Database
stringlengths 6
13
| Reduced Formula
stringlengths 1
23
| CIF
stringlengths 760
15.5k
|
|---|---|---|
agm003349397
|
Ho3Pr6Tb2
|
data_[Tb4Pr12Ho6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.7733]
_cell_length_b [4.7733]
_cell_length_c [34.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb2(Pr2Ho)3]
_chemical_formula_sum '[Tb4 Pr12 Ho6]'
_cell_volume [782.7283]
_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
[
Tb Tb0 4 0.0000 0.0000 0.4554 1
Pr Pr1 8 0.0000 0.5000 0.1197 1
Pr Pr2 4 0.0000 0.0000 0.2928 1
Ho Ho3 4 0.0000 0.0000 0.1929 1
Ho Ho4 2 0.0000 0.0000 0.0000 1
]
|
agm003558743
|
Ac4SeTe3
|
data_[Ac4Te3Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [6.6119]
_cell_length_b [6.6119]
_cell_length_c [6.6119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ac4Te3Se]
_chemical_formula_sum '[Ac4 Te3 Se1]'
_cell_volume [289.0534]
_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
[
Ac Ac0 3 0.0000 0.0000 0.5000 1
Ac Ac1 1 0.5000 0.5000 0.5000 1
Te Te2 3 0.0000 0.5000 0.5000 1
Se Se3 1 0.0000 0.0000 0.0000 1
]
|
agm005580104
|
Ba3Sn3Tl2
|
data_[Ba12Tl8Sn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1829]
_cell_length_b [12.9348]
_cell_length_c [17.3074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Tl2Sn3]
_chemical_formula_sum '[Ba12 Tl8 Sn12]'
_cell_volume [1160.2851]
_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 0.0000 0.0729 0.6090 1
Ba Ba1 4 0.0000 0.3440 0.7500 1
Tl Tl2 8 0.0000 0.2340 0.0947 1
Sn Sn3 8 0.0000 0.3844 0.5464 1
Sn Sn4 4 0.0000 0.3657 0.2500 1
]
|
oqmd-2075044
|
Ce2Ir3Sb4
|
data_[Ce8Sb16Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.3282]
_cell_length_b [4.6073]
_cell_length_c [11.1179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ce2Sb4Ir3]
_chemical_formula_sum '[Ce8 Sb16 Ir12]'
_cell_volume [836.3879]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0061 0.2500 0.2486 1
Ce Ce1 4 0.2486 0.7500 0.5889 1
Sb Sb2 4 0.0681 0.7500 0.4484 1
Sb Sb3 4 0.1050 0.7500 0.0621 1
Sb Sb4 4 0.1510 0.2500 0.7751 1
Sb Sb5 4 0.2098 0.2500 0.3854 1
Ir Ir6 4 0.0568 0.2500 0.9654 1
Ir Ir7 4 0.0926 0.2500 0.5564 1
Ir Ir8 4 0.1806 0.7500 0.2767 1
]
|
agm005258683
|
CFe15Si2Sm2
|
data_[Sm4Fe30Si4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7174]
_cell_length_b [8.4877]
_cell_length_c [6.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Fe15Si2C]
_chemical_formula_sum '[Sm4 Fe30 Si4 C2]'
_cell_volume [525.2325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1578 0.5000 0.3560 1
Fe Fe1 8 0.0925 0.2445 0.6596 1
Fe Fe2 8 0.1468 0.1452 0.2908 1
Fe Fe3 4 0.0000 0.2817 0.0000 1
Fe Fe4 4 0.1558 0.5000 0.8534 1
Fe Fe5 4 0.2500 0.2500 0.0000 1
Fe Fe6 2 0.0000 0.0000 0.5000 1
Si Si7 4 0.1022 0.0000 0.9001 1
C C8 2 0.0000 0.5000 0.0000 1
]
|
agm004539617
|
Ac2Bi3PrRh4
|
data_[Ac2Pr1Bi3Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.6995]
_cell_length_b [4.6995]
_cell_length_c [11.5259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ac2PrBi3Rh4]
_chemical_formula_sum '[Ac2 Pr1 Bi3 Rh4]'
_cell_volume [254.5564]
_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
[
Ac Ac0 2 0.0000 0.5000 0.7746 1
Pr Pr1 1 0.5000 0.5000 0.5000 1
Bi Bi2 2 0.0000 0.5000 0.1236 1
Bi Bi3 1 0.0000 0.0000 0.5000 1
Rh Rh4 2 0.0000 0.5000 0.3553 1
Rh Rh5 1 0.0000 0.0000 0.0000 1
Rh Rh6 1 0.5000 0.5000 0.0000 1
]
|
oqmd-9912209
|
B7EuH8O16
|
data_[Eu2B14H16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7523]
_cell_length_b [7.0124]
_cell_length_c [12.1235]
_cell_angle_alpha [93.9923]
_cell_angle_beta [99.4895]
_cell_angle_gamma [101.9696]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [EuB7(HO2)8]
_chemical_formula_sum '[Eu2 B14 H16 O32]'
_cell_volume [550.6658]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.2187 0.7373 0.4538 1
B B1 2 0.0629 0.3245 0.3569 1
B B2 2 0.1111 0.5081 0.7892 1
B B3 2 0.2634 0.2573 0.5442 1
B B4 2 0.2706 0.1797 0.0148 1
B B5 2 0.3270 0.7937 0.7194 1
B B6 2 0.3450 0.1175 0.3636 1
B B7 2 0.4069 0.8891 0.2162 1
H H8 2 0.0163 0.1084 0.0830 1
H H9 2 0.0636 0.6506 0.1233 1
H H10 2 0.1320 0.0494 0.6400 1
H H11 2 0.1964 0.2293 0.2135 1
H H12 2 0.2788 0.0107 0.8761 1
H H13 2 0.4002 0.7156 0.0765 1
H H14 2 0.4506 0.6598 0.9055 1
H H15 2 0.4626 0.5090 0.6288 1
O O16 2 0.0485 0.4958 0.2993 1
O O17 2 0.0857 0.4043 0.8777 1
O O18 2 0.1274 0.1858 0.6220 1
O O19 2 0.1327 0.8146 0.6518 1
O O20 2 0.1553 0.3841 0.4753 1
O O21 2 0.1588 0.2052 0.0986 1
O O22 2 0.1836 0.0302 0.9307 1
O O23 2 0.1990 0.2234 0.3021 1
O O24 2 0.2995 0.6312 0.7892 1
O O25 2 0.3046 0.0956 0.4758 1
O O26 2 0.3095 0.9229 0.3040 1
O O27 2 0.3223 0.7297 0.1400 1
O O28 2 0.4188 0.9763 0.7945 1
O O29 2 0.4530 0.7589 0.6363 1
O O30 2 0.4641 0.3704 0.6059 1
O O31 2 0.4653 0.2854 0.0180 1
]
|
agm004158965
|
AsFePb2
|
data_[Fe2As2Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1489]
_cell_length_b [4.3465]
_cell_length_c [10.4526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [FeAsPb2]
_chemical_formula_sum '[Fe2 As2 Pb4]'
_cell_volume [188.4929]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.5000 0.0000 0.6911 1
As As1 2 0.0000 0.0000 0.8085 1
Pb Pb2 2 0.0000 0.0000 0.1009 1
Pb Pb3 2 0.5000 0.0000 0.4003 1
]
|
agm005619951
|
Ag6Au2Li3
|
data_[Li6Ag12Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9883]
_cell_length_b [4.0976]
_cell_length_c [10.5922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3(Ag3Au)2]
_chemical_formula_sum '[Li6 Ag12 Au4]'
_cell_volume [374.6374]
_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 0.0994 0.0000 0.6427 1
Li Li1 2 0.0000 0.0000 0.0000 1
Ag Ag2 4 0.0459 0.5000 0.8177 1
Ag Ag3 4 0.1354 0.5000 0.4539 1
Ag Ag4 4 0.2251 0.5000 0.0888 1
Au Au5 4 0.1798 0.0000 0.2744 1
]
|
agm003461521
|
Cd4SmZn2
|
data_[Sm2Zn4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4490]
_cell_length_b [15.5322]
_cell_length_c [4.3959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sm(ZnCd2)2]
_chemical_formula_sum '[Sm2 Zn4 Cd8]'
_cell_volume [303.7698]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.4235 0.5000 1
Cd Cd2 4 0.0000 0.1766 0.5000 1
Cd Cd3 4 0.0000 0.3197 0.0000 1
]
|
agm003644951
|
Au5BeZn4
|
data_[Be1Zn4Au5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0683]
_cell_length_b [3.0683]
_cell_length_c [16.6055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeZn4Au5]
_chemical_formula_sum '[Be1 Zn4 Au5]'
_cell_volume [156.3326]
_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
[
