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 | SrMn(GeO3)2 | data_[Sr4Mn4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5334]
_cell_length_b [9.5256]
_cell_length_c [5.6089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrMn(GeO3)2]
_chemical_formula_sum '[Sr4 Mn4 Ge8 O24]'
_cell_volume [543.7089]
_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 0.1911 0.7500 1
Mn Mn1 4 0.0000 0.4066 0.2500 1
Ge Ge2 8 0.2178 0.0958 0.2796 1
O O3 8 0.1107 0.4125 0.6391 1
O O4 8 0.1413 0.2543 0.1803 1
O O5 8 0.1459 0.0212 0.5147 1
] | 1.599 | 0.0 | 0.4069 | 0.0 |
MP | GdTa3O9 | data_[Gd4Ta12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5249]
_cell_length_b [7.6675]
_cell_length_c [12.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GdTa3O9]
_chemical_formula_sum '[Gd4 Ta12 O36]'
_cell_volume [633.4064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0545 0.2500 0.4664 1
Ta Ta1 8 0.2099 0.0025 0.7138 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0204 0.0390 0.8436 1
O O4 8 0.0985 0.0306 0.3326 1
O O5 8 0.2088 0.5328 0.5385 1
O O6 4 0.0737 0.7500 0.9769 1
O O7 4 0.1752 0.2500 0.6741 1
O O8 4 0.2032 0.7500 0.6979 1
] | 2.599 | 0.024 | 0.5145 | 0.0305 |
MP | Ba38Na58Li26N | data_[Ba152Na232Li104N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [27.3053]
_cell_length_b [27.3053]
_cell_length_c [27.3053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba38Na58Li26N]
_chemical_formula_sum '[Ba152 Na232 Li104 N4]'
_cell_volume [20358.2324]
_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 48 0.0031 0.1882 0.8118 1
Ba Ba1 48 0.0446 0.1591 0.6591 1
Ba Ba2 16 0.0931 0.4069 0.0931 1
Ba Ba3 16 0.0943 0.0943 0.9057 1
Ba Ba4 16 0.1558 0.1558 0.1558 1
Ba Ba5 4 0.0000 0.0000 0.0000 1
Ba Ba6 4 0.2500 0.2500 0.2500 1
Na Na7 48 0.0471 0.0471 0.1393 1
Na Na8 48 0.0502 0.0502 0.7676 1
Na Na9 48 0.0780 0.0780 0.2629 1
Na Na10 48 0.1055 0.2034 0.2966 1
Na Na11 24 0.0000 0.0000 0.3403 1
Na Na12 16 0.0498 0.0498 0.5498 1
Li Li13 48 0.1346 0.1346 0.7760 1
Li Li14 24 0.1106 0.2500 0.7500 1
Li Li15 16 0.1921 0.3079 0.8079 1
Li Li16 16 0.2103 0.2897 0.7103 1
N N17 4 0.2500 0.2500 0.7500 1
] | 0.024 | 0.011 | 0.0212 | 0.0164 |
MP | NdFeO3 | data_[Nd4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6971]
_cell_length_b [7.8637]
_cell_length_c [5.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdFeO3]
_chemical_formula_sum '[Nd4 Fe4 O12]'
_cell_volume [246.4073]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0566 0.2500 0.9860 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2029 0.5501 0.2027 1
O O3 4 0.0287 0.7500 0.5947 1
] | 1.735 | 0.0 | 0.4242 | 0.0 |
MP | Ba4Ge2Pb(Se4Br)2 | data_[Ba8Ge4Pb2Se16Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.6567]
_cell_length_b [12.6292]
_cell_length_c [9.1974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ba4Ge2Pb(Se4Br)2]
_chemical_formula_sum '[Ba8 Ge4 Pb2 Se16 Br4]'
_cell_volume [1121.6856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2403 0.0798 0.3952 1
Ba Ba1 4 0.2435 0.5727 0.1006 1
Ge Ge2 2 0.0000 0.3417 0.3045 1
Ge Ge3 2 0.0000 0.8517 0.1905 1
Pb Pb4 2 0.0000 0.7472 0.5440 1
Se Se5 4 0.2031 0.8103 0.3275 1
Se Se6 4 0.2133 0.3119 0.1901 1
Se Se7 2 0.0000 0.0345 0.1272 1
Se Se8 2 0.0000 0.2470 0.5290 1
Se Se9 2 0.0000 0.5311 0.3707 1
Se Se10 2 0.0000 0.7498 0.9733 1
Br Br11 2 0.0000 0.4707 0.8497 1
Br Br12 2 0.0000 0.9782 0.6499 1
] | 1.387 | 0.015 | 0.3777 | 0.021 |
MP | WNO | data_[W3N3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1957]
_cell_length_b [3.1957]
_cell_length_c [14.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [WNO]
_chemical_formula_sum '[W3 N3 O3]'
_cell_volume [126.8295]
_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
[
W W0 3 0.0000 0.0000 0.0052 1
N N1 3 0.0000 0.0000 0.7307 1
O O2 3 0.0000 0.0000 0.2640 1
] | 0.077 | 0.757 | 0.0527 | 0.3849 |
MP | KNb3O8 | data_[K4Nb12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8464]
_cell_length_b [21.7537]
_cell_length_c [9.1049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KNb3O8]
_chemical_formula_sum '[K4 Nb12 O32]'
_cell_volume [761.8367]
_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 0.0166 0.7500 1
Nb Nb1 8 0.0000 0.3679 0.5595 1
Nb Nb2 4 0.0000 0.2427 0.2500 1
O O3 8 0.0000 0.1573 0.0923 1
O O4 8 0.0000 0.2965 0.0944 1
O O5 8 0.0000 0.4310 0.0645 1
O O6 4 0.0000 0.2847 0.7500 1
O O7 4 0.0000 0.4132 0.7500 1
] | 2.475 | 0.0 | 0.5032 | 0.0 |
MP | WC4(BrO2)2 | data_[W4C16Br8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7586]
_cell_length_b [9.0928]
_cell_length_c [9.4987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [WC4(BrO2)2]
_chemical_formula_sum '[W4 C16 Br8 O16]'
_cell_volume [1021.6276]
_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
[
W W0 4 0.0897 0.5000 0.7718 1
C C1 8 0.0874 0.3186 0.8982 1
C C2 4 0.2162 0.5000 0.7331 1
C C3 4 0.2385 0.5000 0.0160 1
Br Br4 4 0.0000 0.2971 0.5000 1
Br Br5 4 0.1107 0.5000 0.2805 1
O O6 8 0.0850 0.2163 0.9683 1
O O7 4 0.1797 0.0000 0.8388 1
O O8 4 0.2129 0.0000 0.2846 1
] | 2.063 | 0.439 | 0.462 | 0.2713 |
MP | HoH2ClO2 | data_[Ho2H4Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1830]
_cell_length_b [3.6187]
_cell_length_c [6.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HoH2ClO2]
_chemical_formula_sum '[Ho2 H4 Cl2 O4]'
_cell_volume [142.0845]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.2872 0.2500 0.1145 1
H H1 2 0.1261 0.7500 0.7696 1
H H2 2 0.3445 0.2500 0.6946 1
Cl Cl3 2 0.2324 0.7500 0.4298 1
O O4 2 0.1044 0.7500 0.9097 1
O O5 2 0.4474 0.2500 0.8379 1
] | 4.703 | 0.0 | 0.6578 | 0.0 |
MP | Ca6Ti5AlSi6O29F | data_[Ca12Ti10Al2Si12O58F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4778]
_cell_length_b [5.4774]
_cell_length_c [39.1686]
_cell_angle_alpha [92.0265]
_cell_angle_beta [92.0459]
_cell_angle_gamma [105.9258]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca6Ti5AlSi6O29F]
_chemical_formula_sum '[Ca12 Ti10 Al2 Si12 O58 F2]'
_cell_volume [1128.1442]
_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 1 0.2010 0.5359 0.7924 1
Ca Ca1 1 0.2081 0.5449 0.4591 1
Ca Ca2 1 0.2088 0.5436 0.1253 1
Ca Ca3 1 0.2937 0.9623 0.0411 1
Ca Ca4 1 0.2947 0.9581 0.3758 1
Ca Ca5 1 0.2958 0.9590 0.7098 1
Ca Ca6 1 0.7082 0.0447 0.2924 1
Ca Ca7 1 0.7083 0.0457 0.6259 1
Ca Ca8 1 0.7092 0.0397 0.9542 1
Ca Ca9 1 0.7808 0.4547 0.8721 1
Ca Ca10 1 0.7945 0.4583 0.2090 1
Ca Ca11 1 0.7951 0.4582 0.5425 1
Ti Ti12 1 0.0011 0.0088 0.5019 1
Ti Ti13 1 0.0019 0.0095 0.1686 1
Ti Ti14 1 0.2587 0.2512 0.2519 1
Ti Ti15 1 0.2592 0.2515 0.5854 1
Ti Ti16 1 0.5009 0.5083 0.3352 1
Ti Ti17 1 0.5014 0.5096 0.6690 1
Ti Ti18 1 0.5063 0.5209 0.0020 1
Ti Ti19 1 0.7558 0.7491 0.7533 1
Ti Ti20 1 0.7584 0.7510 0.4185 1
Ti Ti21 1 0.7619 0.7534 0.0852 1
Al Al22 1 0.2520 0.2506 0.9155 1
Al Al23 1 0.9983 0.9908 0.8330 1
Si Si24 1 0.0582 0.6912 0.2915 1
Si Si25 1 0.0583 0.6918 0.6251 1
Si Si26 1 0.0610 0.6898 0.9554 1
Si Si27 1 0.4378 0.8086 0.8752 1
Si Si28 1 0.4413 0.8081 0.5415 1
Si Si29 1 0.4413 0.8082 0.2081 1
Si Si30 1 0.5557 0.1867 0.7942 1
Si Si31 1 0.5581 0.1913 0.4582 1
Si Si32 1 0.5583 0.1912 0.1247 1
Si Si33 1 0.9401 0.3085 0.0402 1
Si Si34 1 0.9412 0.3081 0.3748 1
Si Si35 1 0.9415 0.3078 0.7089 1
O O36 1 0.0027 0.5840 0.0622 1
O O37 1 0.0052 0.5839 0.3963 1
O O38 1 0.0052 0.5833 0.7306 1
O O39 1 0.0066 0.4124 0.9344 1
O O40 1 0.0432 0.9110 0.2643 1
O O41 1 0.0434 0.9112 0.5978 1
O O42 1 0.0521 0.1944 0.5411 1
O O43 1 0.0523 0.1954 0.2078 1
O O44 1 0.0543 0.9263 0.9311 1
O O45 1 0.1608 0.2931 0.3476 1
O O46 1 0.1611 0.2944 0.6814 1
O O47 1 0.1629 0.7541 0.8535 1
O O48 1 0.1652 0.7454 0.1864 1
O O49 1 0.1653 0.7451 0.5197 1
O O50 1 0.1661 0.2956 0.0140 1
O O51 1 0.3272 0.2011 0.8198 1
O O52 1 0.3331 0.7519 0.9789 1
O O53 1 0.3338 0.7552 0.3129 1
O O54 1 0.3340 0.7557 0.6466 1
O O55 1 0.3364 0.2039 0.4848 1
O O56 1 0.3368 0.2039 0.1514 1
O O57 1 0.4440 0.3026 0.6247 1
O O58 1 0.4446 0.5740 0.9010 1
O O59 1 0.4448 0.3020 0.2911 1
O O60 1 0.4539 0.5865 0.2348 1
O O61 1 0.4540 0.5864 0.5682 1
O O62 1 0.4950 0.9151 0.4364 1
O O63 1 0.4956 0.0851 0.8981 1
O O64 1 0.4959 0.9148 0.1030 1
O O65 1 0.4959 0.9138 0.7712 1
O O66 1 0.5052 0.0839 0.2296 1
O O67 1 0.5053 0.0838 0.5631 1
O O68 1 0.5430 0.4109 0.4309 1
O O69 1 0.5441 0.4124 0.0976 1
O O70 1 0.5493 0.4091 0.7665 1
O O71 1 0.5517 0.6926 0.7087 1
O O72 1 0.5520 0.6947 0.3744 1
O O73 1 0.5527 0.6993 0.0408 1
O O74 1 0.6609 0.7932 0.5143 1
O O75 1 0.6617 0.7936 0.1810 1
O O76 1 0.6645 0.2474 0.0184 1
O O77 1 0.6652 0.2450 0.3530 1
O O78 1 0.6657 0.2459 0.6868 1
O O79 1 0.6749 0.8102 0.8504 1
O O80 1 0.8306 0.6916 0.9821 1
O O81 1 0.8337 0.2461 0.8157 1
O O82 1 0.8337 0.2552 0.4796 1
O O83 1 0.8339 0.2551 0.1462 1
O O84 1 0.8362 0.7045 0.6518 1
O O85 1 0.8364 0.7038 0.3182 1
O O86 1 0.9434 0.8052 0.7925 1
O O87 1 0.9445 0.8020 0.4577 1
O O88 1 0.9476 0.8031 0.1243 1
O O89 1 0.9502 0.0862 0.0673 1
O O90 1 0.9539 0.0864 0.4015 1
O O91 1 0.9546 0.0858 0.7354 1
O O92 1 0.9951 0.4151 0.2697 1
O O93 1 0.9953 0.4157 0.6032 1
F F94 1 0.0564 0.1931 0.8749 1
F F95 1 0.4398 0.2963 0.9563 1
] | 2.485 | 0.007 | 0.5042 | 0.0115 |
MP | KAuCl4 | data_[K4Au4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1050]
_cell_length_b [6.5533]
_cell_length_c [12.5063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAuCl4]
_chemical_formula_sum '[K4 Au4 Cl16]'
_cell_volume [741.1926]
_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 0.2134 0.0492 0.1839 1
Au Au1 2 0.0000 0.0000 0.5000 1
Au Au2 2 0.5000 0.0000 0.5000 1
