2329 0.2995 1
] | 2.086 | 0.0 | 0.4645 | 0.0 |
MP | SiPAu | data_[Si3P3Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5188]
_cell_length_b [3.5188]
_cell_length_c [17.3858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SiPAu]
_chemical_formula_sum '[Si3 P3 Au3]'
_cell_volume [186.4334]
_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
[
Si Si0 3 0.0000 0.0000 0.2721 1
P P1 3 0.0000 0.0000 0.9987 1
Au Au2 3 0.0000 0.0000 0.1365 1
] | 0.983 | 0.0 | 0.3118 | 0.0 |
MP | Sr2ZnPb | data_[Sr8Zn4Pb4]
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
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0985]
_cell_length_b [8.0985]
_cell_length_c [8.0985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2ZnPb]
_chemical_formula_sum '[Sr8 Zn4 Pb4]'
_cell_volume [531.1411]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
] | 0.054 | 0.021 | 0.04 | 0.0275 |
MP | Cs3Nd(PS4)2 | data_[Cs12Nd4P8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6999]
_cell_length_b [7.0432]
_cell_length_c [20.3894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.9379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Nd(PS4)2]
_chemical_formula_sum '[Cs12 Nd4 P8 S32]'
_cell_volume [1728.7055]
_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 0.0835 0.2446 0.4744 1
Cs Cs1 4 0.3454 0.7425 0.6218 1
Cs Cs2 4 0.4340 0.7476 0.8868 1
Nd Nd3 4 0.1476 0.2312 0.2703 1
P P4 4 0.1532 0.7259 0.8702 1
P P5 4 0.3061 0.2456 0.7231 1
S S6 4 0.0439 0.6637 0.7409 1
S S7 4 0.0581 0.7493 0.4065 1
S S8 4 0.2034 0.0142 0.6855 1
S S9 4 0.2074 0.0143 0.1832 1
S S10 4 0.2461 0.5328 0.4033 1
S S11 4 0.2581 0.0045 0.4272 1
S S12 4 0.3849 0.2395 0.6745 1
S S13 4 0.4042 0.2500 0.3544 1
] | 2.364 | 0.0 | 0.4927 | 0.0 |
MP | MnH11C5NO6 | data_[Mn4H44C20N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.1726]
_cell_length_b [8.3626]
_cell_length_c [12.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MnH11C5NO6]
_chemical_formula_sum '[Mn4 H44 C20 N4 O24]'
_cell_volume [934.2974]
_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 0.0296 0.9962 0.9998 1
H H1 4 0.0054 0.6746 0.2855 1
H H2 4 0.0153 0.9294 0.2570 1
H H3 4 0.0626 0.5087 0.3646 1
H H4 4 0.0794 0.5239 0.1119 1
H H5 4 0.1161 0.6521 0.7755 1
H H6 4 0.1515 0.3683 0.1958 1
H H7 4 0.1700 0.4945 0.6940 1
H H8 4 0.1734 0.7081 0.5352 1
H H9 4 0.1958 0.4863 0.8319 1
H H10 4 0.2273 0.5641 0.2008 1
H H11 4 0.2461 0.2302 0.4533 1
C C12 4 0.0142 0.9423 0.7499 1
C C13 4 0.0225 0.5452 0.2835 1
C C14 4 0.1258 0.4962 0.1927 1
C C15 4 0.1947 0.2831 0.5275 1
C C16 4 0.2366 0.7703 0.4705 1
N N17 4 0.1253 0.5284 0.7698 1
O O18 4 0.0095 0.8782 0.6560 1
O O19 4 0.0505 0.8693 0.8378 1
O O20 4 0.0802 0.2194 0.5645 1
O O21 4 0.1469 0.2073 0.9361 1
O O22 4 0.1844 0.9028 0.4354 1
O O23 4 0.2423 0.9057 0.0684 1
] | 3.562 | 0.111 | 0.5894 | 0.1005 |
MP | NaHo2F7 | data_[Na1Ho2F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0555]