Be Be0 1 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.1890 1
Zn Zn2 2 0.0000 0.0000 0.3963 1
Au Au3 2 0.5000 0.5000 0.0852 1
Au Au4 2 0.5000 0.5000 0.2931 1
Au Au5 1 0.5000 0.5000 0.5000 1
]
|
agm005617399
|
AcPr3Tl2
|
data_[Ac1Pr3Tl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7911]
_cell_length_b [3.7911]
_cell_length_c [13.9168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AcPr3Tl2]
_chemical_formula_sum '[Ac1 Pr3 Tl2]'
_cell_volume [200.0179]
_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
[
Ac Ac0 1 0.5000 0.5000 0.5000 1
Pr Pr1 2 0.0000 0.0000 0.3060 1
Pr Pr2 1 0.0000 0.0000 0.0000 1
Tl Tl3 2 0.5000 0.5000 0.1556 1
]
|
agm005616886
|
Sm2Zn6Zr
|
data_[Sm2Zr1Zn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [7.7829]
_cell_length_b [7.7829]
_cell_length_c [3.3885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Sm2ZrZn6]
_chemical_formula_sum '[Sm2 Zr1 Zn6]'
_cell_volume [177.7565]
_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
[
Sm Sm0 2 0.3333 0.6667 0.0000 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
Zn Zn2 6 0.0000 0.3244 0.5000 1
]
|
agm005180875
|
HRhSbSm
|
data_[Sm1Sb1H1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.6575]
_cell_length_b [4.6575]
_cell_length_c [3.6822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SmSbHRh]
_chemical_formula_sum '[Sm1 Sb1 H1 Rh1]'
_cell_volume [69.1725]
_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
[
Sm Sm0 1 0.3333 0.6667 0.0000 1
Sb Sb1 1 0.6667 0.3333 0.5000 1
H H2 1 0.0000 0.0000 0.0000 1
Rh Rh3 1 0.0000 0.0000 0.5000 1
]
|
oqmd-5845986
|
C4CdH2N4S6
|
data_[Cd4H8C16S24N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
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 [Pbcn]
_cell_length_a [12.9165]
_cell_length_b [11.6506]
_cell_length_c [7.7682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CdH2C4(S3N2)2]
_chemical_formula_sum '[Cd4 H8 C16 S24 N16]'
_cell_volume [1169.0039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.1383 0.7500 1
H H1 8 0.1681 0.1537 0.0856 1
C C2 8 0.0916 0.3115 0.0760 1
C C3 8 0.2496 0.3944 0.2050 1
S S4 8 0.0277 0.2784 0.4990 1
S S5 8 0.1285 0.4478 0.1410 1
S S6 8 0.1606 0.0159 0.7972 1
N N7 8 0.1722 0.2412 0.1036 1
N N8 8 0.2398 0.2163 0.6752 1
]
|
agm001987693
|
AuEuI2
|
data_[Eu3Au3I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5020]
_cell_length_b [4.5020]
_cell_length_c [28.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [EuAuI2]
_chemical_formula_sum '[Eu3 Au3 I6]'
_cell_volume [500.0472]
_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
[
Eu Eu0 3 -0.0000 -0.0000 0.5000 1
Au Au1 3 0.0000 0.0000 0.0000 1
I I2 6 0.0000 0.0000 0.0978 1
]
|
agm001575170
|
BaClInSc2
|
data_[Ba1Sc2In1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8734]
_cell_length_b [5.8734]
_cell_length_c [6.7807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaSc2InCl]
_chemical_formula_sum '[Ba1 Sc2 In1 Cl1]'
_cell_volume [233.9138]
_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 0.0000 0.0000 0.5000 1
Sc Sc1 2 0.0000 0.5000 0.0000 1
In In2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.5000 0.5000 0.5000 1
]
|
agm001132992
|
Er2HoTe
|
data_[Ho1Er2Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Er 1.2400 1.7500 1.0300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8305]
_cell_length_b [3.8305]
_cell_length_c [7.8173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoEr2Te]
_chemical_formula_sum '[Ho1 Er2 Te1]'
_cell_volume [114.6995]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.5000 0.5000 0.0000 1
Er Er1 2 0.0000 0.0000 0.2732 1
Te Te2 1 0.5000 0.5000 0.5000 1
]
|
agm2000042450
|
CdTl2
|
data_[Tl6Cd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.5882]
_cell_length_b [8.5882]
_cell_length_c [17.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Tl2Cd]
_chemical_formula_sum '[Tl6 Cd3]'
_cell_volume [1127.2399]
_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
[
Tl Tl0 6 0.2076 0.4162 0.4500 1
Cd Cd1 3 0.0000 0.2020 0.6000 1
]
|
agm005948393
|
Au3RhZn4
|
data_[Zn4Rh1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1701]
_cell_length_b [3.1701]
_cell_length_c [12.4018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zn4RhAu3]
_chemical_formula_sum '[Zn4 Rh1 Au3]'
_cell_volume [124.6363]
_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
[
Zn Zn0 2 0.0000 0.0000 0.1117 1
Zn Zn1 2 0.0000 0.0000 0.3707 1
Rh Rh2 1 0.5000 0.5000 0.0000 1
Au Au3 2 0.5000 0.5000 0.2412 1
Au Au4 1 0.5000 0.5000 0.5000 1
]
|
agm002160678
|
Hf2MgTl
|
data_[Hf8Mg4Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0329]
_cell_length_b [7.0329]
_cell_length_c [7.0329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Hf2MgTl]
_chemical_formula_sum '[Hf8 Mg4 Tl4]'
_cell_volume [347.8636]
_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
[
Hf Hf0 8 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
]
|
agm004303100
|
RhRuZn2
|
data_[Zn2Ru1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.7519]
_cell_length_b [3.7708]
_cell_length_c [5.4231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Zn2RuRh]
_chemical_formula_sum '[Zn2 Ru1 Rh1]'
_cell_volume [56.2747]
_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
[
Zn Zn0 1 0.0000 0.0000 0.9998 1
Zn Zn1 1 0.5000 0.5000 0.2505 1
Ru Ru2 1 0.5000 0.5000 0.7476 1
Rh Rh3 1 0.0000 0.0000 0.5021 1
]
|
agm003890144
|
CaOsW
|
data_[Ca1Os1W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Os 2.2000 1.3000 0.6730
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.5696]
_cell_length_b [4.5696]
_cell_length_c [2.9682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaOsW]
_chemical_formula_sum '[Ca1 Os1 W1]'
_cell_volume [53.6753]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.9987 1
Os Os1 1 0.6667 0.3333 0.3868 1
W W2 1 0.3333 0.6667 0.6145 1
]
|
agm002001991
|
H2HoU
|
data_[Ho3U3H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.4017]
_cell_length_b [3.4017]
_cell_length_c [18.3122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoUH2]
_chemical_formula_sum '[Ho3 U3 H6]'
_cell_volume [183.5082]
_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
[
Ho Ho0 3 -0.0000 -0.0000 0.5000 1
U U1 3 0.0000 0.0000 0.0000 1
H H2 6 0.0000 0.0000 0.1206 1
]
|
agm002581296
|
CrS3Zn
|
data_[Zn1Cr1S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.4916]
_cell_length_b [4.4916]
_cell_length_c [4.4916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnCrS3]