Cl Cl3 4 0.0934 0.5477 0.1793 1
Cl Cl4 4 0.1230 0.7088 0.4528 1
Cl Cl5 4 0.3348 0.2497 0.9305 1
Cl Cl6 4 0.4933 0.6507 0.8314 1
] | 1.421 | 0.0 | 0.3826 | 0.0 |
MP | MgAs2(XeF8)2 | data_[Mg2As4Xe4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.2658]
_cell_length_b [15.5728]
_cell_length_c [5.4562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MgAs2(XeF8)2]
_chemical_formula_sum '[Mg2 As4 Xe4 F32]'
_cell_volume [787.3004]
_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 0.5000 0.0000 1
As As1 4 0.2438 0.4209 0.5000 1
Xe Xe2 4 0.1644 0.1708 0.0000 1
F F3 8 0.1008 0.4303 0.2696 1
F F4 8 0.1281 0.9117 0.2667 1
F F5 4 0.0025 0.7460 0.0000 1
F F6 4 0.1573 0.5839 0.0000 1
F F7 4 0.2111 0.3098 0.5000 1
F F8 4 0.2424 0.0334 0.5000 1
] | 3.016 | 0.0 | 0.5495 | 0.0 |
MP | LiV3(O2F)2 | data_[Li4V12O16F8]
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 [Pnma]
_cell_length_a [10.2989]
_cell_length_b [8.6609]
_cell_length_c [4.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiV3(O2F)2]
_chemical_formula_sum '[Li4 V12 O16 F8]'
_cell_volume [437.3326]
_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 0.2197 0.7500 0.4558 1
V V1 8 0.1416 0.5751 0.0120 1
V V2 4 0.1005 0.2500 0.5374 1
O O3 8 0.1991 0.0818 0.7450 1
O O4 4 0.0616 0.7500 0.2379 1
O O5 4 0.2326 0.7500 0.8253 1
F F6 8 0.0317 0.0885 0.2338 1
] | 1.452 | 0.069 | 0.387 | 0.0698 |
MP | LiGa(WO4)2 | data_[Li2Ga2W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.4601]
_cell_length_b [5.7378]
_cell_length_c [5.0121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiGa(WO4)2]
_chemical_formula_sum '[Li2 Ga2 W4 O16]'
_cell_volume [272.0081]
_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 0.5000 0.3474 0.2500 1
Ga Ga1 2 0.0000 0.3376 0.2500 1
W W2 4 0.2485 0.1770 0.7605 1
O O3 4 0.1127 0.3805 0.5901 1
O O4 4 0.1297 0.1211 0.0781 1
O O5 4 0.3462 0.1008 0.4410 1
O O6 4 0.3718 0.3783 0.8972 1
] | 3.451 | 0.025 | 0.5818 | 0.0315 |
MP | LiFe2OF5 | data_[Li2Fe4O2F10]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.7475]
_cell_length_b [4.7446]
_cell_length_c [10.3577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe2OF5]
_chemical_formula_sum '[Li2 Fe4 O2 F10]'
_cell_volume [207.6367]
_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 0.9952 0.2507 0.0029 1
Fe Fe1 2 0.3103 0.2390 0.3222 1
Fe Fe2 2 0.6907 0.2284 0.6676 1
O O3 2 0.9728 0.0510 0.1741 1
F F4 2 0.0296 0.4491 0.8315 1
F F5 2 0.3070 0.0604 0.4993 1
F F6 2 0.3849 0.4614 0.1757 1
F F7 2 0.6296 0.0506 0.8304 1
F F8 2 0.6798 0.4365 0.4963 1
] | 2.288 | 0.031 | 0.4853 | 0.0374 |
MP | Gd3Al5O12 | data_[Gd24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.2108]
_cell_length_b [12.2108]
_cell_length_c [12.2108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Gd3Al5O12]
_chemical_formula_sum '[Gd24 Al40 O96]'
_cell_volume [1820.6809]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 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 0.0313 0.0489 0.6485 1
] | 3.461 | 0.0 | 0.5825 | 0.0 |
MP | Cs6Fe2O5 | data_[Cs12Fe4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.5762]
_cell_length_b [12.5270]
_cell_length_c [7.4829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs6Fe2O5]
_chemical_formula_sum '[Cs12 Fe4 O10]'
_cell_volume [706.7797]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3527 0.2435 0.3156 1
Cs Cs1 4 0.3529 0.2134 0.8185 1
Cs Cs2 2 0.2028 0.5000 0.0044 1
Cs Cs3 2 0.4919 0.5000 0.6341 1
Fe Fe4 2 0.0519 0.5000 0.4904 1
Fe Fe5 2 0.1625 0.0000 0.1222 1
O O6 4 0.0530 0.1308 0.0424 1
O O7 4 0.1439 0.3690 0.5901 1
O O8 2 0.3895 0.0000 0.2701 1
] | 0.226 | 0.005 | 0.1182 | 0.0088 |
MP | Ti2CrO5 | data_[Ti8Cr4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3097]
_cell_length_b [5.2001]
_cell_length_c [7.0680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2CrO5]
_chemical_formula_sum '[Ti8 Cr4 O20]'
_cell_volume [357.8304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.1343 0.4830 0.2204 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0834 0.3544 0.9430 1
O O3 8 0.2042 0.1874 0.6705 1
O O4 4 0.0000 0.2079 0.2500 1
] | 0.299 | 0.032 | 0.1444 | 0.0383 |
MP | InGa2Cl7 | data_[In4Ga8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.4131]
_cell_length_b [9.3805]
_cell_length_c [10.9631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [InGa2Cl7]
_chemical_formula_sum '[In4 Ga8 Cl28]'
_cell_volume [1276.5592]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.1121 0.3610 0.8760 1
Ga Ga1 4 0.1163 0.8827 0.7425 1
Ga Ga2 4 0.1763 0.4334 0.4995 1
Cl Cl3 4 0.0142 0.7045 0.6911 1
Cl Cl4 4 0.0223 0.3411 0.5506 1
Cl Cl5 4 0.0345 0.0390 0.8579 1
Cl Cl6 4 0.1584 0.6263 0.3885 1
Cl Cl7 4 0.2093 0.9776 0.5960 1
Cl Cl8 4 0.2164 0.9531 0.1553 1
Cl Cl9 4 0.2427 0.7681 0.8698 1
] | 3.843 | 0.0 | 0.6079 | 0.0 |
MP | Nd6Cd(GeS7)2 | data_[Nd6Cd1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2656]
_cell_length_b [10.2656]
_cell_length_c [5.8210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Nd6Cd(GeS7)2]
_chemical_formula_sum '[Nd6 Cd1 Ge2 S14]'
_cell_volume [531.2508]
_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
[
Nd Nd0 3 0.1038 0.7950 0.2496 1
Nd Nd1 3 0.4613 0.0242 0.7539 1
Cd Cd2 1 0.3333 0.6667 0.5152 1
Ge Ge3 1 0.0000 0.0000 0.6647 1
Ge Ge4 1 0.6667 0.3333 0.1711 1
S S5 3 0.0751 0.5029 0.2818 1
S S6 3 0.1685 0.7584 0.7703 1
S S7 3 0.2288 0.0814 0.5095 1
S S8 3 0.4381 0.2522 0.0137 1
S S9 1 0.0000 0.0000 0.0427 1
S S10 1 0.6667 0.3333 0.5471 1
] | 2.048 | 0.0 | 0.4604 | 0.0 |
MP | Li4V3P8O29 | data_[Li16V12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.9528]
_cell_length_b [9.8021]
_cell_length_c [13.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4V3P8O29]
_chemical_formula_sum '[Li16 V12 P32 O116]'
_cell_volume [2319.2102]
_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 0.0483 0.7264 0.3080 1
Li Li1 4 0.1139 0.2049 0.3089 1
Li Li2 4 0.1142 0.7917 0.8101 1
Li Li3 4 0.1589 0.0687 0.6896 1
V V4 4 0.2162 0.2157 0.5021 1
V V5 4 0.2187 0.7862 0.0063 1
V V6 2 0.0000 0.4286 0.0000 1
V V7 2 0.0000 0.5639 0.5000 1
P P8 4 0.0420 0.2722 0.5938 1
P P9 4 0.0441 0.7244 0.0912 1
P P10 4 0.1152 0.2019 0.0922 1
P P11 4 0.1160 0.7956 0.5925 1
P P12 4 0.1579 0.0690 0.9079 1
P P13 4 0.1581 0.9279 0.4085 1
P P14 4 0.1646 0.5040 0.8781 1
P P15 4 0.1662 0.4985 0.3767 1
O O16 4 0.0002 0.7592 0.1811 1
O O17 4 0.0042 0.2406 0.3190 1
O O18 4 0.0406 0.7043 0.5893 1
O O19 4 0.0434 0.2994 0.0836 1
O O20 4 0.0472 0.5695 0.0740 1
O O21 4 0.0475 0.4296 0.5725 1
O O22 4 0.0914 0.5791 0.4208 1
O O23 4 0.0920 0.4287 0.9246 1
O O24 4 0.1044 0.1021 0.0003 1
O O25 4 0.1059 0.8994 0.5042 1
O O26 4 0.1160 0.8773 0.3223 1
O O27 4 0.1192 0.8772 0.6840 1
O O28 4 0.1200 0.1263 0.1835 1
O O29 4 0.1229 0.1145 0.8162 1
O O30 4 0.1257 0.2103 0.5923 1
O O31 4 0.1282 0.7851 0.0860 1
O O32 4 0.1624 0.3501 0.4166 1
O O33 4 0.1625 0.5053 0.2698 1
O O34 4 0.1649 0.5024 0.7721 1
O O35 4 0.1656 0.6535 0.9195 1
O O36 4 0.1694 0.0849 0.4109 1
O O37 4 0.1696 0.9116 0.9129 1
O O38 4 0.1893 0.7092 0.5743 1
O O39 4 0.1917 0.2853 0.0704 1
O O40 4 0.2387 0.8565 0.4265 1
O O41 4 0.2390 0.1412 0.9273 1
O O42 4 0.2397 0.4262 0.9226 1
O O43 4 0.2432 0.5693 0.4159 1
O O44 2 0.0000 0.2084 0.5000 1
O O45 2 0.0000 0.7923 0.0000 1
] | 0.803 | 0.052 | 0.2766 | 0.056 |
MP | BaVClO3 | data_[Ba4V4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6534]
_cell_length_b [5.3494]
_cell_length_c [7.5438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaVClO3]
_chemical_formula_sum '[Ba4 V4 Cl4 O12]'
_cell_volume [429.9157]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1931 0.2500 0.0981 1
V V1 4 0.0393 0.2500 0.5520 1
Cl Cl2 4 0.1060 0.7500 0.9265 1
O O3 8 0.0935 0.5064 0.4060 1
O O4 4 0.1407 0.2500 0.7177 1
] | 2.393 | 0.0 | 0.4955 | 0.0 |
MP | K3V2(S2O9)2 | data_[K12V8S16O72]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.1804]
_cell_length_b [18.6924]
_cell_length_c [10.0979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K3V2(S2O9)2]
_chemical_formula_sum '[K12 V8 S16 O72]'
_cell_volume [1732.8367]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0806 0.6145 0.3807 1
K K1 2 0.0832 0.6184 0.8583 1
K K2 2 0.2423 0.9963 0.8800 1
K K3 2 0.2573 0.0004 0.3692 1
K K4 2 0.4152 0.3814 0.8894 1
K K5 2 0.4215 0.3795 0.3701 1
V V6 2 0.0330 0.3136 0.6228 1
V V7 2 0.0449 0.3161 0.1219 1
V V8 2 0.4572 0.6789 0.6286 1
V V9 2 0.4680 0.6844 0.1303 1
S S10 2 0.0010 0.9193 0.6261 1
S S11 2 0.0015 0.9216 0.1353 1
S S12 2 0.1335 0.2093 0.8731 1
S S13 2 0.1348 0.2085 0.3780 1
S S14 2 0.3656 0.7870 0.8768 1
S S15 2 0.3683 0.7879 0.3753 1
S S16 2 0.4977 0.0763 0.1120 1
S S17 2 0.4988 0.0758 0.6241 1
O O18 2 0.0392 0.2481 0.7693 1
O O19 2 0.0470 0.2450 0.2724 1
O O20 2 0.0491 0.8729 0.0248 1
O O21 2 0.0518 0.8626 0.5236 1
O O22 2 0.0524 0.8897 0.7574 1
O O23 2 0.0581 0.8847 0.2633 1
O O24 2 0.0622 0.2296 0.5100 1
O O25 2 0.0658 0.2277 0.0044 1
O O26 2 0.0818 0.9892 0.1262 1
O O27 2 0.0822 0.9850 0.5993 1
O O28 2 0.1129 0.1313 0.3670 1
O O29 2 0.1141 0.1328 0.8504 1
O O30 2 0.1553 0.4300 0.8585 1
O O31 2 0.1558 0.4275 0.3793 1
O O32 2 0.1960 0.3445 0.6216 1
O O33 2 0.2107 0.3460 0.1193 1
O O34 2 0.2151 0.7621 0.8865 1
O O35 2 0.2174 0.7624 0.3747 1
O O36 2 0.2831 0.2359 0.8644 1
O O37 2 0.2863 0.2326 0.3767 1
O O38 2 0.2912 0.6490 0.6291 1
O O39 2 0.3049 0.6538 0.1320 1
O O40 2 0.3446 0.5672 0.3688 1
O O41 2 0.3451 0.5700 0.8928 1
O O42 2 0.3875 0.8639 0.8940 1
O O43 2 0.3881 0.8650 0.3903 1
O O44 2 0.4167 0.0103 0.6512 1
O O45 2 0.4205 0.0077 0.1164 1
O O46 2 0.4333 0.7661 0.7468 1