_cell_length_b [4.0776]
_cell_length_c [9.2364]
_cell_angle_alpha [89.8805]
_cell_angle_beta [88.2449]
_cell_angle_gamma [68.0898]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaHo2F7]
_chemical_formula_sum '[Na1 Ho2 F7]'
_cell_volume [141.6328]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.9866 0.9955 0.9918 1
Ho Ho1 1 0.3891 0.3634 0.3233 1
Ho Ho2 1 0.6561 0.7242 0.6609 1
F F3 1 0.0412 0.9801 0.7195 1
F F4 1 0.3349 0.2978 0.0978 1
F F5 1 0.3847 0.8720 0.4302 1
F F6 1 0.3967 0.3355 0.6260 1
F F7 1 0.6636 0.6503 0.8842 1
F F8 1 0.8942 0.3860 0.4381 1
F F9 1 0.9196 0.8899 0.2449 1
] | 5.828 | 0.158 | 0.7117 | 0.1311 |
MP | ZnAgAu2 | data_[Zn2Ag2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1733]
_cell_length_b [11.1588]
_cell_length_c [15.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnAgAu2]
_chemical_formula_sum '[Zn2 Ag2 Au4]'
_cell_volume [1791.3236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2379 0.0000 0.0000 1
] | 1.691 | 1.123 | 0.4188 | 0.4852 |
MP | KGeBr3 | data_[K2Ge2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9876]
_cell_length_b [7.6457]
_cell_length_c [8.6236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KGeBr3]
_chemical_formula_sum '[K2 Ge2 Br6]'
_cell_volume [370.3879]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1607 0.2500 0.8140 1
Ge Ge1 2 0.4054 0.2500 0.3816 1
Br Br2 4 0.3340 0.5001 0.1765 1
Br Br3 2 0.0096 0.7500 0.6048 1
] | 2.903 | 0.0 | 0.5404 | 0.0 |
MP | Li3Mo2(PO4)3 | data_[Li12Mo8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3935]
_cell_length_b [5.4800]
_cell_length_c [19.3628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Mo2(PO4)3]
_chemical_formula_sum '[Li12 Mo8 P12 O48]'
_cell_volume [890.6138]
_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 0.0002 0.0000 0.8359 1
Li Li1 4 0.1658 0.5000 0.7611 1
Li Li2 4 0.1681 0.5000 0.0892 1
Mo Mo3 4 0.0035 0.0000 0.3289 1
Mo Mo4 2 0.0000 0.0000 0.0000 1
Mo Mo5 2 0.0000 0.0000 0.5000 1
P P6 4 0.1478 0.5000 0.5877 1
P P7 4 0.1479 0.5000 0.9198 1
P P8 4 0.1531 0.5000 0.2479 1
O O9 8 0.0321 0.2731 0.9202 1
O O10 8 0.0359 0.2728 0.2498 1
O O11 8 0.0371 0.2647 0.5850 1
O O12 4 0.2380 0.5000 0.6570 1
O O13 4 0.2441 0.0000 0.6865 1
O O14 4 0.2456 0.0000 0.4755 1
O O15 4 0.2459 0.5000 0.9881 1
O O16 4 0.2472 0.0000 0.1436 1
O O17 4 0.2485 0.0000 0.8176 1
] | 2.727 | 0.027 | 0.5257 | 0.0335 |
MP | Li2VO2F | data_[Li4V2O4F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.9761]
_cell_length_b [2.9761]
_cell_length_c [14.5180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2VO2F]
_chemical_formula_sum '[Li4 V2 O4 F2]'
_cell_volume [111.3579]
_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 0.3333 0.6667 0.6615 1
Li Li1 1 0.0000 0.0000 0.0000 1
Li Li2 1 0.0000 0.0000 0.5000 1
V V3 2 0.3333 0.6667 0.1686 1
O O4 2 0.0000 0.0000 0.2464 1
O O5 2 0.3333 0.6667 0.9091 1
F F6 2 0.3333 0.6667 0.4190 1
