Datasets:
n0w0f
/
nomad-structure-csv

Dataset card Data Studio Files Community
1
cif
stringlengths
674
4.09k
formula
stringlengths
1
20
spacegroup
stringlengths
2
10
spacegroup_number
int64
1
230
crystal_system
stringclasses
7 values
pointgroup
stringlengths
1
5
density
float64
91.6
41.4k
is_longer_than_allowed
bool
2 classes
[CIF] data_TiPtWAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51660065 _cell_length_b 4.51660065 _cell_length_c 4.51660065 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiPtWAu _chemical_formula_sum 'Ti1 Pt1 W1 Au1' _cell_volume 65.15084926 _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 Au Au0 1 3.19371895 3.19371895 3.19371895 1 Pt Pt1 1 4.79057842 4.79057842 4.79057842 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.59685947 1.59685947 1.59685947 1 [/CIF]
AuPtTiW
F-43m
216
cubic
-43m
15,898.086105
false
[CIF] data_ZrSc2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76892453 _cell_length_b 4.76892453 _cell_length_c 3.40204814 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSc2Ir _chemical_formula_sum 'Zr1 Sc2 Ir1' _cell_volume 77.37156010 _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 Ir Ir0 1 2.38446226 2.38446226 0.00000000 1 Sc Sc1 1 2.38446226 0.00000000 1.70102407 1 Sc Sc2 1 0.00000000 2.38446226 1.70102407 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrSc2Zr
P4/mmm
123
tetragonal
4/mmm
8,012.85316
false
[CIF] data_Ta2RuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82449286 _cell_length_b 2.82449286 _cell_length_c 8.84159811 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.93067081 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2RuW _chemical_formula_sum 'Ta2 Ru1 W1' _cell_volume 66.31143979 _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 Ru Ru0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 1.62146206 0.00000000 2.14851780 1 Ta Ta2 1 1.62146206 0.00000000 6.69308031 1 W W3 1 0.00000000 0.00000000 4.42079905 1 [/CIF]
RuTa2W
Cmmm
65
orthorhombic
mmm
16,196.997629
false
[CIF] data_La3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04017363 _cell_length_b 6.04017363 _cell_length_c 6.04017363 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Rh _chemical_formula_sum 'La6 Rh2' _cell_volume 220.36786745 _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 1 3.02008682 4.53013022 0.00000000 1 La La1 1 3.02008682 1.51004341 0.00000000 1 La La2 1 4.53013022 0.00000000 3.02008682 1 La La3 1 0.00000000 3.02008682 4.53013022 1 La La4 1 0.00000000 3.02008682 1.51004341 1 La La5 1 1.51004341 0.00000000 3.02008682 1 Rh Rh6 1 3.02008682 3.02008682 3.02008682 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La6Rh2
Pm-3n
223
cubic
m-3m
7,831.019027
false
[CIF] data_ZrZnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13653272 _cell_length_b 4.13653272 _cell_length_c 4.13653272 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrZnO3 _chemical_formula_sum 'Zr1 Zn1 O3' _cell_volume 70.77980990 _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 O O0 1 0.00000000 2.06826636 2.06826636 1 O O1 1 2.06826636 0.00000000 2.06826636 1 O O2 1 2.06826636 2.06826636 0.00000000 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 Zr Zr4 1 2.06826636 2.06826636 2.06826636 1 [/CIF]
O3ZnZr
Pm-3m
221
cubic
m-3m
4,800.096902
false
[CIF] data_NbBAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96398994 _cell_length_b 3.96398994 _cell_length_c 3.96398994 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbBAs _chemical_formula_sum 'Nb1 B1 As1' _cell_volume 44.04358222 _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 As As0 1 4.20444626 4.20444626 4.20444626 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 1.40148209 1.40148209 1.40148209 1 [/CIF]
AsBNb
F-43m
216
cubic
-43m
6,735.078987
false
[CIF] data_Zr2InAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01509082 _cell_length_b 4.01509082 _cell_length_c 5.64456237 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InAs _chemical_formula_sum 'Zr2 In1 As1' _cell_volume 90.99573197 _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 As As0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 2.00754541 2.00754541 2.82228119 1 Zr Zr2 1 0.00000000 0.00000000 2.82228119 1 Zr Zr3 1 2.00754541 2.00754541 0.00000000 1 [/CIF]