O O47 2 0.4404 0.1148 0.9861 1
O O48 2 0.4407 0.7687 0.2421 1
O O49 2 0.4463 0.1221 0.2255 1
O O50 2 0.4478 0.1332 0.7254 1
O O51 2 0.4488 0.1047 0.4921 1
O O52 2 0.4566 0.7500 0.4784 1
O O53 2 0.4597 0.7500 0.9831 1
] | 1.416 | 0.0 | 0.3819 | 0.0 |
MP | Li4Co3P4(H3O4)6 | data_[Li8Co6P8H36O48]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2021]
_cell_length_b [9.1452]
_cell_length_c [14.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Co3P4(H3O4)6]
_chemical_formula_sum '[Li8 Co6 P8 H36 O48]'
_cell_volume [971.6577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2826 0.5034 0.3559 1
Li Li1 4 0.4475 0.1019 0.2849 1
Co Co2 4 0.0268 0.7439 0.0014 1
Co Co3 2 0.5000 0.0000 0.5000 1
P P4 4 0.1046 0.5225 0.8804 1
P P5 4 0.2552 0.0224 0.0720 1
H H6 4 0.1235 0.0046 0.2006 1
H H7 4 0.1463 0.2499 0.8214 1
H H8 4 0.1562 0.1784 0.7255 1
H H9 4 0.1722 0.6505 0.2048 1
H H10 4 0.2542 0.7297 0.7712 1
H H11 4 0.2749 0.0979 0.6172 1
H H12 4 0.3643 0.2444 0.9502 1
H H13 4 0.4204 0.7404 0.5591 1
H H14 4 0.4565 0.1910 0.6314 1
O O15 4 0.0151 0.1332 0.3817 1
O O16 4 0.0524 0.1414 0.6186 1
O O17 4 0.0819 0.0303 0.1345 1
O O18 4 0.2067 0.1324 0.9934 1
O O19 4 0.2132 0.5364 0.7942 1
O O20 4 0.2259 0.1862 0.7854 1
O O21 4 0.2273 0.5554 0.9677 1
O O22 4 0.2546 0.6335 0.5286 1
O O23 4 0.2704 0.6658 0.2543 1
O O24 4 0.4142 0.0894 0.6238 1
O O25 4 0.4349 0.0572 0.1278 1
O O26 4 0.4665 0.1959 0.4261 1
] | 2.963 | 0.051 | 0.5453 | 0.0552 |
MP | BaSrMn2Al9PbO20 | data_[Ba1Sr1Mn2Al9Pb1O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0317]
_cell_length_b [9.7156]
_cell_length_c [9.7426]
_cell_angle_alpha [72.6162]
_cell_angle_beta [75.4570]
_cell_angle_gamma [75.2034]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSrMn2Al9PbO20]
_chemical_formula_sum '[Ba1 Sr1 Mn2 Al9 Pb1 O20]'
_cell_volume [431.4919]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.9948 0.0033 0.0002 1
Sr Sr1 1 0.2562 0.7234 0.7266 1
Mn Mn2 1 0.0013 0.5048 0.4950 1
Mn Mn3 1 0.4974 0.3650 0.6356 1
Al Al4 1 0.0984 0.5770 0.1527 1
Al Al5 1 0.1121 0.1463 0.5760 1
Al Al6 1 0.3584 0.2862 0.0159 1
Al Al7 1 0.3709 0.0083 0.2882 1
Al Al8 1 0.5004 0.6389 0.3610 1
Al Al9 1 0.6298 0.7117 0.9910 1
Al Al10 1 0.6412 0.9845 0.7128 1
Al Al11 1 0.8858 0.4252 0.8526 1
Al Al12 1 0.9003 0.8468 0.4254 1
Pb Pb13 1 0.7744 0.2774 0.2781 1
O O14 1 0.1362 0.4000 0.1274 1
O O15 1 0.1456 0.1208 0.4009 1
O O16 1 0.2411 0.3104 0.5513 1
O O17 1 0.2449 0.5577 0.3081 1
O O18 1 0.2451 0.3378 0.8446 1
O O19 1 0.2631 0.5739 0.5579 1
O O20 1 0.2666 0.8321 0.3379 1
O O21 1 0.2776 0.6996 0.0066 1
O O22 1 0.2896 0.0018 0.6998 1
O O23 1 0.3267 0.1034 0.1078 1
O O24 1 0.6718 0.8931 0.8957 1
O O25 1 0.7101 0.2976 0.9902 1
O O26 1 0.7237 0.9857 0.2971 1
O O27 1 0.7320 0.6661 0.1670 1
O O28 1 0.7479 0.4445 0.4192 1
O O29 1 0.7497 0.1589 0.6636 1
O O30 1 0.7507 0.6909 0.4476 1
O O31 1 0.7531 0.4538 0.6876 1
O O32 1 0.8460 0.6001 0.8782 1
O O33 1 0.8573 0.8729 0.6004 1
] | 1.233 | 0.0 | 0.3543 | 0.0 |
MP | La(AlBr4)3 | data_[La3Al9Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [10.7578]
_cell_length_b [10.7578]
_cell_length_c [19.1282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [La(AlBr4)3]
_chemical_formula_sum '[La3 Al9 Br36]'
_cell_volume [1917.1386]
_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
[
La La0 3 0.0000 0.7294 0.6667 1
Al Al1 6 0.3028 0.6316 0.7204 1
Al Al2 3 0.0000 0.0999 0.1667 1
Br Br3 6 0.0292 0.2350 0.2673 1
Br Br4 6 0.0750 0.1964 0.8636 1
Br Br5 6 0.0836 0.5848 0.7773 1
Br Br6 6 0.1389 0.7164 0.3493 1
Br Br7 6 0.2257 0.7210 0.1218 1
Br Br8 6 0.2338 0.5243 0.9570 1
] | 2.609 | 0.0 | 0.5154 | 0.0 |
MP | SrMo2(PO4)4 | data_[Sr2Mo4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0440]
_cell_length_b [7.8701]
_cell_length_c [12.4822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrMo2(PO4)4]
_chemical_formula_sum '[Sr2 Mo4 P8 O32]'
_cell_volume [613.8121]
_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 0.5000 0.0000 0.0000 1
Mo Mo1 4 0.1121 0.7202 0.6640 1
P P2 4 0.1547 0.5986 0.9366 1
P P3 4 0.4632 0.1152 0.2882 1
O O4 4 0.0025 0.5397 0.1599 1
O O5 4 0.0720 0.7201 0.9896 1
O O6 4 0.1307 0.1215 0.9152 1
O O7 4 0.2210 0.7055 0.8650 1
O O8 4 0.2826 0.5116 0.6914 1
O O9 4 0.3626 0.5060 0.0678 1
O O10 4 0.4030 0.2310 0.8271 1
O O11 4 0.4169 0.6496 0.2701 1
] | 2.391 | 0.012 | 0.4953 | 0.0176 |
MP | La5Sm3VCr7O24 | data_[La10Sm6V2Cr14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0768]
_cell_length_b [11.0598]
_cell_length_c [7.8296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1686]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [La5Sm3VCr7O24]
_chemical_formula_sum '[La10 Sm6 V2 Cr14 O48]'
_cell_volume [959.1734]
_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 4 0.4998 0.2500 0.2503 1
La La1 2 0.2492 0.5000 0.2510 1
La La2 2 0.2499 0.5000 0.7502 1
La La3 2 0.2502 0.0000 0.2499 1
Sm Sm4 4 0.0003 0.2503 0.7492 1
Sm Sm5 2 0.2508 0.0000 0.7489 1
V V6 2 0.0007 0.0000 0.9987 1
Cr Cr7 4 0.2500 0.2496 0.5012 1
Cr Cr8 4 0.2500 0.2497 0.9989 1
Cr Cr9 2 0.0004 0.0000 0.5011 1
Cr Cr10 2 0.4996 0.0000 0.9989 1
Cr Cr11 2 0.4996 0.0000 0.5011 1
O O12 4 0.1239 0.3741 0.9979 1
O O13 4 0.1240 0.3741 0.5022 1
O O14 4 0.1252 0.1250 0.5036 1
O O15 4 0.1263 0.1255 0.9953 1
O O16 4 0.2499 0.2498 0.2502 1
O O17 4 0.2501 0.2483 0.7499 1
O O18 4 0.3746 0.3738 0.9992 1
O O19 4 0.3750 0.1249 0.5038 1
O O20 4 0.3751 0.1249 0.9962 1
O O21 4 0.3758 0.3739 0.5023 1
O O22 2 0.0028 0.0000 0.7479 1
O O23 2 0.4982 0.0000 0.7499 1
O O24 2 0.4989 0.5000 0.2519 1
O O25 2 0.4998 0.0000 0.2501 1
] | 1.214 | 0.134 | 0.3513 | 0.1159 |
MP | BaSrLaBiO6 | data_[Ba4Sr4La4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.8313]
_cell_length_b [8.8313]
_cell_length_c [8.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaSrLaBiO6]
_chemical_formula_sum '[Ba4 Sr4 La4 Bi4 O24]'
_cell_volume [688.7779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.2500 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
La La2 4 0.2500 0.2500 0.7500 1
Bi Bi3 4 0.0000 0.0000 0.5000 1
O O4 24 0.0000 0.0000 0.2627 1
] | 1.873 | 0.309 | 0.4408 | 0.2132 |
MP | LuNbO4 | data_[Lu2Nb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0840]
_cell_length_b [5.4524]
_cell_length_c [5.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LuNbO4]
_chemical_formula_sum '[Lu2 Nb2 O8]'
_cell_volume [145.2939]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 2 0.5000 0.2353 0.2500 1
Nb Nb1 2 0.0000 0.2950 0.7500 1
O O2 4 0.2385 0.4353 0.5070 1
O O3 4 0.2536 0.0783 0.9115 1
] | 3.276 | 0.006 | 0.5692 | 0.0101 |
MP | MnGe4H24C8(S5N)2 | data_[Mn2Ge8H48C16S20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.6944]
_cell_length_b [9.6944]
_cell_length_c [14.5614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [MnGe4H24C8(S5N)2]
_chemical_formula_sum '[Mn2 Ge8 H48 C16 S20 N4]'
_cell_volume [1368.5085]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.5000 0.7500 1
Ge Ge1 8 0.0688 0.8253 0.5885 1
H H2 8 0.0011 0.6511 0.1473 1
H H3 8 0.0441 0.6500 0.3516 1
H H4 8 0.0517 0.8591 0.1042 1
H H5 8 0.0629 0.2077 0.0164 1
H H6 8 0.0897 0.8731 0.8981 1
H H7 8 0.1289 0.3248 0.2352 1
C C8 8 0.0375 0.1193 0.0603 1
C C9 8 0.0756 0.3993 0.1907 1
S S10 8 0.1107 0.2479 0.5025 1
S S11 8 0.1565 0.6577 0.6708 1
S S12 4 0.0000 0.0000 0.3190 1
N N13 2 0.0000 0.0000 0.0000 1
N N14 2 0.0000 0.5000 0.2500 1
] | 1.409 | 0.058 | 0.3808 | 0.061 |
MP | Co3(SO6)2 | data_[Co12S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.0516]
_cell_length_b [9.6133]
_cell_length_c [12.7041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Co3(SO6)2]
_chemical_formula_sum '[Co12 S8 O48]'
_cell_volume [861.1927]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 8 0.0500 0.0274 0.6345 1
Co Co1 4 0.2777 0.7488 0.7500 1
S S2 4 0.2015 0.7500 0.0000 1
S S3 4 0.3041 0.0720 0.2500 1
O O4 8 0.0797 0.6206 0.5008 1
O O5 8 0.1821 0.0812 0.1528 1
O O6 8 0.2475 0.1047 0.6060 1
O O7 8 0.3220 0.7456 0.0940 1
O O8 4 0.0357 0.6447 0.7500 1
O O9 4 0.1610 0.5795 0.2500 1
O O10 4 0.4084 0.5637 0.7500 1
O O11 4 0.4361 0.1876 0.2500 1
] | 0.046 | 0.176 | 0.0353 | 0.142 |
MP | Li2VCr(P2O7)2 | data_[Li2V1Cr1P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8793]
_cell_length_b [7.0236]
_cell_length_c [8.2370]
_cell_angle_alpha [89.7608]
_cell_angle_beta [89.7910]
_cell_angle_gamma [71.4304]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VCr(P2O7)2]
_chemical_formula_sum '[Li2 V1 Cr1 P4 O14]'
_cell_volume [267.5852]
_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 0.1780 0.3265 0.3616 1
Li Li1 1 0.8201 0.6743 0.8619 1
V V2 1 0.7841 0.7302 0.4996 1
Cr Cr3 1 0.2139 0.2729 0.9998 1
P P4 1 0.2157 0.9143 0.2810 1
P P5 1 0.3998 0.4756 0.6810 1
P P6 1 0.6008 0.5212 0.1797 1
P P7 1 0.7869 0.0865 0.7869 1
O O8 1 0.0526 0.1463 0.8256 1
O O9 1 0.1353 0.1159 0.1917 1
O O10 1 0.1851 0.5169 0.5396 1
O O11 1 0.2472 0.4893 0.8462 1
O O12 1 0.3974 0.3941 0.1784 1
O O13 1 0.3986 0.9187 0.4313 1
O O14 1 0.4075 0.7530 0.1507 1
O O15 1 0.5965 0.2463 0.6530 1
O O16 1 0.5982 0.0863 0.9361 1
O O17 1 0.5992 0.6060 0.6792 1
O O18 1 0.7519 0.5067 0.3442 1
O O19 1 0.8146 0.4813 0.0373 1
O O20 1 0.8655 0.8850 0.6987 1
O O21 1 0.9511 0.8528 0.3220 1
] | 2.202 | 0.0 | 0.4766 | 0.0 |
MP | Li10Zn3(GeO4)4 | data_[Li10Zn3Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2313]
_cell_length_b [6.3912]
_cell_length_c [10.9988]
_cell_angle_alpha [90.2148]
_cell_angle_beta [90.3745]
_cell_angle_gamma [90.4233]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Zn3(GeO4)4]