_chemical_formula_sum '[Zn1 Cr1 S3]'
_cell_volume [90.6145]
_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
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cr Cr1 1 0.0000 0.0000 0.0000 1
S S2 3 0.0000 0.0000 0.5000 1
]
|
agm2000093331
|
Br3RuSe
|
data_[Ru2Se2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1615]
_cell_length_b [8.4580]
_cell_length_c [17.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RuSeBr3]
_chemical_formula_sum '[Ru2 Se2 Br6]'
_cell_volume [1240.8020]
_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
[
Ru Ru0 2 0.0840 0.0000 0.5000 1
Se Se1 2 0.3165 0.5000 0.5192 1
Br Br2 4 0.1411 0.2415 0.4384 1
Br Br3 2 0.2642 0.0000 0.6039 1
]
|
agm005540218
|
Cd15Pt
|
data_[Cd15Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.1370]
_cell_length_b [6.1370]
_cell_length_c [10.4597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Cd15Pt]
_chemical_formula_sum '[Cd15 Pt1]'
_cell_volume [341.1683]
_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
[
Cd Cd0 6 0.3284 0.1642 0.2374 1
Cd Cd1 3 0.0069 0.5035 0.0000 1
Cd Cd2 3 0.5026 0.0051 0.5000 1
Cd Cd3 2 0.3333 0.6667 0.2580 1
Cd Cd4 1 0.0000 0.0000 0.5000 1
Pt Pt5 1 0.0000 0.0000 0.0000 1
]
|
agm004241503
|
HgWY2
|
data_[Y4Hg2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hg 2.0000 1.5000 1.2450
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.0889]
_cell_length_b [4.6824]
_cell_length_c [9.7281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Y2HgW]
_chemical_formula_sum '[Y4 Hg2 W2]'
_cell_volume [186.2541]
_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
[
Y Y0 2 0.0000 0.0000 0.9921 1
Y Y1 2 0.0000 0.5000 0.7571 1
Hg Hg2 2 0.0000 0.0000 0.5133 1
W W3 2 0.0000 0.5000 0.2375 1
]
|
agm001983848
|
ClEu2La
|
data_[La3Eu6Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Eu 1.2000 1.8500 1.1985
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8553]
_cell_length_b [3.8553]
_cell_length_c [32.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LaEu2Cl]
_chemical_formula_sum '[La3 Eu6 Cl3]'
_cell_volume [412.7849]
_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 -0.0000 0.5000 1
Eu Eu1 6 0.0000 0.0000 0.2656 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
]
|
agm004746203
|
Fe2NpP2Pa
|
data_[Np1Pa1Fe2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Pa 1.5000 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9250]
_cell_length_b [3.9250]
_cell_length_c [7.3215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NpPa(FeP)2]
_chemical_formula_sum '[Np1 Pa1 Fe2 P2]'
_cell_volume [97.6793]
_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
[
Np Np0 1 0.0000 0.0000 0.0000 1
Pa Pa1 1 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.3333 0.6667 0.7788 1
P P3 2 0.3333 0.6667 0.2580 1
]
|
oqmd-9910532
|
As6Be2Ca3O20Si2Ti
|
data_[Ca6Ti2Be4Si4As12O40]
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
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.2813]
_cell_length_b [8.2813]
_cell_length_c [15.1339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Ca3TiBe2Si2(As3O10)2]
_chemical_formula_sum '[Ca6 Ti2 Be4 Si4 As12 O40]'
_cell_volume [898.8390]
_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 6 0.0000 0.4095 0.7500 1
Ti Ti1 2 0.0000 0.0000 0.2500 1
Be Be2 4 0.3333 0.6667 0.1352 1
Si Si3 4 0.3333 0.6667 0.4287 1
As As4 12 0.0229 0.2964 0.1013 1
O O5 12 0.1014 0.2214 0.8275 1
O O6 12 0.1247 0.5320 0.3858 1
O O7 12 0.1849 0.4620 0.1780 1
O O8 4 0.3333 0.6667 0.0328 1
]
|
agm003719113
|
AcCd3Cu
|
data_[Ac4Cd12Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3857]
_cell_length_b [4.4473]
_cell_length_c [11.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AcCd3Cu]
_chemical_formula_sum '[Ac4 Cd12 Cu4]'
_cell_volume [494.3409]
_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
[
Ac Ac0 4 0.1837 0.2500 0.9889 1
Cd Cd1 4 0.0559 0.2500 0.5862 1
Cd Cd2 4 0.1100 0.7500 0.7694 1
Cd Cd3 4 0.1357 0.7500 0.2091 1
Cu Cu4 4 0.1253 0.2500 0.3613 1
]
|
agm005832896
|
Cd10NaPt3
|
data_[Na8Cd80Pt24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.8649]
_cell_length_b [13.8649]
_cell_length_c [13.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaCd10Pt3]
_chemical_formula_sum '[Na8 Cd80 Pt24]'
_cell_volume [2665.3111]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Cd Cd1 48 0.0000 0.1681 0.1681 1
Cd Cd2 32 0.1171 0.1171 0.3829 1
Pt Pt3 24 0.0000 0.0000 0.2693 1
]
|
agm001535654
|
MnNi2OTc
|
data_[Mn1Tc1Ni2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tc 1.9000 1.3500 0.7417
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6047]
_cell_length_b [4.6047]
_cell_length_c [3.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnTcNi2O]
_chemical_formula_sum '[Mn1 Tc1 Ni2 O1]'
_cell_volume [78.8993]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.5000 0.5000 1
Tc Tc1 1 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.0000 0.5000 0.0000 1
O O3 1 0.0000 0.0000 0.5000 1
]
|
agm006066287
|
Cd5In7K
|
data_[K2Cd10In14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.0092]
_cell_length_b [10.6608]
_cell_length_c [10.9243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KCd5In7]
_chemical_formula_sum '[K2 Cd10 In14]'
_cell_volume [699.8447]
_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 0.9996 1
Cd Cd1 8 0.2500 0.2541 0.2509 1
Cd Cd2 2 0.0000 0.5000 0.2832 1
In In3 4 0.0000 0.2914 0.4994 1
In In4 4 0.0000 0.3521 0.0000 1
In In5 2 0.0000 0.0000 0.3528 1
In In6 2 0.0000 0.0000 0.6456 1
In In7 2 0.0000 0.5000 0.7165 1
]
|
agm2000133044
|
CdCl6Mg2
|
data_[Mg2Cd1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.4847]
_cell_length_b [6.4847]
_cell_length_c [17.8048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Mg2CdCl6]
_chemical_formula_sum '[Mg2 Cd1 Cl6]'
_cell_volume [648.4158]
_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 2 0.3333 0.6667 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.5000 1
Cl Cl2 6 0.0000 0.3488 0.4212 1
]
|
oqmd-9130312
|
Eu2O6TeV
|
data_[Eu4V2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.4901]
_cell_length_b [5.4901]
_cell_length_c [8.0601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Eu2VTeO6]
_chemical_formula_sum '[Eu4 V2 Te2 O12]'
_cell_volume [242.9369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0000 0.5000 0.2500 1
V V1 2 0.0000 0.0000 0.5000 1
Te Te2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1715 0.3051 0.0000 1
O O4 4 0.0000 0.0000 0.2394 1
]
|
agm003561374