] | 1.825 | 0.01 | 0.4351 | 0.0152 |
MP | HoMnO3 | data_[Ho12Mn12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.8716]
_cell_length_b [5.6123]
_cell_length_c [12.5438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HoMnO3]
_chemical_formula_sum '[Ho12 Mn12 O36]'
_cell_volume [765.3650]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1668 0.4663 0.2869 1
Ho Ho1 4 0.0000 0.0275 0.8391 1
Mn Mn2 8 0.1793 0.1368 0.0217 1
Mn Mn3 4 0.0000 0.4005 0.5420 1
O O4 8 0.1507 0.1675 0.7475 1
O O5 8 0.1613 0.4558 0.0908 1
O O6 8 0.2037 0.1446 0.4242 1
O O7 4 0.0000 0.0188 0.5289 1
O O8 4 0.0000 0.2874 0.2496 1
O O9 4 0.0000 0.4126 0.9175 1
] | 0.494 | 0.316 | 0.2034 | 0.2165 |
MP | Ba(BO2)5 | data_[Ba2B10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8880]
_cell_length_b [6.9276]
_cell_length_c [9.6532]
_cell_angle_alpha [79.1960]
_cell_angle_beta [87.4784]
_cell_angle_gamma [60.6817]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba(BO2)5]
_chemical_formula_sum '[Ba2 B10 O20]'
_cell_volume [393.8892]
_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 0.1851 0.1011 0.6481 1
B B1 2 0.1281 0.2491 0.2960 1
B B2 2 0.1836 0.1285 0.0689 1
B B3 2 0.2931 0.5093 0.6581 1
B B4 2 0.3230 0.8252 0.2973 1
B B5 2 0.3875 0.4297 0.3230 1
O O6 2 0.0698 0.5829 0.6402 1
O O7 2 0.0893 0.2993 0.1429 1
O O8 2 0.1547 0.1544 0.9255 1
O O9 2 0.1729 0.0172 0.3613 1
O O10 2 0.2466 0.6541 0.3202 1
O O11 2 0.3060 0.8027 0.9588 1
O O12 2 0.3205 0.9092 0.1432 1
O O13 2 0.3297 0.2654 0.3340 1
O O14 2 0.3792 0.6480 0.6771 1
O O15 2 0.4411 0.2889 0.6479 1
] | 0.602 | 0.156 | 0.2312 | 0.1299 |
MP | KAs3(PbO3)4 | data_[K2As6Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3304]
_cell_length_b [10.3304]
_cell_length_c [7.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KAs3(PbO3)4]
_chemical_formula_sum '[K2 As6 Pb8 O24]'
_cell_volume [695.5452]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.9845 1
As As1 6 0.0163 0.6257 0.7538 1
Pb Pb2 6 0.0002 0.2602 0.7499 1
Pb Pb3 2 0.3333 0.6667 0.4829 1
O O4 6 0.0851 0.7403 0.5697 1
O O5 6 0.0881 0.7474 0.9306 1
O O6 6 0.0964 0.5124 0.7465 1
O O7 6 0.1752 0.4792 0.2604 1
] | 3.473 | 0.0 | 0.5833 | 0.0 |
MP | Zr(AsO5)2 | data_[Zr2As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6524]
_cell_length_b [6.9703]
_cell_length_c [13.1123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Zr(AsO5)2]
_chemical_formula_sum '[Zr2 As4 O20]'
_cell_volume [504.6032]
_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 0.2952 0.2553 0.1295 1
As As1 2 0.0950 0.6463 0.6971 1
As As2 2 0.3056 0.7529 0.0551 1
O O3 2 0.0237 0.8330 0.3100 1
O O4 2 0.0518 0.7493 0.9567 1
O O5 2 0.1401 0.6758 0.5328 1
O O6 2 0.1532 0.2516 0.2728 1
O O7 2 0.2496 0.8245 0.3277 1
O O8 2 0.3055 0.9526 0.1298 1
O O9 2 0.3112 0.5550 0.1325 1
O O10 2 0.3414 0.6104 0.5208 1
O O11 2 0.3554 0.7423 0.7671 1
O O12 2 0.4442 0.2545 0.9985 1
] | 0.537 | 0.379 | 0.2148 | 0.2456 |