AsInZr2
P4/mmm
123
tetragonal
4/mmm
6,791.942661
false
[CIF] data_Y2CdMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55578581 _cell_length_b 3.55578581 _cell_length_c 7.69262415 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2CdMo _chemical_formula_sum 'Y2 Cd1 Mo1' _cell_volume 97.26256060 _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 1 0.00000000 0.00000000 3.84631208 1 Mo Mo1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.77789291 1.77789291 1.70078035 1 Y Y3 1 1.77789291 1.77789291 5.99184380 1 [/CIF]
CdMoY2
P4/mmm
123
tetragonal
4/mmm
6,593.199441
false
[CIF] data_SiP2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67508588 _cell_length_b 5.00773280 _cell_length_c 4.98873849 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.12783231 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiP2Au _chemical_formula_sum 'Si1 P2 Au1' _cell_volume 66.81676891 _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 Au Au0 1 0.21835307 2.50386640 0.58815723 1 P P1 1 0.28004350 0.00000000 0.63020814 1 P P2 1 0.35221711 2.50386640 3.09315474 1 Si Si3 1 0.33963838 0.00000000 3.17013791 1 [/CIF]
AuP2Si
Pm
6
monoclinic
m
7,132.551365
false
[CIF] data_La2YPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40291812 _cell_length_b 4.40291812 _cell_length_c 6.87044489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2YPb _chemical_formula_sum 'La2 Y1 Pb1' _cell_volume 133.18830086 _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 La La0 1 2.20145906 2.20145906 1.86461051 1 La La1 1 2.20145906 2.20145906 5.00583438 1 Pb Pb2 1 0.00000000 0.00000000 3.43522245 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
La2PbY
P4/mmm
123
tetragonal
4/mmm
7,155.509111
false
[CIF] data_Ba2TlCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.62943903 _cell_length_b 9.62943903 _cell_length_c 9.62943903 _cell_angle_alpha 25.66091813 _cell_angle_beta 25.66091813 _cell_angle_gamma 25.66091813 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TlCo _chemical_formula_sum 'Ba2 Tl1 Co1' _cell_volume 147.43218368 _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 0.00000000 0.00000000 7.50858667 1 Ba Ba1 1 0.00000000 -0.00000000 20.41385715 1 Co Co2 1 -0.00000000 -0.00000000 -0.00000000 1 Tl Tl3 1 0.00000000 -0.00000000 13.96122191 1 [/CIF]
Ba2CoTl
R-3m
166
trigonal
-3m
6,059.199567
false
[CIF] data_AlHg2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73623010 _cell_length_b 3.46561540 _cell_length_c 4.89267041 _cell_angle_alpha 90.00000000 _cell_angle_beta 109.44972376 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlHg2B _chemical_formula_sum 'Al1 Hg2 B1' _cell_volume 75.72520055 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.55353539 0.00000000 2.30673273 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Hg Hg2 1 -0.31228139 1.73280770 3.64619499 1 Hg Hg3 1 3.41935217 1.73280770 0.96727047 1 [/CIF]
AlBHg2
P2/m
10
monoclinic
2/m
9,626.003552
false
[CIF] data_KMgB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75126474 _cell_length_b 4.75126474 _cell_length_c 4.75126474 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgB _chemical_formula_sum 'K1 Mg1 B1' _cell_volume 75.84250925 _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 B B0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 3.35965152 3.35965152 3.35965152 1 Mg Mg2 1 1.67982576 1.67982576 1.67982576 1 [/CIF]
BKMg
F-43m
216
cubic
-43m
1,624.890127
false
[CIF] data_Zr2Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74666641 _cell_length_b 5.74666641 _cell_length_c 7.13953551 _cell_angle_alpha 106.84327432 _cell_angle_beta 106.84327432 _cell_angle_gamma 35.12954427 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ta _chemical_formula_sum 'Zr4 Ta2' _cell_volume 129.25476305 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 1.59870215 -0.00000000 6.46277651 1 Ta Ta1 1 7.18888799 -0.00000000 0.33903053 1 Zr Zr2 1 9.21957962 0.00000000 5.10825309 1 Zr Zr3 1 -0.43198948 0.00000000 1.69355394 1 Zr Zr4 1 2.65409064 -0.00000000 2.58402231 1 Zr Zr5 1 6.13349950 0.00000000 4.21778473 1 [/CIF]