|
Hg3Se4Tl
|
data_[Tl2Hg6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.3805]
_cell_length_b [6.3805]
_cell_length_c [12.7034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [TlHg3Se4]
_chemical_formula_sum '[Tl2 Hg6 Se8]'
_cell_volume [517.1702]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.0000 1
Hg Hg1 4 0.0000 0.5000 0.2500 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Se Se3 8 0.2400 0.2400 0.3706 1
]
|
agm002832572
|
AuGaW2
|
data_[Ga4W8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
W 2.3600 1.3500 0.7667
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.1998]
_cell_length_b [7.1998]
_cell_length_c [5.4047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [GaW2Au]
_chemical_formula_sum '[Ga4 W8 Au4]'
_cell_volume [280.1650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.5000 1
W W1 8 0.2362 0.2500 0.6250 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
oqmd-9140756
|
CaO3Ta
|
data_[Ca4Ta4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0445]
_cell_length_b [10.1466]
_cell_length_c [7.4819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaTaO3]
_chemical_formula_sum '[Ca4 Ta4 O12]'
_cell_volume [231.1207]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2516 0.7500 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.3657 0.0615 1
O O3 4 0.0000 0.0683 0.2500 1
]
|
agm005625146
|
Cd3Cs2K9
|
data_[Cs8K36Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [20.6636]
_cell_length_b [11.2156]
_cell_length_c [16.1034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2(K3Cd)3]
_chemical_formula_sum '[Cs8 K36 Cd12]'
_cell_volume [3336.6581]
_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 0.1914 0.4334 0.7502 1
K K1 8 0.0574 0.4547 0.4215 1
K K2 8 0.0909 0.1060 0.5349 1
K K3 8 0.1065 0.1904 0.2530 1
K K4 8 0.2253 0.0870 0.9392 1
K K5 4 0.0000 0.1854 0.7500 1
Cd Cd6 8 0.0989 0.2421 0.0226 1
Cd Cd7 4 0.2500 0.2500 0.5000 1
]
|
agm001644806
|
GaHHfTc2
|
data_[Hf1Ga1Tc2H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
Tc 1.9000 1.3500 0.7417
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0737]
_cell_length_b [4.0737]
_cell_length_c [3.9936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfGaTc2H]
_chemical_formula_sum '[Hf1 Ga1 Tc2 H1]'
_cell_volume [66.2719]
_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
[
Hf Hf0 1 0.0000 0.0000 0.5000 1
Ga Ga1 1 0.5000 0.5000 0.5000 1
Tc Tc2 2 0.0000 0.5000 0.0000 1
H H3 1 0.0000 0.0000 0.0000 1
]
|
agm004804512
|
Au4Ca2PrSm
|
data_[Ca6Pr3Sm3Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Sm 1.1700 1.8500 1.2290
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1869]
_cell_length_b [5.1869]
_cell_length_c [25.4063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2PrSmAu4]
_chemical_formula_sum '[Ca6 Pr3 Sm3 Au12]'
_cell_volume [591.9503]
_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 0.2496 1
Pr Pr1 3 0.0000 0.0000 0.0000 1
Sm Sm2 3 -0.0000 -0.0000 0.5000 1
Au Au3 6 0.0000 0.0000 0.1264 1
Au Au4 6 0.0000 0.0000 0.3767 1
]
|
agm003738737
|
H4RuY
|
data_[Y4H16Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1592]
_cell_length_b [9.0450]
_cell_length_c [5.6114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [YH4Ru]
_chemical_formula_sum '[Y4 H16 Ru4]'
_cell_volume [244.3332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.3647 0.2500 1
H H1 8 0.0005 0.8719 0.4661 1
H H2 8 0.1526 0.5761 0.1597 1
Ru Ru3 4 0.0000 0.0493 0.2500 1
]
|
agm003520417
|
CaGa8Pt2
|
data_[Ca1Ga8Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.8240]
_cell_length_b [5.8240]
_cell_length_c [7.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca(Ga4Pt)2]
_chemical_formula_sum '[Ca1 Ga8 Pt2]'
_cell_volume [269.7845]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Ga Ga1 8 0.2447 0.2447 0.2005 1
Pt Pt2 2 0.0000 0.5000 0.0000 1
]
|
agm005202666
|
AsLaOTc
|
data_[La2Tc2As2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tc 1.9000 1.3500 0.7417
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0634]
_cell_length_b [4.0634]
_cell_length_c [9.0334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaTcAsO]
_chemical_formula_sum '[La2 Tc2 As2 O2]'
_cell_volume [149.1516]
_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 0.3635 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.8359 1
O O3 2 0.0000 0.0000 0.5000 1
]
|
agm004076096
|
Li2SbTc
|
data_[Li4Tc2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tc 1.9000 1.3500 0.7417
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2180]
_cell_length_b [2.8277]
_cell_length_c [5.2359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2TcSb]
_chemical_formula_sum '[Li4 Tc2 Sb2]'
_cell_volume [135.7476]
_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 0.0061 0.0000 0.9927 1
Li Li1 2 0.2467 0.0000 0.7665 1
Tc Tc2 2 0.2506 0.5000 0.2634 1
Sb Sb3 2 0.4967 0.0000 0.4774 1
]
|
oqmd-5493773
|
BiCl6Cs2Tl
|
data_[Cs8Tl4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4618]
_cell_length_b [11.4618]
_cell_length_c [11.4618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlBiCl6]
_chemical_formula_sum '[Cs8 Tl4 Bi4 Cl24]'
_cell_volume [1505.7651]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2367 1
]
|
agm003588648
|
AuPd8Pt3
|
data_[Pd16Pt6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.4280]
_cell_length_b [6.4280]
_cell_length_c [10.9385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Pd8Pt3Au]
_chemical_formula_sum '[Pd16 Pt6 Au2]'
_cell_volume [451.9660]
_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
[
Pd Pd0 16 0.2449 0.2449 0.3735 1
Pt Pt1 4 0.0000 0.5000 0.2500 1
Pt Pt2 2 0.0000 0.0000 0.5000 1
Au Au3 2 0.0000 0.0000 0.0000 1
]
|
agm005909649
|
Er8HgOs2
|
data_[Er16Hg2Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Hg 2.0000 1.5000 1.2450
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.1480]
_cell_length_b [15.7055]
_cell_length_c [6.8947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Er8HgOs2]
_chemical_formula_sum '[Er16 Hg2 Os4]'
_cell_volume [557.4440]
_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
[
Er Er0 4 0.0000 0.1106 0.8138 1
Er Er1 4 0.0000 0.2896 0.4943 1
Er Er2 4 0.0000 0.3343 0.9529 1
Er Er3 2 0.0000 0.0000 0.3658 1
Er Er4 2 0.0000 0.5000 0.5819 1
Hg Hg5 2 0.0000 0.5000 0.1587 1
Os Os6 4 0.0000 0.1692 0.1862 1
]
|
agm002384477
|
AuOs2Yb3
|
data_[Yb3Os2Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Os 2.2000 1.3000 0.6730