_chemical_formula_sum '[Li10 Zn3 Ge4 O16]'
_cell_volume [367.7127]
_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 0.1920 0.9985 0.6623 1
Li Li1 1 0.1926 0.2434 0.4246 1
Li Li2 1 0.3228 0.4972 0.1643 1
Li Li3 1 0.3589 0.2499 0.9353 1
Li Li4 1 0.6440 0.9735 0.8326 1
Li Li5 1 0.6589 0.5207 0.8363 1
Li Li6 1 0.6909 0.7453 0.0720 1
Li Li7 1 0.8064 0.7642 0.5811 1
Li Li8 1 0.8218 0.9962 0.3315 1
Li Li9 1 0.9831 0.2218 0.8084 1
Zn Zn10 1 0.1951 0.5070 0.6614 1
Zn Zn11 1 0.3237 0.0018 0.1655 1
Zn Zn12 1 0.8195 0.5024 0.3306 1
Ge Ge13 1 0.1583 0.7577 0.9130 1
Ge Ge14 1 0.3246 0.7488 0.4111 1
Ge Ge15 1 0.6851 0.2493 0.5870 1
Ge Ge16 1 0.8299 0.2493 0.0814 1
O O17 1 0.1718 0.2502 0.0879 1
O O18 1 0.2056 0.7583 0.5618 1
O O19 1 0.2103 0.5194 0.3360 1
O O20 1 0.2108 0.9765 0.3357 1
O O21 1 0.2657 0.9908 0.8381 1
O O22 1 0.2715 0.5194 0.8379 1
O O23 1 0.2961 0.7471 0.0620 1
O O24 1 0.3421 0.2514 0.5886 1
O O25 1 0.6662 0.7495 0.4129 1
O O26 1 0.7112 0.4751 0.1596 1
O O27 1 0.7122 0.0243 0.1602 1
O O28 1 0.7258 0.2517 0.9279 1
O O29 1 0.7962 0.2467 0.4345 1
O O30 1 0.8015 0.4754 0.6682 1
O O31 1 0.8046 0.0352 0.6719 1
O O32 1 0.8218 0.7521 0.9123 1
] | 3.376 | 0.013 | 0.5765 | 0.0188 |
MP | Sr2CaMoO6 | data_[Sr8Ca4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3536]
_cell_length_b [8.3536]
_cell_length_c [8.3536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2CaMoO6]
_chemical_formula_sum '[Sr8 Ca4 Mo4 O24]'
_cell_volume [582.9308]
_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
Ca Ca1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2320 1
] | 2.256 | 0.073 | 0.4821 | 0.0729 |
MP | Ir(SeBr3)3 | data_[Ir2Se6Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1514]
_cell_length_b [8.6711]
_cell_length_c [13.9295]
_cell_angle_alpha [81.9331]
_cell_angle_beta [85.9264]
_cell_angle_gamma [68.1185]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ir(SeBr3)3]
_chemical_formula_sum '[Ir2 Se6 Br18]'
_cell_volume [904.3943]
_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
[
Ir Ir0 2 0.2744 0.2207 0.2497 1
Se Se1 2 0.0436 0.4976 0.2511 1
Se Se2 2 0.1397 0.0803 0.3730 1
Se Se3 2 0.1507 0.1481 0.1185 1
Br Br4 2 0.1050 0.9144 0.8181 1
Br Br5 2 0.1493 0.5145 0.6131 1
Br Br6 2 0.1569 0.4463 0.8795 1
Br Br7 2 0.2552 0.0619 0.5285 1
Br Br8 2 0.2571 0.7866 0.3572 1
Br Br9 2 0.3348 0.8847 0.0705 1
Br Br10 2 0.3659 0.3971 0.1054 1
Br Br11 2 0.3790 0.3718 0.3630 1
Br Br12 2 0.4295 0.0128 0.7459 1
] | 1.621 | 0.075 | 0.4098 | 0.0745 |
MP | CrI2 | data_[Cr2I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8709]
_cell_length_b [3.9470]
_cell_length_c [8.0964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrI2]
_chemical_formula_sum '[Cr2 I4]'
_cell_volume [227.2149]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
I I1 4 0.2236 0.5000 0.2233 1
] | 0.257 | 0.085 | 0.1297 | 0.082 |
MP | SrCeN2 | data_[Sr3Ce3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6556]
_cell_length_b [3.6556]
_cell_length_c [18.0129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrCeN2]
_chemical_formula_sum '[Sr3 Ce3 N6]'
_cell_volume [208.4605]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Ce Ce1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.2354 1
] | 1.268 | 0.0 | 0.3598 | 0.0 |
MP | Na3LiMn5O9 | data_[Na3Li1Mn5O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3411]
_cell_length_b [5.3513]
_cell_length_c [8.4759]
_cell_angle_alpha [90.0409]
_cell_angle_beta [108.2611]
_cell_angle_gamma [118.9153]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3LiMn5O9]
_chemical_formula_sum '[Na3 Li1 Mn5 O9]'
_cell_volume [197.9704]
_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 0.2981 0.1514 0.4787 1
Na Na1 1 0.6426 0.8214 0.4817 1
Na Na2 1 0.9674 0.4744 0.4798 1
Li Li3 1 0.7714 0.0511 0.1695 1
Mn Mn4 1 0.1092 0.7341 0.1537 1
Mn Mn5 1 0.1990 0.9304 0.8195 1
Mn Mn6 1 0.4470 0.3962 0.1541 1
Mn Mn7 1 0.5281 0.6024 0.8201 1
Mn Mn8 1 0.8676 0.2700 0.8237 1
O O9 1 0.0499 0.0179 0.9932 1
O O10 1 0.1099 0.1975 0.6879 1
O O11 1 0.1987 0.4482 0.2671 1
O O12 1 0.3230 0.6784 0.9629 1
O O13 1 0.4313 0.8766 0.6935 1
O O14 1 0.4941 0.0734 0.2841 1
O O15 1 0.6748 0.3945 0.9932 1
O O16 1 0.7486 0.5554 0.6878 1
O O17 1 0.8307 0.7369 0.2841 1
] | 0.59 | 0.06 | 0.2283 | 0.0626 |
MP | CaMgSiO4 | data_[Ca4Mg4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1348]
_cell_length_b [6.8695]
_cell_length_c [5.2408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaMgSiO4]
_chemical_formula_sum '[Ca4 Mg4 Si4 O16]'
_cell_volume [328.8685]
_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 0.1500 0.7500 0.4640 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Si Si2 4 0.1829 0.2500 0.4574 1
O O3 8 0.1259 0.0582 0.3007 1
O O4 4 0.1160 0.2500 0.7506 1
O O5 4 0.1359 0.7500 0.9384 1
] | 4.713 | 0.058 | 0.6584 | 0.061 |
MP | Li2VBO4 | data_[Li8V4B4O16]
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 [P2_1/c]
_cell_length_a [6.7157]
_cell_length_b [5.1738]
_cell_length_c [10.6889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VBO4]
_chemical_formula_sum '[Li8 V4 B4 O16]'
_cell_volume [368.4584]
_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 0.1080 0.1477 0.2950 1
Li Li1 4 0.2096 0.1775 0.5755 1
V V2 4 0.4904 0.6319 0.6467 1
B B3 4 0.1924 0.6865 0.4390 1
O O4 4 0.0505 0.7038 0.8542 1
O O5 4 0.2556 0.0754 0.9308 1
O O6 4 0.2852 0.6738 0.0422 1
O O7 4 0.3789 0.1556 0.2206 1
] | 1.948 | 0.079 | 0.4493 | 0.0775 |
MP | InSiN2 | data_[In16Si16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5506]
_cell_length_b [10.3257]
_cell_length_c [13.9103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [InSiN2]
_chemical_formula_sum '[In16 Si16 N32]'
_cell_volume [797.2417]
_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
[
In In0 8 0.1111 0.7303 0.1799 1
In In1 8 0.2237 0.5003 0.0766 1
Si Si2 8 0.1611 0.7355 0.9400 1
Si Si3 8 0.2007 0.0049 0.8133 1
N N4 8 0.0755 0.5598 0.7332 1
N N5 8 0.1503 0.2014 0.5324 1
N N6 8 0.1956 0.6663 0.3341 1
N N7 8 0.2120 0.0833 0.9229 1
] | 1.253 | 0.226 | 0.3575 | 0.1705 |
MP | Na2ZrSiO5 | data_[Na16Zr8Si8O40]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0324]
_cell_length_b [5.5386]
_cell_length_c [13.8592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2ZrSiO5]
_chemical_formula_sum '[Na16 Zr8 Si8 O40]'
_cell_volume [939.1391]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0770 0.2346 0.6466 1
Na Na1 4 0.1814 0.7373 0.3287 1
Na Na2 4 0.3181 0.2421 0.6477 1
Na Na3 4 0.4216 0.7341 0.5683 1
Zr Zr4 4 0.0652 0.2365 0.3724 1
Zr Zr5 4 0.4350 0.7392 0.3071 1
Si Si6 4 0.1591 0.7213 0.5670 1
Si Si7 4 0.3407 0.2245 0.4086 1
O O8 4 0.0025 0.5268 0.2702 1
O O9 4 0.0892 0.6996 0.1292 1
O O10 4 0.1244 0.5994 0.9608 1
O O11 4 0.1349 0.0665 0.0293 1
O O12 4 0.2096 0.2231 0.8613 1
O O13 4 0.2912 0.7497 0.6511 1
O O14 4 0.3588 0.5642 0.8897 1
O O15 4 0.3817 0.0974 0.8418 1
O O16 4 0.4106 0.2111 0.0416 1
O O17 4 0.4929 0.0343 0.2653 1
] | 4.011 | 0.0 | 0.6184 | 0.0 |
MP | Li2V2FeO6 | data_[Li6V6Fe3O18]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5490]
_cell_length_b [6.6763]
_cell_length_c [8.4301]
_cell_angle_alpha [71.8834]
_cell_angle_beta [69.5314]
_cell_angle_gamma [81.3904]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2V2FeO6]
_chemical_formula_sum '[Li6 V6 Fe3 O18]'
_cell_volume [327.8487]
_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 2 0.0036 0.6582 0.8390 1
Li Li1 2 0.3260 0.6709 0.4997 1
Li Li2 2 0.3302 0.9934 0.1694 1
V V3 2 0.3153 0.3376 0.3425 1
V V4 2 0.3214 0.0083 0.6740 1
V V5 2 0.3396 0.6620 0.0035 1
Fe Fe6 2 0.0074 0.3275 0.6673 1
Fe Fe7 1 0.0000 0.0000 0.0000 1
O O8 2 0.0167 0.3473 0.4096 1
O O9 2 0.0187 0.0017 0.7602 1
O O10 2 0.0269 0.6886 0.0725 1
O O11 2 0.3190 0.6505 0.2497 1
O O12 2 0.3210 0.9830 0.9153 1
O O13 2 0.3365 0.3193 0.5721 1
O O14 2 0.3414 0.3399 0.0971 1
O O15 2 0.3558 0.6917 0.7486 1
O O16 2 0.3565 0.0160 0.4192 1
] | 0.211 | 0.116 | 0.1125 | 0.104 |
MP | Na2Ti2Si4O13 | data_[Na8Ti8Si16O52]
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
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 [24.8428]
_cell_length_b [8.7500]
_cell_length_c [5.2624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Ti2Si4O13]
_chemical_formula_sum '[Na8 Ti8 Si16 O52]'
_cell_volume [1127.4604]
_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 0.1492 0.1982 0.8000 1
Ti Ti1 8 0.1500 0.4082 0.2884 1
Si Si2 8 0.0641 0.1020 0.2789 1
Si Si3 8 0.2331 0.0925 0.2744 1
O O4 8 0.0770 0.0351 0.0007 1
O O5 8 0.1045 0.2420 0.3723 1
O O6 8 0.1169 0.4339 0.9563 1
O O7 8 0.2003 0.4176 0.6706 1
O O8 8 0.2071 0.2612 0.2292 1
O O9 8 0.2079 0.0037 0.5076 1
O O10 4 0.0000 0.1483 0.2500 1
] | 3.514 | 0.015 | 0.5862 | 0.021 |
MP | Ba(H2O3)2 | data_[Ba4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.4648]
_cell_length_b [6.3606]
_cell_length_c [8.5471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba(H2O3)2]
_chemical_formula_sum '[Ba4 H16 O24]'
_cell_volume [456.5129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0049 0.1979 0.2306 1
H H1 4 0.0887 0.2868 0.6068 1
H H2 4 0.2056 0.4771 0.9328 1
H H3 4 0.3000 0.0178 0.0308 1
H H4 4 0.4147 0.2182 0.3581 1
O O5 4 0.0329 0.4290 0.9244 1
O O6 4 0.1752 0.1755 0.6555 1
O O7 4 0.1761 0.0234 0.5237 1
O O8 4 0.3282 0.4858 0.4366 1
O O9 4 0.3296 0.3327 0.3058 1
O O10 4 0.4666 0.0622 0.0446 1
] | 2.545 | 0.323 | 0.5097 | 0.2199 |
MP | Tb6PbSe10 | data_[Tb24Pb4Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6269]
_cell_length_b [7.6338]