MP | Th(BO2)4 | data_[Th4B16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2708]
_cell_length_b [4.2322]
_cell_length_c [7.3517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Th(BO2)4]
_chemical_formula_sum '[Th4 B16 O32]'
_cell_volume [459.6970]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.1880 0.7500 1
B B1 8 0.1412 0.3115 0.4910 1
B B2 8 0.1961 0.1967 0.2039 1
O O3 8 0.0520 0.2383 0.4858 1
O O4 8 0.1329 0.1968 0.2966 1
O O5 8 0.1571 0.3492 0.0093 1
O O6 8 0.2161 0.1452 0.6672 1
] | 4.429 | 0.016 | 0.6429 | 0.0221 |
MP | PtBr3N2 | data_[Pt4Br12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [8.7168]
_cell_length_b [8.8373]
_cell_length_c [13.5802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [PtBr3N2]
_chemical_formula_sum '[Pt4 Br12 N8]'
_cell_volume [1046.1250]
_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
[
Pt Pt0 2 0.0000 0.0000 0.1243 1
Pt Pt1 2 0.0000 0.0000 0.6246 1
Br Br2 4 0.2140 0.5000 0.3752 1
Br Br3 4 0.2169 0.5000 0.8752 1
Br Br4 2 0.0000 0.0000 0.3061 1
Br Br5 2 0.0000 0.0000 0.9427 1
N N6 4 0.0000 0.2026 0.6253 1
N N7 4 0.0000 0.2298 0.1265 1
] | 0.001 | 1.666 | 0.0017 | 0.5994 |
MP | TmPO4 | data_[Tm4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.8789]
_cell_length_b [6.8789]
_cell_length_c [5.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TmPO4]
_chemical_formula_sum '[Tm4 P4 O16]'
_cell_volume [283.6355]
_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
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.1758 0.8374 1
] | 5.722 | 0.0 | 0.7071 | 0.0 |
MP | Li2Ti3FeO8 | data_[Li24Ti36Fe12O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [12.0217]
_cell_length_b [12.0217]
_cell_length_c [14.7888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Li2Ti3FeO8]
_chemical_formula_sum '[Li24 Ti36 Fe12 O96]'
_cell_volume [1850.9482]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0001 0.4995 0.1249 1
Li Li1 6 0.0000 0.0000 0.1266 1
Ti Ti2 18 0.0789 0.9111 0.6641 1
Ti Ti3 9 -0.0000 0.4985 0.5000 1
Ti Ti4 9 0.0000 0.2473 0.0000 1
Fe Fe5 9 0.0000 0.7491 0.0000 1
Fe Fe6 3 0.0000 0.0000 0.5000 1
O O7 18 0.0104 0.4946 0.2624 1
O O8 18 0.0186 0.2599 0.7462 1
O O9 18 0.0201 0.7680 0.7522 1
O O10 18 0.0747 0.9198 0.4023 1
O O11 18 0.0823 0.1843 0.9178 1
O O12 6 0.0000 0.0000 0.2632 1
] | 1.964 | 0.004 | 0.4511 | 0.0073 |
MP | Ce2ThO6 | data_[Ce2Th1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9069]
_cell_length_b [3.9069]
_cell_length_c [9.5401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce2ThO6]
_chemical_formula_sum '[Ce2 Th1 O6]'
_cell_volume [126.1092]
_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
[
Ce Ce0 2 0.3333 0.6667 0.6628 1
Th Th1 1 0.0000 0.0000 0.0000 1
O O2 2 0.0000 0.0000 0.2553 1
O O3 2 0.3333 0.6667 0.9128 1
O O4 2 0.3333 0.6667 0.4179 1
] | 2.02 | 0.006 | 0.4573 | 0.0101 |
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