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6131]
_cell_length_b [3.6131]
_cell_length_c [9.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Yb3Os2Au]
_chemical_formula_sum '[Yb3 Os2 Au1]'
_cell_volume [122.7692]
_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
[
Yb Yb0 2 0.0000 0.0000 0.3173 1
Yb Yb1 1 0.0000 0.0000 0.0000 1
Os Os2 2 0.5000 0.5000 0.1393 1
Au Au3 1 0.5000 0.5000 0.5000 1
]
|
agm003710273
|
GeInPd3
|
data_[In4Ge4Pd12]
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
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5152]
_cell_length_b [5.6551]
_cell_length_c [7.1771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InGePd3]
_chemical_formula_sum '[In4 Ge4 Pd12]'
_cell_volume [358.4668]
_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 2 0.1468 0.5000 0.0702 1
In In1 2 0.4396 0.0000 0.4963 1
Ge Ge2 2 0.1143 0.0000 0.4315 1
Ge Ge3 2 0.4164 0.5000 0.8441 1
Pd Pd4 4 0.1785 0.2440 0.7459 1
Pd Pd5 4 0.4279 0.2523 0.1524 1
Pd Pd6 2 0.1736 0.0000 0.1151 1
Pd Pd7 2 0.3638 0.5000 0.4876 1
]
|
agm2000090076
|
As3MnPb
|
data_[Mn2As6Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.3902]
_cell_length_b [5.8699]
_cell_length_c [18.5669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnAs3Pb]
_chemical_formula_sum '[Mn2 As6 Pb2]'
_cell_volume [914.4180]
_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 0.0674 0.5000 0.4990 1
As As1 4 0.3124 0.2530 0.4962 1
As As2 2 0.3741 0.0000 0.6004 1
Pb Pb3 2 0.0664 0.0000 0.4082 1
]
|
oqmd-6746340
|
GaNaSTe
|
data_[Na4Ga4Te4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3433]
_cell_length_b [9.4047]
_cell_length_c [6.7147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaGaTeS]
_chemical_formula_sum '[Na4 Ga4 Te4 S4]'
_cell_volume [457.0660]
_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 0.0965 0.1468 0.5037 1
Ga Ga1 4 0.1414 0.3900 0.0007 1
Te Te2 4 0.2834 0.1472 0.2489 1
S S3 4 0.2286 0.4076 0.7467 1
]
|
agm003569108
|
Ho3TbTe6
|
data_[Tb6Ho18Te36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.7872]
_cell_length_b [12.7872]
_cell_length_c [15.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb(HoTe2)3]
_chemical_formula_sum '[Tb6 Ho18 Te36]'
_cell_volume [2187.5651]
_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
[
Tb Tb0 3 0.0000 0.0000 0.0000 1
Tb Tb1 3 0.0000 0.0000 0.5000 1
Ho Ho2 18 0.0571 0.2748 0.7001 1
Te Te3 18 0.0157 0.2105 0.8933 1
Te Te4 18 0.0341 0.1973 0.3746 1
]
|
agm003359711
|
Dy4Nd5Y2
|
data_[Nd10Dy8Y4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8080]
_cell_length_b [6.7705]
_cell_length_c [6.6781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5(Dy2Y)2]
_chemical_formula_sum '[Nd10 Dy8 Y4]'
_cell_volume [747.4830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0889 0.2662 0.9051 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
Dy Dy2 4 0.0910 0.5000 0.4084 1
Y Y3 4 0.2031 0.0000 0.3106 1
Dy Dy4 4 0.2449 0.0000 0.8216 1
]
|
agm004646164
|
NP2Pr6Te3
|
data_[Pr12Te6P4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2572]
_cell_length_b [12.5334]
_cell_length_c [7.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Te3P2N]
_chemical_formula_sum '[Pr12 Te6 P4 N2]'
_cell_volume [667.0039]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2227 0.1556 0.2016 1
Pr Pr1 4 0.2444 0.0000 0.7909 1
Te Te2 4 0.0000 0.1741 0.5000 1
Te Te3 2 0.0000 0.5000 0.5000 1
P P4 4 0.0000 0.3342 0.0000 1
N N5 2 0.0000 0.0000 0.0000 1
]
|
mp-554044
|
C4H12K2NiO14
|
data_[K4Ni2H24C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7119]
_cell_length_b [6.8300]
_cell_length_c [13.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2NiH12(C2O7)2]
_chemical_formula_sum '[K4 Ni2 H24 C8 O28]'
_cell_volume [704.2437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.3200 0.1548 0.3792 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0553 0.5853 0.1568 1
H H3 4 0.0605 0.5132 0.2710 1
H H4 4 0.2100 0.2157 0.6178 1
H H5 4 0.3217 0.0901 0.1485 1
H H6 4 0.4151 0.5086 0.2352 1
H H7 4 0.4298 0.5880 0.3520 1
C C8 4 0.2279 0.6800 0.0444 1
C C9 4 0.2561 0.6882 0.4584 1
O O10 4 0.0006 0.0056 0.6885 1
O O11 4 0.1132 0.7392 0.0717 1
O O12 4 0.1629 0.5333 0.4255 1
O O13 4 0.2065 0.1453 0.1358 1
O O14 4 0.3189 0.5280 0.0822 1
O O15 4 0.3679 0.7397 0.4289 1
O O16 4 0.4835 0.0033 0.8183 1
]
|
agm005626787
|
Ce3GeSe2
|
data_[Ce6Ge2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2371]
_cell_length_b [5.9615]
_cell_length_c [12.6501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ce3GeSe2]
_chemical_formula_sum '[Ce6 Ge2 Se4]'
_cell_volume [319.5376]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.3349 1
Ce Ce1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.0000 1
Se Se3 4 0.0000 0.5000 0.3332 1
]
|
agm004944100
|
MgRh6Sm2U
|
data_[Sm6Mg3U3Rh18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
U 1.3800 1.7500 0.9913
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7850]
_cell_length_b [5.7850]
_cell_length_c [23.5718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm2MgURh6]
_chemical_formula_sum '[Sm6 Mg3 U3 Rh18]'
_cell_volume [683.1698]
_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
[
Sm Sm0 6 0.0000 0.0000 0.2097 1
Mg Mg1 3 0.0000 0.0000 0.0000 1
U U2 3 -0.0000 -0.0000 0.5000 1
Rh Rh3 18 0.0095 0.5047 0.7579 1
]
|
agm004431053
|
P2RuTc
|
data_[Tc1P2Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.9398]
_cell_length_b [3.6699]
_cell_length_c [5.1171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [TcP2Ru]
_chemical_formula_sum '[Tc1 P2 Ru1]'
_cell_volume [55.2084]
_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
[
Tc Tc0 1 0.0000 0.5000 0.0000 1
P P1 2 0.5000 0.0000 0.2187 1
Ru Ru2 1 0.5000 0.5000 0.5000 1
]
|
agm005265268
|
Al12Mg16Te
|
data_[Mg32Al24Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.6002]
_cell_length_b [10.6002]
_cell_length_c [10.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Mg16Al12Te]
_chemical_formula_sum '[Mg32 Al24 Te2]'
_cell_volume [1191.0955]
_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 24 0.0453 0.3582 0.6418 1
Mg Mg1 8 0.1666 0.8334 0.8334 1
Al Al2 24 0.0930 0.0930 0.7193 1
Te Te3 2 0.0000 0.0000 0.0000 1
]
|
agm005680805
|
Be12Co5Zr2
|
data_[Zr6Be36Co15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.7526]
_cell_length_b [7.7526]
_cell_length_c [11.1907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2Be12Co5]
_chemical_formula_sum '[Zr6 Be36 Co15]'
_cell_volume [582.4805]