_cell_length_c [31.5243]
_cell_angle_alpha [94.6846]
_cell_angle_beta [94.5158]
_cell_angle_gamma [109.5686]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb6PbSe10]
_chemical_formula_sum '[Tb24 Pb4 Se40]'
_cell_volume [1712.6059]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.1222 0.8775 0.7528 1
Tb Tb1 1 0.1232 0.4950 0.1259 1
Tb Tb2 1 0.1694 0.2925 0.9696 1
Tb Tb3 1 0.1750 0.4217 0.8512 1
Tb Tb4 1 0.1980 0.8234 0.0221 1
Tb Tb5 1 0.2057 0.0778 0.2754 1
Tb Tb6 1 0.3250 0.0731 0.1499 1
Tb Tb7 1 0.3361 0.6953 0.5279 1
Tb Tb8 1 0.3712 0.4966 0.3762 1
Tb Tb9 1 0.4020 0.0423 0.4306 1
Tb Tb10 1 0.4045 0.2712 0.6709 1
Tb Tb11 1 0.5189 0.8997 0.9216 1
Tb Tb12 1 0.5706 0.8267 0.6491 1
Tb Tb13 1 0.5894 0.7034 0.7790 1
Tb Tb14 1 0.6008 0.2288 0.8259 1
Tb Tb15 1 0.6054 0.4778 0.0742 1
Tb Tb16 1 0.7230 0.0941 0.3271 1
Tb Tb17 1 0.7273 0.4849 0.9466 1
Tb Tb18 1 0.7972 0.4320 0.2250 1
Tb Tb19 1 0.7976 0.6744 0.4762 1
Tb Tb20 1 0.9196 0.2926 0.7247 1
Tb Tb21 1 0.9253 0.6742 0.3512 1
Tb Tb22 1 0.9702 0.1142 0.5727 1
Tb Tb23 1 0.9963 0.6170 0.6257 1
Pb Pb24 1 0.3794 0.6266 0.2495 1
Pb Pb25 1 0.7722 0.8980 0.1729 1
Pb Pb26 1 0.7768 0.0191 0.0481 1
Pb Pb27 1 0.9800 0.2238 0.4538 1
Se Se28 1 0.0228 0.0137 0.6739 1
Se Se29 1 0.0297 0.3943 0.3006 1
Se Se30 1 0.1000 0.7449 0.1991 1
Se Se31 1 0.1009 0.2431 0.2003 1
Se Se32 1 0.1157 0.1105 0.3690 1
Se Se33 1 0.1416 0.9848 0.5027 1
Se Se34 1 0.1456 0.6361 0.9288 1
Se Se35 1 0.1486 0.6599 0.4270 1
Se Se36 1 0.2265 0.2194 0.0723 1
Se Se37 1 0.2355 0.6012 0.7022 1
Se Se38 1 0.2918 0.9313 0.6024 1
Se Se39 1 0.2981 0.4498 0.6016 1
Se Se40 1 0.3188 0.3167 0.7722 1
Se Se41 1 0.3406 0.8492 0.3307 1
Se Se42 1 0.3507 0.1989 0.8987 1
Se Se43 1 0.3531 0.8447 0.8266 1
Se Se44 1 0.4164 0.4195 0.4691 1
Se Se45 1 0.4244 0.7904 0.0983 1
Se Se46 1 0.4923 0.1437 0.9969 1
Se Se47 1 0.4933 0.6290 0.9988 1
Se Se48 1 0.5039 0.4963 0.1680 1
Se Se49 1 0.5354 0.0425 0.7272 1
Se Se50 1 0.5409 0.0598 0.2302 1
Se Se51 1 0.5481 0.3960 0.3029 1
Se Se52 1 0.6054 0.6137 0.8693 1
Se Se53 1 0.6426 0.9868 0.5000 1
Se Se54 1 0.6948 0.8306 0.3981 1
Se Se55 1 0.6951 0.3448 0.3990 1
Se Se56 1 0.7259 0.7328 0.5742 1
Se Se57 1 0.7351 0.6036 0.7003 1
Se Se58 1 0.7411 0.2564 0.1303 1
Se Se59 1 0.7436 0.2376 0.6323 1
Se Se60 1 0.8276 0.8175 0.2743 1
Se Se61 1 0.8374 0.2078 0.8999 1
Se Se62 1 0.8997 0.0528 0.7986 1
Se Se63 1 0.8998 0.5336 0.7979 1
Se Se64 1 0.9139 0.9092 0.9699 1
Se Se65 1 0.9460 0.4455 0.0257 1
Se Se66 1 0.9513 0.4589 0.5312 1
Se Se67 1 0.9584 0.7893 0.0989 1
] | 1.711 | 0.04 | 0.4213 | 0.0456 |
MP | Mg149V | data_[Mg149V1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9110]
_cell_length_b [15.9110]
_cell_length_c [15.5916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149V]
_chemical_formula_sum '[Mg149 V1]'
_cell_volume [3418.3563]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0001 0.1999 0.1667 1
Mg Mg1 12 0.0006 0.4007 0.1663 1
Mg Mg2 12 0.1338 0.4673 0.3320 1
Mg Mg3 12 0.3334 0.0664 0.3330 1
Mg Mg4 6 0.0002 0.1999 0.5000 1
Mg Mg5 6 0.0004 0.4002 0.5000 1
Mg Mg6 6 0.1334 0.2669 0.3335 1
Mg Mg7 6 0.1336 0.0668 0.3333 1
Mg Mg8 6 0.1380 0.4710 0.0000 1
Mg Mg9 6 0.1997 0.3993 0.1664 1
Mg Mg10 6 0.2029 0.6015 0.1624 1
Mg Mg11 6 0.3332 0.0651 0.0000 1
Mg Mg12 6 0.3999 0.2000 0.1664 1
Mg Mg13 6 0.5333 0.2666 0.3333 1
Mg Mg14 6 0.5334 0.0667 0.3334 1
Mg Mg15 6 0.6000 0.1999 0.1665 1
Mg Mg16 3 0.1336 0.2672 0.0000 1
Mg Mg17 3 0.1336 0.0668 0.0000 1
Mg Mg18 3 0.2001 0.6001 0.5000 1
Mg Mg19 3 0.2002 0.4003 0.5000 1
Mg Mg20 3 0.3994 0.1997 0.5000 1
Mg Mg21 3 0.5328 0.4672 0.0000 1
Mg Mg22 3 0.5333 0.2666 0.0000 1
Mg Mg23 3 0.5999 0.1997 0.5000 1
Mg Mg24 2 0.0000 0.0000 0.1665 1
Mg Mg25 2 0.3333 0.6667 0.3331 1
Mg Mg26 1 0.0000 0.0000 0.5000 1
V V27 1 0.3333 0.6667 0.0000 1
] | 0.079 | 0.012 | 0.0537 | 0.0176 |
MP | Cs2AlTlH6 | data_[Cs8Al4Tl4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.9172]
_cell_length_b [8.9172]
_cell_length_c [8.9172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2AlTlH6]
_chemical_formula_sum '[Cs8 Al4 Tl4 H24]'
_cell_volume [709.0761]
_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
Al Al1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
H H3 24 0.0000 0.0000 0.2983 1
] | 1.136 | 0.0 | 0.3386 | 0.0 |
MP | Ba5Ho8Mn4O21 | data_[Ba10Ho16Mn8O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [I4/m]
_cell_length_a [13.9709]
_cell_length_b [13.9709]
_cell_length_c [5.7820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Ho8Mn4O21]
_chemical_formula_sum '[Ba10 Ho16 Mn8 O42]'
_cell_volume [1128.5707]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0347 0.6394 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ho Ho2 8 0.0895 0.1408 0.5000 1
Ho Ho3 8 0.1704 0.7517 0.0000 1
Mn Mn4 8 0.0400 0.2480 0.0000 1
O O5 16 0.0490 0.8229 0.2521 1
O O6 16 0.1498 0.2560 0.2518 1
O O7 8 0.0393 0.6273 0.0000 1
O O8 2 0.0000 0.0000 0.5000 1
] | 2.062 | 0.011 | 0.4619 | 0.0164 |
MP | Ag2CO3 | data_[Ag12C6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [9.3818]
_cell_length_b [9.3818]
_cell_length_c [6.5425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ag2CO3]
_chemical_formula_sum '[Ag12 C6 O18]'
_cell_volume [498.7071]
_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
[
Ag Ag0 6 0.0250 0.6777 0.4983 1
Ag Ag1 6 0.0272 0.3360 0.2784 1
C C2 2 0.0000 0.0000 0.3837 1
C C3 2 0.3333 0.6667 0.2136 1
C C4 2 0.3333 0.6667 0.7200 1
O O5 6 0.0798 0.1597 0.8836 1
O O6 6 0.1738 0.5978 0.2141 1
O O7 6 0.2377 0.7304 0.7222 1
] | 0.749 | 0.027 | 0.2651 | 0.0335 |
MP | Li2Cr3(CuO6)2 | data_[Li8Cr12Cu8O48]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.4926]
_cell_length_b [8.9483]
_cell_length_c [8.8268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Cr3(CuO6)2]
_chemical_formula_sum '[Li8 Cr12 Cu8 O48]'
_cell_volume [1065.7202]
_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 0.1909 0.2285 0.2297 1
Cr Cr1 8 0.1418 0.0966 0.8912 1
Cr Cr2 4 0.0000 0.4633 0.2500 1
Cu Cu3 8 0.1117 0.2513 0.5339 1
O O4 8 0.0263 0.1363 0.9273 1
O O5 8 0.0619 0.4324 0.6280 1
O O6 8 0.0850 0.3534 0.3369 1
O O7 8 0.1583 0.0922 0.3954 1
O O8 8 0.1756 0.1692 0.7206 1
O O9 8 0.2133 0.1700 0.0231 1
] | 0.222 | 0.027 | 0.1167 | 0.0335 |
MP | Ho6Al43Mo4 | data_[Ho12Al86Mo8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [11.0493]
_cell_length_b [11.0493]
_cell_length_c [17.6019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ho6Al43Mo4]
_chemical_formula_sum '[Ho12 Al86 Mo8]'
_cell_volume [1861.0713]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 12 0.0000 0.4691 0.0953 1
Al Al1 24 0.1583 0.3946 0.6636 1
Al Al2 12 0.0000 0.1590 0.1147 1
Al Al3 12 0.0000 0.2542 0.5305 1
Al Al4 12 0.1472 0.5513 0.2500 1
Al Al5 12 0.2471 0.4942 0.0000 1
Al Al6 8 0.3333 0.6667 0.1263 1
Al Al7 6 0.0000 0.1471 0.7500 1
Mo Mo8 6 0.0000 0.2708 0.2500 1
Mo Mo9 2 0.0000 0.0000 0.0000 1
] | 0.03 | 0.0 | 0.0252 | 0.0 |
MP | Li5Mn2Fe3(PO4)6 | data_[Li5Mn2Fe3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5483]
_cell_length_b [8.6244]
_cell_length_c [8.6329]
_cell_angle_alpha [61.7192]
_cell_angle_beta [62.0510]
_cell_angle_gamma [61.9737]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn2Fe3(PO4)6]
_chemical_formula_sum '[Li5 Mn2 Fe3 P6 O24]'
_cell_volume [469.3146]
_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 0.1979 0.8512 0.6622 1
Li Li1 1 0.6620 0.1959 0.8522 1
Li Li2 1 0.7539 0.1427 0.3557 1
Li Li3 1 0.8452 0.8399 0.8450 1
Li Li4 1 0.8515 0.6614 0.1968 1
Mn Mn5 1 0.0076 0.9970 0.9919 1
Mn Mn6 1 0.4884 0.5066 0.5004 1
Fe Fe7 1 0.1489 0.1467 0.1413 1
Fe Fe8 1 0.3518 0.3569 0.3533 1
Fe Fe9 1 0.6504 0.6513 0.6566 1
P P10 1 0.0541 0.7516 0.4527 1
P P11 1 0.2556 0.5415 0.9567 1
P P12 1 0.4515 0.0529 0.7555 1
P P13 1 0.5479 0.9592 0.2570 1
P P14 1 0.7532 0.4520 0.0545 1
P P15 1 0.9498 0.2537 0.5392 1
O O16 1 0.0337 0.8097 0.6030 1
O O17 1 0.0498 0.9165 0.2638 1
O O18 1 0.0989 0.7333 0.9459 1
O O19 1 0.1124 0.3215 0.4782 1
O O20 1 0.1887 0.3860 0.9955 1
O O21 1 0.2456 0.5938 0.4216 1
O O22 1 0.2550 0.0691 0.9088 1
O O23 1 0.3339 0.4912 0.1066 1
O O24 1 0.3801 0.0092 0.2000 1
O O25 1 0.4073 0.5668 0.7582 1
O O26 1 0.4397 0.2391 0.5869 1
O O27 1 0.4922 0.8890 0.6971 1
O O28 1 0.5217 0.1072 0.3254 1
O O29 1 0.5647 0.7614 0.4105 1
O O30 1 0.5979 0.4198 0.2505 1
O O31 1 0.6036 0.0264 0.8178 1
O O32 1 0.6924 0.4930 0.8926 1
O O33 1 0.7374 0.9416 0.0971 1
O O34 1 0.7539 0.4090 0.5704 1
O O35 1 0.8147 0.6017 0.0305 1
O O36 1 0.8892 0.6891 0.4992 1
O O37 1 0.9035 0.2517 0.0744 1
O O38 1 0.9466 0.0969 0.7305 1
O O39 1 0.9677 0.1933 0.3878 1
] | 2.186 | 0.059 | 0.475 | 0.0618 |
MP | Al12PbO19 | data_[Al24Pb2O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6303]
_cell_length_b [5.6303]
_cell_length_c [22.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Al12PbO19]
_chemical_formula_sum '[Al24 Pb2 O38]'
_cell_volume [610.7454]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.1676 0.3352 0.6087 1
Al Al1 6 0.1690 0.8310 0.8921 1
Al Al2 2 0.0000 0.0000 0.0003 1
Al Al3 2 0.0000 0.0000 0.2588 1
Al Al4 2 0.3333 0.6667 0.0284 1
Al Al5 2 0.3333 0.6667 0.1903 1
Al Al6 2 0.3333 0.6667 0.3098 1
Al Al7 2 0.3333 0.6667 0.4719 1
Pb Pb8 2 0.3333 0.6667 0.7487 1
O O9 6 0.0026 0.5013 0.6474 1
O O10 6 0.0030 0.5015 0.8530 1
O O11 6 0.1545 0.3090 0.4480 1
O O12 6 0.1553 0.3106 0.0512 1
O O13 6 0.1816 0.8184 0.2508 1
O O14 2 0.0000 0.0000 0.1470 1
O O15 2 0.0000 0.0000 0.3503 1
O O16 2 0.3333 0.6667 0.5542 1
O O17 2 0.3333 0.6667 0.9459 1
] | 4.519 | 0.006 | 0.6479 | 0.0101 |