_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
[
Zr Zr0 6 0.0000 0.0000 0.3377 1
Be Be1 18 0.0000 0.2862 0.0000 1
Be Be2 18 0.0018 0.5009 0.8442 1
Co Co3 9 0.0000 0.5000 0.5000 1
Co Co4 6 0.0000 0.0000 0.0992 1
]
|
agm004852119
|
AuGeLi2Se4
|
data_[Li4Ge2Au2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.9533]
_cell_length_b [7.4030]
_cell_length_c [6.6770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2GeAuSe4]
_chemical_formula_sum '[Li4 Ge2 Au2 Se8]'
_cell_volume [393.1335]
_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 0.2323 0.6938 0.0176 1
Ge Ge1 2 0.0000 0.1780 0.0061 1
Au Au2 2 0.0000 0.8407 0.4447 1
Se Se3 4 0.2349 0.3570 0.8935 1
Se Se4 2 0.0000 0.1767 0.3652 1
Se Se5 2 0.0000 0.8839 0.8618 1
]
|
agm006122067
|
Ac6CuSe5
|
data_[Ac12Cu2Se10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7885]
_cell_length_b [13.4432]
_cell_length_c [7.7522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6179]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6CuSe5]
_chemical_formula_sum '[Ac12 Cu2 Se10]'
_cell_volume [764.5566]
_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
[
Ac Ac0 8 0.2443 0.1633 0.2448 1
Ac Ac1 4 0.2438 0.0000 0.7523 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Se Se3 4 0.0000 0.1718 0.5000 1
Se Se4 4 0.0000 0.3345 0.0000 1
Se Se5 2 0.0000 0.5000 0.5000 1
]
|
oqmd-7111818
|
CoOPSi
|
data_[Co2Si2P2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.5387]
_cell_length_b [7.8627]
_cell_length_c [4.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CoSiPO]
_chemical_formula_sum '[Co2 Si2 P2 O2]'
_cell_volume [124.3623]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0951 0.4322 1
Si Si1 2 0.5000 0.3726 0.0190 1
P P2 2 0.0000 0.2071 0.9304 1
O O3 2 0.5000 0.4332 0.3724 1
]
|
mp-1188207
|
W5Zr3
|
data_[Zr12W20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.6610]
_cell_length_b [10.6610]
_cell_length_c [5.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr3W5]
_chemical_formula_sum '[Zr12 W20]'
_cell_volume [603.8759]
_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
[
Zr Zr0 8 0.1881 0.3119 0.0000 1
Zr Zr1 4 0.0000 0.0000 0.2500 1
W W2 16 0.0585 0.2581 0.5000 1
W W3 4 0.0000 0.5000 0.2500 1
]
|
agm001327901
|
AlCdLaNa
|
data_[Na4La4Al4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5242]
_cell_length_b [7.5242]
_cell_length_c [7.5242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [NaLaAlCd]
_chemical_formula_sum '[Na4 La4 Al4 Cd4]'
_cell_volume [425.9730]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
La La1 4 0.0000 0.0000 0.0000 1
Al Al2 4 0.2500 0.2500 0.7500 1
Cd Cd3 4 0.2500 0.2500 0.2500 1
]
|
oqmd-6500771
|
HoNOTi
|
data_[Ho2Ti2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9459]
_cell_length_b [3.9459]
_cell_length_c [7.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [HoTiNO]
_chemical_formula_sum '[Ho2 Ti2 N2 O2]'
_cell_volume [122.2383]
_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 0.0000 0.5000 0.1315 1
Ti Ti1 2 0.0000 0.0000 0.5000 1
N N2 2 0.0000 0.5000 0.5587 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
agm005544483
|
Pt4W
|
data_[Pt12W3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7748]
_cell_length_b [2.7748]
_cell_length_c [36.5834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pt4W]
_chemical_formula_sum '[Pt12 W3]'
_cell_volume [243.9398]
_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
[
Pt Pt0 6 0.0000 0.0000 0.1998 1
Pt Pt1 6 0.0000 0.0000 0.2725 1
W W2 3 0.0000 0.0000 0.0000 1
]
|
agm004294845
|
PTa2Tc
|
data_[Ta2Tc1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tc 1.9000 1.3500 0.7417
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2363]
_cell_length_b [3.2363]
_cell_length_c [6.1146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ta2TcP]
_chemical_formula_sum '[Ta2 Tc1 P1]'
_cell_volume [64.0444]
_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
[
Ta Ta0 1 0.0000 0.0000 0.9636 1
Ta Ta1 1 0.5000 0.5000 0.2731 1
Tc Tc2 1 0.0000 0.0000 0.4948 1
P P3 1 0.5000 0.5000 0.7685 1
]
|
agm003396692
|
Ag2CaPd2
|
data_[Ca4Ag8Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9917]
_cell_length_b [3.9917]
_cell_length_c [25.8468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca(AgPd)2]
_chemical_formula_sum '[Ca4 Ag8 Pd8]'
_cell_volume [411.8387]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.3781 1
Ag Ag1 4 0.0000 0.0000 0.1771 1
Ag Ag2 4 0.0000 0.5000 0.0000 1
Pd Pd3 4 0.0000 0.0000 0.0749 1
Pd Pd4 4 0.0000 0.5000 0.2500 1
]
|
agm003597683
|
AcPbSm
|
data_[Ac2Sm2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Sm 1.1700 1.8500 1.2290
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.8742]
_cell_length_b [4.8742]
_cell_length_c [9.0889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [AcSmPb]
_chemical_formula_sum '[Ac2 Sm2 Pb2]'
_cell_volume [215.9312]
_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
[
Ac Ac0 2 0.0000 0.5000 0.1495 1
Sm Sm1 2 0.0000 0.0000 0.5000 1
Pb Pb2 2 0.0000 0.5000 0.7591 1
]
|
agm001840833
|
CeNbZr
|
data_[Ce2Zr2Nb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.5003]
_cell_length_b [3.5003]
_cell_length_c [10.7821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CeZrNb]
_chemical_formula_sum '[Ce2 Zr2 Nb2]'
_cell_volume [132.1070]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0109 1
Zr Zr1 2 0.0000 0.0000 0.3255 1
Nb Nb2 2 0.0000 0.0000 0.6635 1
]
|
agm004423770
|
BaOsTa2
|
data_[Ba2Ta4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0719]
_cell_length_b [5.5747]
_cell_length_c [10.8330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaTa2Os]
_chemical_formula_sum '[Ba2 Ta4 Os2]'
_cell_volume [185.5094]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.5000 1
Ta Ta1 4 0.0000 0.0000 0.3035 1
Os Os2 2 0.0000 0.5000 0.0000 1
]
|
agm003401548
|
Ga2La2Y
|
data_[La8Y4Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1796]
_cell_length_b [4.8000]
_cell_length_c [11.3271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.3035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La2YGa2]
_chemical_formula_sum '[La8 Y4 Ga8]'
_cell_volume [571.7266]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0236 0.5000 0.6836 1
La La1 4 0.1885 0.5000 0.1018 1
Y Y2 4 0.2057 0.0000 0.3598 1
Ga Ga3 4 0.0380 0.0000 0.9090 1
Ga Ga4 4 0.1262 0.0000 0.5727 1
]
|
agm001097510
|
PrSc2Y
|
data_[Pr4Y4Sc8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7540]
_cell_length_b [7.7540]
_cell_length_c [7.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PrYSc2]
_chemical_formula_sum '[Pr4 Y4 Sc8]'
_cell_volume [466.2087]
_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
[
Pr Pr0 4 0.0000 0.0000 0.0000 1
Y Y1 4 0.0000 0.0000 0.5000 1
Sc Sc2 8 0.2500 0.2500 0.2500 1
]
|
agm004657267
|
DyEr2Nd3Pr6
|
data_[Pr12Nd6Dy2Er4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Nd 1.1400 1.8500 1.2765
Dy 1.2200 1.7500 1.1310
Er 1.2400 1.7500 1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3539]
_cell_length_b [11.0100]
_cell_length_c [12.0375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Nd3DyEr2]
_chemical_formula_sum '[Pr12 Nd6 Dy2 Er4]'
_cell_volume [829.0071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.2491 0.1669 0.2454 1
Pr Pr1 4 0.2487 0.5000 0.2452 1
Nd Nd2 4 0.0000 0.1668 0.5000 1
Nd Nd3 2 0.0000 0.5000 0.5000 1
Dy Dy4 2 0.0000 0.0000 0.0000 1
Er Er5 4 0.0000 0.3333 0.0000 1
]
|
oqmd-9772829
|
AuCoGe2Li4
|
data_[Li4Co1Ge2Au1]
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
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1994]
_cell_length_b [4.1994]
_cell_length_c [6.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li4CoGe2Au]
_chemical_formula_sum '[Li4 Co1 Ge2 Au1]'
_cell_volume [107.7546]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.2591 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Co Co3 1 0.5000 0.5000 0.5000 1
Ge Ge4 2 0.0000 0.5000 0.7091 1
Au Au5 1 0.0000 0.0000 0.0000 1
]
|
agm004206229
|
Co2FeIr
|
data_[Fe1Co2Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.6146]
_cell_length_b [3.5692]
_cell_length_c [5.2047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [FeCo2Ir]
_chemical_formula_sum '[Fe1 Co2 Ir1]'
_cell_volume [48.5699]
_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
[
Fe Fe0 1 0.0000 0.0000 0.4892 1
Co Co1 1 0.0000 0.0000 0.0149 1
Co Co2 1 0.5000 0.5000 0.2443 1
Ir Ir3 1 0.5000 0.5000 0.7516 1
]
|
agm005090125
|
I6NdRbSr
|
data_[Rb2Sr2Nd2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [8.3648]
_cell_length_b [8.3648]
_cell_length_c [15.8401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [RbSrNdI6]
_chemical_formula_sum '[Rb2 Sr2 Nd2 I12]'
_cell_volume [959.8345]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Sr Sr1 2 0.3333 0.6667 0.2500 1
Nd Nd2 2 0.3333 0.6667 0.7500 1
I I3 12 0.0145 0.3783 0.6338 1
]
|
agm005070806
|
CsCuF6Ru
|
data_[Cs4Cu4Ru4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3391]
_cell_length_b [7.5911]
_cell_length_c [10.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsCuRuF6]
_chemical_formula_sum '[Cs4 Cu4 Ru4 F24]'
_cell_volume [606.8769]
_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 0.2500 0.8915 1
Cu Cu1 4 0.2500 0.2500 0.2500 1
Ru Ru2 4 0.0000 0.0000 0.5000 1
F F3 16 0.1979 0.4559 0.3800 1
F F4 4 0.0000 0.2500 0.1876 1
F F5 4 0.0000 0.2500 0.5688 1
]
|
agm001223711
|
HgHo2Sc
|
data_[Ho2Sc1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sc 1.3600 1.6000 0.8850
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7021]
_cell_length_b [4.7021]
_cell_length_c [4.6516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ho2ScHg]
_chemical_formula_sum '[Ho2 Sc1 Hg1]'
_cell_volume [102.8452]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.5000 0.0000 1
Sc Sc1 1 0.0000 0.0000 0.5000 1
Hg Hg2 1 0.5000 0.5000 0.5000 1
]
|
oqmd-8904754
|
AlAsN2Sc4
|
data_[Sc4Al1As1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.2528]
_cell_length_b [3.2528]
_cell_length_c [13.6760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Sc4AlAsN2]
_chemical_formula_sum '[Sc4 Al1 As1 N2]'
_cell_volume [125.3149]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.0000 0.0000 0.3490 1
Sc Sc1 2 0.6667 0.3333 0.1710 1
Al Al2 1 0.0000 0.0000 0.0000 1
As As3 1 0.6667 0.3333 0.5000 1
N N4 2 0.3333 0.6667 0.2611 1
]
|
agm004303113
|
Be2TaTl
|
data_[Ta1Be2Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Be 1.5700 1.0500 0.5900
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.9479]
_cell_length_b [3.8216]
_cell_length_c [5.4509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [TaBe2Tl]
_chemical_formula_sum '[Ta1 Be2 Tl1]'
_cell_volume [61.4075]
_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
[
Ta Ta0 1 0.5000 0.5000 0.5000 1
Be Be1 2 0.0000 0.0000 0.3108 1
Tl Tl2 1 0.0000 0.5000 0.0000 1
]
|
agm005283677
|
C3Fe2LiO9
|
data_[Li2Fe4C6O18]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5808]
_cell_length_b [7.5854]
_cell_length_c [7.6626]
_cell_angle_alpha [111.2125]
_cell_angle_beta [106.1252]
_cell_angle_gamma [108.0800]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2(CO3)3]
_chemical_formula_sum '[Li2 Fe4 C6 O18]'
_cell_volume [350.6346]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3385 0.6203 0.8880 1
Li Li1 1 0.8134 0.8422 0.7996 1
Fe Fe2 1 0.0395 0.5454 0.1606 1
Fe Fe3 1 0.1551 0.0522 0.5418 1
Fe Fe4 1 0.4409 0.4371 0.4370 1
Fe Fe5 1 0.5449 0.1614 0.0312 1
C C6 1 0.1827 0.2589 0.9474 1
C C7 1 0.2704 0.9426 0.1788 1
C C8 1 0.3722 0.7940 0.5957 1
C C9 1 0.6083 0.4239 0.8210 1
C C10 1 0.7956 0.5979 0.4001 1
C C11 1 0.9249 0.1594 0.2264 1
O O12 1 0.0591 0.0735 0.7921 1
O O13 1 0.0729 0.3384 0.2728 1
O O14 1 0.0910 0.7791 0.0931 1
O O15 1 0.1473 0.4217 0.9645 1
O O16 1 0.3252 0.1073 0.3515 1
O O17 1 0.3291 0.7356 0.4025 1
O O18 1 0.3506 0.2937 0.0911 1
O O19 1 0.3753 0.9722 0.7121 1
O O20 1 0.3875 0.9316 0.0830 1
O O21 1 0.4147 0.3651 0.7785 1
O O22 1 0.4153 0.6803 0.6737 1
O O23 1 0.6938 0.5140 0.7357 1
O O24 1 0.7100 0.6946 0.4901 1
O O25 1 0.7168 0.3859 0.9616 1
O O26 1 0.7219 0.3921 0.3272 1
O O27 1 0.7612 0.0586 0.0430 1
O O28 1 0.9356 0.0806 0.3458 1
O O29 1 0.9569 0.6996 0.3814 1
]
|
agm002816295
|
ClIr2Rh
|
data_[Ir8Rh4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [3.6863]
_cell_length_b [3.6863]
_cell_length_c [19.2127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Ir2RhCl]
_chemical_formula_sum '[Ir8 Rh4 Cl4]'
_cell_volume [261.0844]
_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
[
Ir Ir0 8 0.2325 0.2500 0.1250 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.5000 1
]
|
agm005540287
|
Li15Rh
|
data_[Li15Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.8912]
_cell_length_b [5.8912]
_cell_length_c [9.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Li15Rh]
_chemical_formula_sum '[Li15 Rh1]'
_cell_volume [285.9831]
_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 6 0.3134 0.1567 0.2297 1