MP | H13RuC6SN4O8F9 | data_[H52Ru4C24S4N16O32F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6470]
_cell_length_b [28.1526]
_cell_length_c [7.1679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [H13RuC6SN4O8F9]
_chemical_formula_sum '[H52 Ru4 C24 S4 N16 O32 F36]'
_cell_volume [1891.9518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0231 0.4003 0.9739 1
H H1 4 0.0277 0.4496 0.8491 1
H H2 4 0.0816 0.1267 0.9350 1
H H3 4 0.0930 0.3548 0.5429 1
H H4 4 0.1252 0.4029 0.8170 1
H H5 4 0.1380 0.0587 0.1958 1
H H6 4 0.1615 0.1041 0.3428 1
H H7 4 0.1659 0.1781 0.9630 1
H H8 4 0.1837 0.1414 0.7886 1
H H9 4 0.2695 0.0577 0.3917 1
Ru Ru10 4 0.3527 0.1126 0.1266 1
H H11 4 0.3618 0.3869 0.6421 1
H H12 4 0.4588 0.1582 0.8586 1
H H13 4 0.4865 0.1902 0.0603 1
C C14 4 0.3033 0.4277 0.4036 1
C C15 4 0.3187 0.2316 0.5189 1
C C16 4 0.3345 0.3119 0.0354 1
C C17 4 0.3521 0.1802 0.4605 1
C C18 4 0.3608 0.4621 0.2695 1
C C19 4 0.4021 0.3429 0.8992 1
S S20 4 0.3567 0.0540 0.9441 1
N N21 4 0.0292 0.4133 0.8420 1
N N22 4 0.1751 0.1431 0.9282 1
N N23 4 0.2151 0.0790 0.2824 1
N N24 4 0.4892 0.1566 0.0067 1
O O25 4 0.0339 0.1533 0.4382 1
O O26 4 0.1753 0.4194 0.3726 1
O O27 4 0.2719 0.0534 0.7456 1
O O28 4 0.3087 0.3622 0.7619 1
O O29 4 0.3310 0.1754 0.2785 1
O O30 4 0.3972 0.1507 0.5897 1
O O31 4 0.4064 0.4099 0.5375 1
O O32 4 0.4343 0.0097 0.0067 1
F F33 4 0.1988 0.2983 0.9523 1
F F34 4 0.2085 0.2519 0.3912 1
F F35 4 0.2604 0.4942 0.1868 1
F F36 4 0.2864 0.2325 0.6943 1
F F37 4 0.3295 0.3372 0.1971 1
F F38 4 0.3980 0.4369 0.1256 1
F F39 4 0.4123 0.7280 0.5943 1
F F40 4 0.4362 0.2598 0.5326 1
F F41 4 0.4788 0.4866 0.3633 1
] | 1.968 | 0.166 | 0.4516 | 0.136 |
MP | LiFe3(OF3)2 | data_[Li1Fe3O2F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2738]
_cell_length_b [5.3567]
_cell_length_c [6.0496]
_cell_angle_alpha [71.1400]
_cell_angle_beta [88.1120]
_cell_angle_gamma [78.2377]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe3(OF3)2]
_chemical_formula_sum '[Li1 Fe3 O2 F6]'
_cell_volume [158.2290]
_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 0.9904 0.9791 0.0055 1
Fe Fe1 1 0.2568 0.4830 0.8727 1
Fe Fe2 1 0.7396 0.4930 0.1215 1
Fe Fe3 1 0.7531 0.5386 0.6243 1
O O4 1 0.6256 0.3052 0.9235 1
O O5 1 0.8969 0.7020 0.8350 1
F F6 1 0.0989 0.2454 0.1530 1
F F7 1 0.1040 0.2804 0.7037 1
F F8 1 0.3635 0.7024 0.0577 1
F F9 1 0.3864 0.7224 0.5829 1
F F10 1 0.6723 0.3033 0.4451 1
F F11 1 0.8448 0.7337 0.2934 1
] | 2.345 | 0.106 | 0.4909 | 0.0971 |
MP | Na2Sn(CO2)4 | data_[Na8Sn4C16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5331]
_cell_length_b [5.7638]
_cell_length_c [13.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2Sn(CO2)4]
_chemical_formula_sum '[Na8 Sn4 C16 O32]'
_cell_volume [800.2393]
_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 0.1881 0.0129 0.0512 1
Sn Sn1 4 0.0000 0.1758 0.7500 1
C C2 8 0.0117 0.4062 0.1104 1
C C3 8 0.1544 0.4853 0.6342 1
O O4 8 0.0132 0.2227 0.4404 1
O O5 8 0.0734 0.4805 0.8587 1
O O6 8 0.1757 0.2969 0.6852 1
O O7 8 0.2357 0.4145 0.0983 1
] | 2.768 | 0.042 | 0.5292 | 0.0474 |
MP | LaBrO | data_[La2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1514]
_cell_length_b [4.1514]
_cell_length_c [7.6688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaBrO]
_chemical_formula_sum '[La2 Br2 O2]'
_cell_volume [132.1616]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.8433 1
Br Br1 2 0.0000 0.5000 0.3596 1
O O2 2 0.0000 0.0000 0.0000 1
] | 3.726 | 0.0 | 0.6004 | 0.0 |
MP | Ca2BrN | data_[Ca6Br3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7244]
_cell_length_b [3.7244]
_cell_length_c [20.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2BrN]
_chemical_formula_sum '[Ca6 Br3 N3]'
_cell_volume [249.7958]
_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
[
Ca Ca0 6 0.0000 0.0000 0.2254 1
Br Br1 3 0.0000 0.0000 0.0000 1
N N2 3 -0.0000 -0.0000 0.5000 1
] | 2.425 | 0.0 | 0.4986 | 0.0 |
MP | KNaMo(OF2)2 | data_[K2Na2Mo2O4F8]
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
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.0768]
_cell_length_b [6.0768]
_cell_length_c [8.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaMo(OF2)2]
_chemical_formula_sum '[K2 Na2 Mo2 O4 F8]'
_cell_volume [312.5505]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1
Na Na1 2 0.0000 0.5000 0.7729 1
Mo Mo2 2 0.0000 0.5000 0.2539 1
O O3 2 0.0000 0.5000 0.0445 1
O O4 2 0.0000 0.5000 0.4729 1
F F5 8 0.2299 0.2701 0.2621 1
] | 2.23 | 0.032 | 0.4795 | 0.0383 |
MP | Ca2Th(Si2O5)4 | data_[Ca4Th2Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [7.5454]
_cell_length_b [7.5454]
_cell_length_c [15.1505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [Ca2Th(Si2O5)4]
_chemical_formula_sum '[Ca4 Th2 Si16 O40]'
_cell_volume [862.5734]
_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 4 0.0000 0.5000 0.0000 1
Th Th1 2 0.0000 0.0000 0.0000 1
Si Si2 16 0.1686 0.2470 0.6472 1
O O3 16 0.0473 0.2465 0.3738 1
O O4 16 0.1065 0.2556 0.9195 1
O O5 8 0.2060 0.2940 0.7500 1
] | 4.987 | 0.005 | 0.6725 | 0.0088 |
MP | Cs2ScInBr6 | data_[Cs8Sc4In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6850]
_cell_length_b [11.6850]
_cell_length_c [11.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2ScInBr6]
_chemical_formula_sum '[Cs8 Sc4 In4 Br24]'
_cell_volume [1595.4764]
_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
Sc Sc1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2288 1
] | 2.168 | 0.013 | 0.4731 | 0.0188 |
MP | LiMnO2 | data_[Li2Mn2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.5066]
_cell_length_b [2.8584]
_cell_length_c [5.4359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMnO2]
_chemical_formula_sum '[Li2 Mn2 O4]'
_cell_volume [77.1938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.2275 0.5000 0.2317 1
] | 1.15 | 0.0 | 0.3409 | 0.0 |
MP | Zr2CuRh | data_[Zr4Cu2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0694]
_cell_length_b [11.0209]
_cell_length_c [15.3223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2CuRh]
_chemical_formula_sum '[Zr4 Cu2 Rh2]'
_cell_volume [1700.3820]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2303 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.147 | 3.255 | 0.0861 | 0.8188 |
MP | ReBi3O8 | data_[Re8Bi24O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [11.7656]
_cell_length_b [11.7656]
_cell_length_c [11.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [ReBi3O8]
_chemical_formula_sum '[Re8 Bi24 O64]'
_cell_volume [1628.6960]
_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
[
Re Re0 8 0.1302 0.1302 0.1302 1
Bi Bi1 24 0.0984 0.1343 0.6159 1
O O2 24 0.0066 0.3807 0.1884 1
O O3 12 0.0000 0.2500 0.4747 1
O O4 12 0.0000 0.2500 0.7203 1
O O5 8 0.0332 0.4668 0.5332 1
O O6 8 0.2172 0.2172 0.2172 1
] | 2.692 | 0.003 | 0.5227 | 0.0058 |
MP | Li2Cu3F9 | data_[Li4Cu6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9074]
_cell_length_b [7.6219]
_cell_length_c [8.0859]
_cell_angle_alpha [106.3741]
_cell_angle_beta [94.7752]
_cell_angle_gamma [100.9482]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cu3F9]
_chemical_formula_sum '[Li4 Cu6 F18]'
_cell_volume [339.3124]
_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 0.1261 0.2378 0.0771 1
Li Li1 2 0.1267 0.4469 0.8433 1
Cu Cu2 2 0.2511 0.0114 0.5028 1
Cu Cu3 2 0.2575 0.5238 0.5117 1
Cu Cu4 2 0.4360 0.8194 0.0382 1
F F5 2 0.0256 0.0558 0.6681 1
F F6 2 0.1305 0.6769 0.0397 1
F F7 2 0.1407 0.4363 0.2789 1
F F8 2 0.1741 0.7416 0.5105 1
F F9 2 0.2808 0.0176 0.0100 1
F F10 2 0.3352 0.2992 0.5098 1
F F11 2 0.3458 0.6131 0.7471 1
F F12 2 0.3516 0.3254 0.9364 1
F F13 2 0.4688 0.9473 0.3339 1
] | 0.414 | 0.053 | 0.1808 | 0.0569 |
MP | Ba2YSbO6 | data_[Ba8Y4Sb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5303]
_cell_length_b [8.5303]
_cell_length_c [8.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2YSbO6]
_chemical_formula_sum '[Ba8 Y4 Sb4 O24]'
_cell_volume [620.7256]
_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 0.2500 0.2500 0.2500 1
Y Y1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2634 1
] | 3.538 | 0.0 | 0.5878 | 0.0 |
MP | SnNF3 | data_[Sn6N6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.2202]
_cell_length_b [6.2202]
_cell_length_c [18.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SnNF3]
_chemical_formula_sum '[Sn6 N6 F18]'
_cell_volume [611.9143]
_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
[
Sn Sn0 6 0.0000 0.0000 0.1679 1
N N1 6 0.0000 0.0000 0.3680 1
F F2 18 0.0035 0.4153 0.5620 1
] | 0.675 | 1.22 | 0.2486 | 0.5081 |
MP | NaCoPO4 | data_[Na4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9750]
_cell_length_b [6.8703]
_cell_length_c [5.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCoPO4]
_chemical_formula_sum '[Na4 Co4 P4 O16]'
_cell_volume [313.2250]
_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 0.1492 0.2500 0.5339 1
Co Co1 4 0.0000 0.0000 0.0000 1
P P2 4 0.1764 0.7500 0.5393 1
O O3 8 0.1220 0.5657 0.6848 1
O O4 4 0.1163 0.7500 0.2513 1
O O5 4 0.1478 0.2500 0.0503 1
] | 2.2 | 0.034 | 0.4764 | 0.0402 |
MP | Na3P6N11 | data_[Na12P24N44]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1915]
_cell_length_b [10.1915]
_cell_length_c [10.1915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3P6N11]
_chemical_formula_sum '[Na12 P24 N44]'
_cell_volume [1058.5460]
_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 0.0220 0.9780 0.4780 1
Na Na1 4 0.1265 0.3735 0.6265 1
Na Na2 4 0.2194 0.2194 0.2194 1
P P3 12 0.0161 0.1740 0.9370 1
P P4 12 0.0744 0.7665 0.1890 1
N N5 12 0.0212 0.6212 0.2140 1
N N6 12 0.0391 0.1249 0.7871 1
N N7 12 0.0391 0.3709 0.2723 1
N N8 4 0.0361 0.0361 0.0361 1
N N9 4 0.2111 0.7889 0.2889 1
] | 3.965 | 0.0 | 0.6156 | 0.0 |
MP | Ca3Zn3(TeO6)2 | data_[Ca24Zn24Te16O96]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.7529]
_cell_length_b [12.7529]
_cell_length_c [12.7529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Zn3(TeO6)2]
_chemical_formula_sum '[Ca24 Zn24 Te16 O96]'
_cell_volume [2074.0904]
_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 0.1250 1
Zn Zn1 24 0.0000 0.2500 0.3750 1
Te Te2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0258 0.0495 0.6433 1
] | 2.304 | 0.0 | 0.4869 | 0.0 |
MP | PrOF | data_[Pr6O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0140]
_cell_length_b [4.0140]
_cell_length_c [20.1244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PrOF]
_chemical_formula_sum '[Pr6 O6 F6]'
_cell_volume [280.8112]
_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
[
Pr Pr0 6 0.0000 0.0000 0.2415 1
O O1 6 0.0000 0.0000 0.1223 1
F F2 6 0.0000 0.0000 0.3706 1
] | 4.437 | 0.0 | 0.6434 | 0.0 |
MP | CsGa2(Se2O7)2 | data_[Cs4Ga8Se16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.8447]
_cell_length_b [7.7714]
_cell_length_c [12.8635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsGa2(Se2O7)2]
_chemical_formula_sum '[Cs4 Ga8 Se16 O56]'
_cell_volume [1381.3848]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2426 0.2500 1
Ga Ga1 8 0.1847 0.4490 0.1121 1
Se Se2 8 0.0345 0.2697 0.6015 1
Se Se3 8 0.2454 0.0511 0.0919 1
O O4 8 0.0460 0.0539 0.6218 1
O O5 8 0.0778 0.2841 0.0425 1
O O6 8 0.1083 0.3317 0.5546 1
O O7 8 0.1716 0.4839 0.9457 1
O O8 8 0.1922 0.4305 0.2706 1
O O9 8 0.1950 0.0797 0.3272 1
O O10 8 0.2213 0.2437 0.8442 1
] | 0.235 | 0.216 | 0.1216 | 0.165 |
MP | Gd3InO6 | data_[Gd12In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.0969]
_cell_length_b [11.4370]
_cell_length_c [5.6792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Gd3InO6]
_chemical_formula_sum '[Gd12 In4 O24]'
_cell_volume [590.8690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1951 0.1048 0.0307 1
Gd Gd1 4 0.0000 0.3990 0.0798 1
In In2 4 0.0000 0.1900 0.5144 1
O O3 8 0.1602 0.4827 0.8043 1
O O4 8 0.1654 0.2678 0.3088 1
O O5 4 0.0000 0.0278 0.3413 1
O O6 4 0.0000 0.2185 0.8697 1
] | 2.439 | 0.053 | 0.4999 | 0.0569 |
MP | Ca(H2N)2 | data_[Ca4H16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3604]
_cell_length_b [7.3286]
_cell_length_c [6.3085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(H2N)2]
_chemical_formula_sum '[Ca4 H16 N8]'
_cell_volume [277.3714]
_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 0.2490 0.6209 0.9957 1
H H1 4 0.0661 0.5283 0.3765 1
H H2 4 0.1178 0.1813 0.2481 1
H H3 4 0.3724 0.2296 0.6655 1
H H4 4 0.4673 0.0882 0.8716 1
N N5 4 0.0245 0.6191 0.2447 1
N N6 4 0.4986 0.1370 0.7318 1
] | 2.699 | 0.0 | 0.5233 | 0.0 |
MP | CaMgAsO4F | data_[Ca4Mg4As4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.7995]
_cell_length_b [9.0547]
_cell_length_c [7.2067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaMgAsO4F]
_chemical_formula_sum '[Ca4 Mg4 As4 O16 F4]'
_cell_volume [406.8598]
_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 0.4972 0.3326 0.2424 1
Mg Mg1 4 0.4962 0.0008 0.5005 1
As As2 4 0.4971 0.3210 0.7494 1
O O3 4 0.1113 0.2858 0.1203 1
O O4 4 0.1747 0.0606 0.4228 1
O O5 4 0.3171 0.4391 0.5781 1
O O6 4 0.3832 0.2140 0.8792 1
F F7 4 0.4948 0.0823 0.2495 1
] | 3.752 | 0.0 | 0.6021 | 0.0 |
MP | Cs4BaV6O18 | data_[Cs24Ba6V36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [14.2268]
_cell_length_b [14.2268]
_cell_length_c [20.4240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Cs4BaV6O18]
_chemical_formula_sum '[Cs24 Ba6 V36 O108]'
_cell_volume [3580.0520]
_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
[
Cs Cs0 18 0.0799 0.7391 0.3278 1
Cs Cs1 6 0.0000 0.0000 0.4992 1
Ba Ba2 6 0.0000 0.0000 0.2686 1
V V3 18 0.0569 0.7993 0.1340 1
V V4 18 0.1450 0.4210 0.0241 1
O O5 18 0.0001 0.6578 0.5078 1
O O6 18 0.0359 0.1522 0.3751 1
O O7 18 0.0878 0.1899 0.6901 1
O O8 18 0.1641 0.4672 0.2467 1
O O9 18 0.1788 0.3583 0.0913 1
O O10 18 0.2141 0.7852 0.9561 1
] | 3.038 | 0.0 | 0.5512 | 0.0 |
MP | K4GeO4 | data_[K8Ge2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4940]
_cell_length_b [6.5393]
_cell_length_c [9.4296]
_cell_angle_alpha [72.4393]
_cell_angle_beta [80.5772]
_cell_angle_gamma [65.6689]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4GeO4]
_chemical_formula_sum '[K8 Ge2 O8]'
_cell_volume [347.5099]
_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 0.2261 0.9932 0.0611 1
K K1 2 0.2464 0.7309 0.4689 1
K K2 2 0.2607 0.0936 0.6520 1
K K3 2 0.2746 0.5450 0.8764 1
Ge Ge4 2 0.2402 0.3468 0.2503 1
O O5 2 0.0627 0.6413 0.1601 1
O O6 2 0.0696 0.1753 0.3166 1
O O7 2 0.3940 0.3364 0.3962 1
O O8 2 0.4552 0.2124 0.1213 1
] | 2.773 | 0.0 | 0.5297 | 0.0 |
MP | InGeN2 | data_[In16Ge16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.7984]
_cell_length_b [10.7723]
_cell_length_c [14.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [InGeN2]
_chemical_formula_sum '[In16 Ge16 N32]'
_cell_volume [885.7471]
_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
[
In In0 8 0.1012 0.7274 0.1783 1
In In1 8 0.1969 0.0004 0.5808 1
Ge Ge2 8 0.1305 0.7374 0.9395 1
Ge Ge3 8 0.2091 0.0053 0.8123 1
N N4 8 0.0821 0.5685 0.7196 1
N N5 8 0.1941 0.2003 0.5414 1
N N6 8 0.2061 0.6728 0.3267 1
N N7 8 0.2256 0.5733 0.9283 1
] | 0.961 | 0.169 | 0.3077 | 0.1378 |
MP | KTl2MoF6 | data_[K4Tl8Mo4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2668]
_cell_length_b [9.2668]
_cell_length_c [9.2668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [KTl2MoF6]
_chemical_formula_sum '[K4 Tl8 Mo4 F24]'
_cell_volume [795.7676]
_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 0.0000 0.5000 1
Tl Tl1 8 0.2500 0.2500 0.2500 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2264 1
] | 2.44 | 0.0 | 0.5 | 0.0 |
MP | TlSe | data_[Tl8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2415]
_cell_length_b [8.2415]
_cell_length_c [7.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlSe]
_chemical_formula_sum '[Tl8 Se8]'
_cell_volume [487.9041]
_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
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Tl Tl1 4 0.0000 0.5000 0.2500 1
Se Se2 8 0.1766 0.3234 0.5000 1
] | 0.198 | 0.0 | 0.1074 | 0.0 |
MP | NaP3H10(NO5)2 | data_[Na4P12H40N8O40]
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
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 [6.8951]
_cell_length_b [11.7900]
_cell_length_c [13.8173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaP3H10(NO5)2]
_chemical_formula_sum '[Na4 P12 H40 N8 O40]'
_cell_volume [1072.2308]
_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 0.1398 0.2016 0.2176 1
P P1 4 0.1689 0.0395 0.8488 1
P P2 4 0.2273 0.2449 0.9806 1
P P3 4 0.4069 0.6683 0.3570 1
H H4 4 0.0477 0.6069 0.9340 1
H H5 4 0.1223 0.0144 0.3838 1
H H6 4 0.2280 0.6125 0.8768 1
H H7 4 0.2505 0.5622 0.6544 1
H H8 4 0.2555 0.6590 0.5657 1
H H9 4 0.2725 0.6985 0.6869 1
H H10 4 0.2746 0.5423 0.9907 1
H H11 4 0.3389 0.0530 0.6563 1
H H12 4 0.4661 0.5563 0.1777 1
H H13 4 0.4731 0.6327 0.6619 1
N N14 4 0.1673 0.5612 0.9214 1
N N15 4 0.3137 0.6387 0.6408 1
O O16 4 0.0382 0.0098 0.1961 1
O O17 4 0.1130 0.2254 0.5542 1
O O18 4 0.1640 0.1135 0.9469 1
O O19 4 0.2092 0.1810 0.3910 1
O O20 4 0.2293 0.7433 0.3049 1
O O21 4 0.2660 0.1063 0.7821 1
O O22 4 0.3261 0.5596 0.4076 1
O O23 4 0.4121 0.0010 0.6240 1
O O24 4 0.4527 0.1300 0.2011 1
O O25 4 0.4708 0.2316 0.0384 1
] | 5.322 | 0.021 | 0.6888 | 0.0275 |
MP | Li2V2(SO4)3 | data_[Li8V8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.4613]
_cell_length_b [8.7885]
_cell_length_c [8.9826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2V2(SO4)3]
_chemical_formula_sum '[Li8 V8 S12 O48]'
_cell_volume [983.7383]
_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 0.1823 0.2164 0.2772 1
V V1 8 0.1137 0.2525 0.9624 1
S S2 8 0.1468 0.1024 0.6057 1
S S3 4 0.0000 0.4550 0.2500 1
O O4 8 0.0343 0.1366 0.5749 1
O O5 8 0.0573 0.4549 0.8613 1
O O6 8 0.0806 0.3528 0.1757 1
O O7 8 0.1627 0.0662 0.1133 1
O O8 8 0.1818 0.1687 0.7511 1
O O9 8 0.2162 0.1656 0.4845 1
] | 3.594 | 0.046 | 0.5916 | 0.0509 |
MP | SbClF10 | data_[Sb4Cl4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.9996]
_cell_length_b [15.4388]
_cell_length_c [8.3717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [SbClF10]
_chemical_formula_sum '[Sb4 Cl4 F40]'
_cell_volume [775.4435]
_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
[
Sb Sb0 4 0.0919 0.1422 0.2500 1
Cl Cl1 4 0.4110 0.6607 0.7500 1
F F2 8 0.0892 0.1464 0.0229 1
F F3 8 0.4103 0.6568 0.5501 1
F F4 4 0.1047 0.5452 0.2500 1
F F5 4 0.1654 0.7210 0.2500 1
F F6 4 0.1952 0.6004 0.7500 1
F F7 4 0.2837 0.2452 0.2500 1
F F8 4 0.3514 0.0710 0.2500 1
F F9 4 0.4049 0.0863 0.7500 1
] | 2.371 | 0.0 | 0.4934 | 0.0 |
MP | H11O8 | data_[H11O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3872]
_cell_length_b [4.4889]
_cell_length_c [11.4110]
_cell_angle_alpha [85.8293]
_cell_angle_beta [86.4811]
_cell_angle_gamma [66.8468]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H11O8]
_chemical_formula_sum '[H11 O8]'
_cell_volume [205.9440]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.1302 0.4473 0.0139 1
H H1 1 0.1634 0.4303 0.4984 1
H H2 1 0.3252 0.3461 0.6986 1
H H3 1 0.3342 0.3315 0.2042 1
H H4 1 0.4235 0.5085 0.8028 1
H H5 1 0.4594 0.1203 0.0118 1