Li Li1 3 0.0047 0.5023 0.0000 1
Li Li2 3 0.5033 0.0067 0.5000 1
Li Li3 2 0.3333 0.6667 0.2558 1
Li Li4 1 0.0000 0.0000 0.5000 1
Rh Rh5 1 0.0000 0.0000 0.0000 1
]
|
agm004297026
|
CaOsSc2
|
data_[Ca2Sc4Os2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5317]
_cell_length_b [3.9090]
_cell_length_c [6.1179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaSc2Os]
_chemical_formula_sum '[Ca2 Sc4 Os2]'
_cell_volume [200.6394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0500 0.5000 0.5115 1
Sc Sc1 2 0.2396 0.5000 0.1771 1
Sc Sc2 2 0.4456 0.5000 0.8850 1
Os Os3 2 0.2648 0.0000 0.9265 1
]
|
agm005726869
|
Ba6Cs2Ir
|
data_[Cs6Ba18Ir3]
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
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.0812]
_cell_length_b [9.0812]
_cell_length_c [23.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cs2Ba6Ir]
_chemical_formula_sum '[Cs6 Ba18 Ir3]'
_cell_volume [1708.2876]
_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
[
Cs Cs0 3 0.0000 0.0000 0.5891 1
Cs Cs1 3 0.0000 0.0000 0.7581 1
Ba Ba2 9 0.1765 0.3530 0.0803 1
Ba Ba3 9 0.1788 0.3577 0.9154 1
Ir Ir4 3 0.0000 0.0000 0.3313 1
]
|
agm005060559
|
CaNiO4Pd
|
data_[Ca4Ni4Pd4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.1607]
_cell_length_b [6.2373]
_cell_length_c [9.2435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaNiPdO4]
_chemical_formula_sum '[Ca4 Ni4 Pd4 O16]'
_cell_volume [355.1944]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2500 0.8618 1
Ni Ni1 4 0.2500 0.2500 0.2500 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0280 0.2794 1
O O4 8 0.2151 0.2500 0.4848 1
]
|
oqmd-6816172
|
FeGa2Hf2Ir2Li
|
data_[Li1Hf2Ga2Fe1Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.3898]
_cell_length_b [4.3898]
_cell_length_c [6.2699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [LiHf2Ga2FeIr2]
_chemical_formula_sum '[Li1 Hf2 Ga2 Fe1 Ir2]'
_cell_volume [120.8238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5000 0.5000 0.5000 1
Hf Hf1 2 0.0000 0.5000 0.7544 1
Ga Ga2 2 0.0000 0.5000 0.2506 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
Ir Ir4 1 0.0000 0.0000 0.5000 1
Ir Ir5 1 0.5000 0.5000 0.0000 1
]
|
agm003030924
|
Ir2ReZr2
|
data_[Zr4Re2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Re 1.9000 1.3500 0.7125
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.6367]
_cell_length_b [6.6367]
_cell_length_c [4.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr2ReIr2]
_chemical_formula_sum '[Zr4 Re2 Ir4]'
_cell_volume [184.7425]
_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 0.1763 0.6763 0.5000 1
Re Re1 2 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.1353 0.3647 0.0000 1
]
|
agm004594667
|
AsGe2Se3Tb6
|
data_[Tb12Ge4As2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0633]
_cell_length_b [4.1425]
_cell_length_c [8.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb6Ge2AsSe3]
_chemical_formula_sum '[Tb12 Ge4 As2 Se6]'
_cell_volume [604.3865]
_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
[
Tb Tb0 4 0.0040 0.0000 0.2452 1
Tb Tb1 4 0.1648 0.5000 0.0920 1
Tb Tb2 4 0.1692 0.5000 0.5762 1
Ge Ge3 4 0.1665 0.0000 0.3325 1
As As4 2 0.0000 0.5000 0.0000 1
Se Se5 4 0.1655 0.0000 0.8339 1
Se Se6 2 0.0000 0.5000 0.5000 1
]
|
agm001546385
|
CuGePRe2
|
data_[Cu1Re2Ge1P1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Re 1.9000 1.3500 0.7125
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6879]
_cell_length_b [4.6879]
_cell_length_c [3.8610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CuRe2GeP]
_chemical_formula_sum '[Cu1 Re2 Ge1 P1]'
_cell_volume [84.8525]
_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
[
Re Re0 2 0.0000 0.5000 0.0000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
Ge Ge2 1 0.5000 0.5000 0.5000 1
P P3 1 0.0000 0.0000 0.5000 1
]
|
agm005113138
|
BeH2Mn
|
data_[Mn3Be3H6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.6596]
_cell_length_b [2.6596]
_cell_length_c [12.6202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnBeH2]
_chemical_formula_sum '[Mn3 Be3 H6]'
_cell_volume [77.3065]
_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
[
Mn Mn0 3 0.0000 0.0000 0.6725 1
Be Be1 3 0.0000 0.0000 0.4875 1
H H2 3 0.0000 0.0000 0.0760 1
H H3 3 0.0000 0.0000 0.2640 1
]
|
agm003726083
|
Er3GaMg
|
data_[Er12Mg4Ga4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5087]
_cell_length_b [17.5088]
_cell_length_c [6.6480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3MgGa]
_chemical_formula_sum '[Er12 Mg4 Ga4]'
_cell_volume [524.8022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.3964 0.5051 1
Er Er1 4 0.0000 0.2201 0.7500 1
Mg Mg2 4 0.0000 0.0069 0.7500 1
Ga Ga3 4 0.0000 0.1749 0.2500 1
]
|
agm004871147
|
CaDyPm2Sm4
|
data_[Ca4Pm8Sm16Dy4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pm 1.1300 1.8500 1.1100
Sm 1.1700 1.8500 1.2290
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9100]
_cell_length_b [13.4092]
_cell_length_c [6.9004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaPm2Sm4Dy]
_chemical_formula_sum '[Ca4 Pm8 Sm16 Dy4]'
_cell_volume [1122.2460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.0000 1
Pm Pm1 4 0.0000 0.5000 0.0000 1
Pm Pm2 4 0.2500 0.2500 0.0000 1
Sm Sm3 8 0.0173 0.2522 0.5165 1
Sm Sm4 8 0.2369 0.4982 0.4611 1
Dy Dy5 4 0.2500 0.2500 0.5000 1
]
|
oqmd-6452685
|
Ta4Ti25
|
data_[Ta8Ti50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.9507]
_cell_length_b [9.9507]
_cell_length_c [9.9507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ta4Ti25]
_chemical_formula_sum '[Ta8 Ti50]'
_cell_volume [985.2784]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1875 0.1875 0.1875 1
Ti Ti1 24 0.0348 0.3618 0.6382 1
Ti Ti2 24 0.0896 0.0896 0.7251 1
Ti Ti3 2 0.0000 0.0000 0.0000 1
]
|
agm004958724
|
Sc2Se6TbTm
|
data_[Tb3Tm3Sc6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tm 1.2500 1.7500 1.0950
Sc 1.3600 1.6000 0.8850
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.9830]
_cell_length_b [6.9830]
_cell_length_c [18.8588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TbTm(ScSe3)2]
_chemical_formula_sum '[Tb3 Tm3 Sc6 Se18]'
_cell_volume [796.4061]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 3 0.0000 0.0000 0.6847 1
Tm Tm1 3 0.0000 0.0000 0.1825 1
Sc Sc2 3 0.0000 0.0000 0.4909 1
Sc Sc3 3 0.0000 0.0000 0.9897 1
Se Se4 9 0.0130 0.6454 0.2482 1
Se Se5 9 0.0140 0.3757 0.7487 1
]
|
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