H H6 1 0.4791 0.4841 0.2938 1
H H7 1 0.4858 0.1101 0.5018 1
H H8 1 0.5688 0.5542 0.0037 1
H H9 1 0.5767 0.5308 0.4876 1
H H10 1 0.9106 0.5800 0.8185 1
O O11 1 0.2687 0.4108 0.7799 1
O O12 1 0.3458 0.3520 0.2892 1
O O13 1 0.3565 0.3382 0.0449 1
O O14 1 0.3797 0.3247 0.5360 1
O O15 1 0.6656 0.6966 0.8463 1
O O16 1 0.6964 0.6938 0.9743 1
O O17 1 0.7090 0.6758 0.4640 1
O O18 1 0.7204 0.7077 0.3435 1
] | 1.004 | 0.075 | 0.3156 | 0.0745 |
MP | LiMnSiO4 | data_[Li4Mn4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0423]
_cell_length_b [6.4077]
_cell_length_c [4.9173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnSiO4]
_chemical_formula_sum '[Li4 Mn4 Si4 O16]'
_cell_volume [284.9132]
_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 0.1630 0.7500 0.9622 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
Si Si2 4 0.1793 0.2500 0.9647 1
O O3 8 0.1189 0.0380 0.8146 1
O O4 4 0.1317 0.2500 0.2862 1
O O5 4 0.1362 0.7500 0.4011 1
] | 0.991 | 0.044 | 0.3132 | 0.0492 |
MP | Rb2MoO4 | data_[Rb8Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2796]
_cell_length_b [6.4802]
_cell_length_c [11.4361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2MoO4]
_chemical_formula_sum '[Rb8 Mo4 O16]'
_cell_volume [613.5902]
_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 0.0009 0.7500 0.2897 1
Rb Rb1 4 0.1697 0.2500 0.0791 1
Mo Mo2 4 0.2192 0.2500 0.4202 1
O O3 8 0.2159 0.5228 0.8426 1
O O4 4 0.0034 0.2500 0.4314 1
O O5 4 0.1882 0.7500 0.0635 1
] | 4.561 | 0.007 | 0.6502 | 0.0115 |
MP | Cs2InAsBr6 | data_[Cs8In4As4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5121]
_cell_length_b [11.5121]
_cell_length_c [11.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2InAsBr6]
_chemical_formula_sum '[Cs8 In4 As4 Br24]'
_cell_volume [1525.6656]
_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
In In1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2343 1
] | 0.719 | 0.029 | 0.2585 | 0.0354 |
MP | Sr2ZrVO6 | data_[Sr8Zr4V4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.4074]
_cell_length_b [8.1645]
_cell_length_c [5.7134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2ZrVO6]
_chemical_formula_sum '[Sr8 Zr4 V4 O24]'
_cell_volume [532.1205]
_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 0.1243 0.5008 0.2510 1
Zr Zr1 4 0.1244 0.2500 0.7513 1
V V2 4 0.1257 0.7500 0.7526 1
O O3 8 0.1248 0.5059 0.7602 1
O O4 4 0.0012 0.7500 0.9730 1
O O5 4 0.0074 0.7500 0.4945 1
O O6 4 0.2380 0.7500 0.0182 1
O O7 4 0.2464 0.7500 0.5296 1
] | 1.154 | 0.017 | 0.3416 | 0.0232 |
MP | LiTiVO4 | data_[Li4Ti4V4O16]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9232]
_cell_length_b [6.0044]
_cell_length_c [8.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiTiVO4]
_chemical_formula_sum '[Li4 Ti4 V4 O16]'
_cell_volume [300.6919]
_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 0.2500 0.2500 0.2500 1
Ti Ti1 4 0.2500 0.2500 0.7500 1
V V2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0248 0.7550 1
O O4 8 0.2238 0.2500 0.9844 1
] | 0.418 | 0.096 | 0.182 | 0.09 |
MP | H13C3NF4 | data_[H52C12N4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7392]
_cell_length_b [9.4340]
_cell_length_c [10.8416]
_cell_angle_alpha [102.6044]
_cell_angle_beta [91.7559]
_cell_angle_gamma [90.7324]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C3NF4]
_chemical_formula_sum '[H52 C12 N4 F16]'
_cell_volume [771.9697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0101 0.7268 0.2912 1
H H1 2 0.0230 0.8234 0.8192 1
H H2 2 0.0602 0.7468 0.0478 1
H H3 2 0.0616 0.3310 0.2984 1
H H4 2 0.0811 0.1494 0.3234 1
H H5 2 0.1001 0.3362 0.5878 1
H H6 2 0.1066 0.1466 0.5950 1
H H7 2 0.1455 0.4541 0.8688 1
H H8 2 0.1779 0.0153 0.0526 1
H H9 2 0.2198 0.5746 0.1225 1
H H10 2 0.2455 0.2657 0.1237 1
H H11 2 0.2506 0.6656 0.5410 1
H H12 2 0.2520 0.9078 0.4701 1
H H13 2 0.2575 0.5157 0.7468 1
H H14 2 0.2594 0.2194 0.7948 1
H H15 2 0.2693 0.9203 0.6855 1
H H16 2 0.2762 0.9837 0.1972 1
H H17 2 0.3629 0.3715 0.3333 1
H H18 2 0.3771 0.4602 0.8734 1
H H19 2 0.4013 0.1890 0.3515 1
H H20 2 0.4023 0.7248 0.0356 1
H H21 2 0.4070 0.0446 0.0856 1
H H22 2 0.4199 0.1547 0.6052 1
H H23 2 0.4304 0.3442 0.6014 1
H H24 2 0.4664 0.7186 0.2704 1
H H25 2 0.4881 0.7409 0.7660 1
C C26 2 0.0784 0.2167 0.2530 1
C C27 2 0.1030 0.2586 0.6498 1
C C28 2 0.2606 0.4418 0.8121 1
C C29 2 0.2791 0.0496 0.1259 1
C C30 2 0.3918 0.2605 0.2846 1
C C31 2 0.4235 0.2657 0.6620 1
N N32 2 0.2487 0.2035 0.1908 1
N N33 2 0.2616 0.2904 0.7344 1
F F34 2 0.0600 0.2172 0.9548 1
F F35 2 0.2098 0.4952 0.1701 1
F F36 2 0.2298 0.6910 0.0613 1
F F37 2 0.2476 0.8238 0.5623 1
F F38 2 0.2546 0.9749 0.4098 1
F F39 2 0.2552 0.5586 0.5306 1
F F40 2 0.2855 0.9902 0.7685 1
F F41 2 0.4735 0.2592 0.9805 1
] | 7.371 | 0.077 | 0.7715 | 0.076 |
MP | Ho3TaO7 | data_[Ho12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.4309]
_cell_length_b [14.4082]
_cell_length_c [5.3572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Ho3TaO7]
_chemical_formula_sum '[Ho12 Ta4 O28]'
_cell_volume [573.5752]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.1202 0.5286 1
Ho Ho1 4 0.2500 0.2500 0.0000 1
Ta Ta2 4 0.2500 0.0000 0.0000 1
O O3 16 0.2177 0.1200 0.2363 1
O O4 8 0.0000 0.0131 0.7885 1
O O5 4 0.0000 0.2500 0.7586 1
] | 2.013 | 0.247 | 0.4566 | 0.1818 |
MP | La2TiMnO6 | data_[La4Ti2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6372]
_cell_length_b [5.7626]
_cell_length_c [9.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2TiMnO6]
_chemical_formula_sum '[La4 Ti2 Mn2 O12]'
_cell_volume [260.7887]
_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 4 0.2605 0.5465 0.7494 1
Ti Ti1 2 0.5000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1669 0.5303 0.2629 1
O O4 4 0.2676 0.1935 0.0492 1
O O5 4 0.3622 0.7169 0.0530 1
] | 2.213 | 0.024 | 0.4777 | 0.0305 |
MP | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.2551]
_cell_length_b [8.7712]
_cell_length_c [2.5147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [93.8551]
_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
[
C C0 8 0.1845 0.4108 0.5000 1
C C1 8 0.1851 0.8334 0.0000 1
] | 3.327 | 0.268 | 0.573 | 0.1928 |
MP | MgMn2O3 | data_[Mg1Mn2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1106]
_cell_length_b [3.1106]
_cell_length_c [7.6847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MgMn2O3]
_chemical_formula_sum '[Mg1 Mn2 O3]'
_cell_volume [64.3949]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Mn Mn1 2 0.3333 0.6667 0.6713 1
O O2 2 0.3333 0.6667 0.1547 1
O O3 1 0.0000 0.0000 0.5000 1
] | 1.112 | 0.048 | 0.3345 | 0.0526 |
MP | VPbO3 | data_[V1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.8321]
_cell_length_b [3.8321]
_cell_length_c [4.9582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [VPbO3]
_chemical_formula_sum '[V1 Pb1 O3]'
_cell_volume [72.8107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5676 1
Pb Pb1 1 0.0000 0.0000 0.9916 1
O O2 2 0.0000 0.5000 0.6927 1
O O3 1 0.5000 0.5000 0.2269 1
] | 1.372 | 0.022 | 0.3755 | 0.0285 |
MP | Si3Ge(PbO2)8 | data_[Si3Ge1Pb8O16]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8650]
_cell_length_b [7.8943]
_cell_length_c [18.5722]
_cell_angle_alpha [82.6167]
_cell_angle_beta [89.7284]
_cell_angle_gamma [62.2917]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Si3Ge(PbO2)8]
_chemical_formula_sum '[Si3 Ge1 Pb8 O16]'
_cell_volume [1010.4360]
_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
[
Si Si0 1 0.1707 0.0809 0.9166 1
Si Si1 1 0.2558 0.9214 0.0832 1
Si Si2 1 0.7496 0.0872 0.9141 1
Ge Ge3 1 0.8257 0.9152 0.0831 1
Pb Pb4 1 0.0358 0.9332 0.7791 1
Pb Pb5 1 0.2631 0.4510 0.1118 1
Pb Pb6 1 0.2714 0.4900 0.9084 1
Pb Pb7 1 0.4712 0.0309 0.2333 1
Pb Pb8 1 0.5152 0.9728 0.7705 1
Pb Pb9 1 0.7279 0.4963 0.0914 1
Pb Pb10 1 0.7463 0.5407 0.8890 1
Pb Pb11 1 0.9617 0.0603 0.2212 1
O O12 1 0.0265 0.9654 0.0901 1
O O13 1 0.1030 0.3116 0.8972 1
O O14 1 0.1805 0.6351 0.8006 1
O O15 1 0.2703 0.0617 0.1374 1
O O16 1 0.2817 0.9901 0.9979 1
O O17 1 0.2965 0.9523 0.8549 1
O O18 1 0.3271 0.3371 0.2229 1
O O19 1 0.3976 0.6914 0.1080 1
O O20 1 0.6057 0.3170 0.8894 1
O O21 1 0.6661 0.6677 0.7796 1
O O22 1 0.6967 0.0484 0.1518 1
O O23 1 0.7022 0.0180 0.9963 1
O O24 1 0.7486 0.9499 0.8554 1
O O25 1 0.8190 0.3588 0.2002 1
O O26 1 0.9089 0.6654 0.0999 1
O O27 1 0.9751 0.0502 0.9169 1
] | 2.254 | 0.178 | 0.4819 | 0.1432 |
MP | Rb2MnH2OF5 | data_[Rb8Mn4H8O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.6797]
_cell_length_b [8.2288]
_cell_length_c [8.5366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Rb2MnH2OF5]
_chemical_formula_sum '[Rb8 Mn4 H8 O4 F20]'
_cell_volume [679.9652]
_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 0.2093 0.2111 0.7500 1
Mn Mn1 4 0.0000 0.5000 0.0000 1
H H2 8 0.0000 0.1310 0.1578 1
O O3 4 0.0000 0.0586 0.2500 1
F F4 8 0.0000 0.2673 0.0040 1
F F5 8 0.1949 0.5000 0.0000 1
F F6 4 0.0000 0.4892 0.7500 1
] | 0.995 | 0.0 | 0.314 | 0.0 |
MP | Rb2B2Se7 | data_[Rb8B8Se28]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3929]
_cell_length_b [7.5226]
_cell_length_c [13.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2B2Se7]
_chemical_formula_sum '[Rb8 B8 Se28]'
_cell_volume [1344.1751]
_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 0.1040 0.2227 0.5236 1
B B1 8 0.1156 0.2694 0.8491 1
Se Se2 8 0.0812 0.0192 0.7721 1
Se Se3 8 0.1315 0.2990 0.0155 1
Se Se4 8 0.2257 0.3724 0.8364 1
Se Se5 4 0.0000 0.4464 0.7500 1
] | 1.716 | 0.0 | 0.4219 | 0.0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.