Ta2Zr4
C2/m
12
monoclinic
2/m
9,337.111316
false
[CIF] data_HfNb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97676235 _cell_length_b 4.60729472 _cell_length_c 5.30881353 _cell_angle_alpha 90.00000000 _cell_angle_beta 103.41188492 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNb2Ru _chemical_formula_sum 'Hf1 Nb2 Ru1' _cell_volume 70.82375523 _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 0.87269237 0.00000000 2.58201521 1 Nb Nb1 1 -0.24607689 2.30364736 3.90396352 1 Nb Nb2 1 1.99146163 2.30364736 1.26006690 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfNb2Ru
P2/m
10
monoclinic
2/m
10,911.164566
false
[CIF] data_Pd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38328070 _cell_length_b 2.79259380 _cell_length_c 8.39678825 _cell_angle_alpha 90.00000000 _cell_angle_beta 109.46751712 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd2Pt _chemical_formula_sum 'Pd8 Pt4' _cell_volume 185.33977946 _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 Pd Pd0 1 5.58345752 0.00000000 7.91598142 1 Pd Pd1 1 -0.47668379 1.39629690 7.24450859 1 Pd Pd2 1 1.87764814 0.00000000 6.60564335 1 Pd Pd3 1 4.19341403 1.39629690 5.92855898 1 Pd Pd4 1 0.45600667 1.39629690 4.62625737 1 Pd Pd5 1 2.78774535 0.00000000 3.95668385 1 Pd Pd6 1 5.13408818 1.39629690 3.30938102 1 Pd Pd7 1 3.70967375 0.00000000 1.31856071 1 Pt Pt8 1 -1.86721400 0.00000000 5.28567195 1 Pt Pt9 1 -0.92683988 0.00000000 2.62423637 1 Pt Pt10 1 1.40782088 1.39629690 1.98293704 1 Pt Pt11 1 6.03921200 1.39629690 0.66044645 1 [/CIF]
Pd8Pt4
Pm
6
monoclinic
m
14,619.068614
false
[CIF] data_MnTlCuHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78646550 _cell_length_b 4.78646550 _cell_length_c 4.78646550 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTlCuHg _chemical_formula_sum 'Mn1 Tl1 Cu1 Hg1' _cell_volume 77.54071474 _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 Cu Cu0 1 5.07681332 5.07681332 5.07681332 1 Hg Hg1 1 1.69227111 1.69227111 1.69227110 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 3.38454221 3.38454221 3.38454221 1 [/CIF]
CuHgMnTl
F-43m
216
cubic
-43m
11,209.870504
false
[CIF] data_KBi2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84421384 _cell_length_b 5.84421384 _cell_length_c 5.84421384 _cell_angle_alpha 130.97622705 _cell_angle_beta 130.97622705 _cell_angle_gamma 71.85085199 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBi2Pd _chemical_formula_sum 'K1 Bi2 Pd1' _cell_volume 111.28977595 _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 Bi Bi0 1 0.00000000 -0.00000000 4.73253536 1 Bi Bi1 1 0.00000000 2.42465920 2.36626768 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 2.42465920 0.00000000 2.36626768 1 [/CIF]
Bi2KPd
I-4m2
119
tetragonal
-42m
8,407.592259
false
[CIF] data_PmOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11251607 _cell_length_b 4.11251607 _cell_length_c 4.11251607 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PmOs _chemical_formula_sum 'Pm1 Os1' _cell_volume 49.18218576 _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 Os Os0 1 2.90798800 2.90798800 2.90798800 1 Pm Pm1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
OsPm
Fm-3m
225
cubic
m-3m
11,318.37682
false
[CIF] data_Ta3CdHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03849537 _cell_length_b 5.03849537 _cell_length_c 5.03849537 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3CdHg _chemical_formula_sum 'Ta3 Cd1 Hg1' _cell_volume 127.90943820 _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 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 2.51924768 2.51924768 2.51924768 1 Ta Ta2 1 2.51924768 0.00000000 2.51924768 1 Ta Ta3 1 2.51924768 2.51924768 0.00000000 1 Ta Ta4 1 0.00000000 2.51924768 2.51924768 1 [/CIF]
CdHgTa3
Pm-3m
221
cubic
m-3m
11,110.700506
false
[CIF] data_NaZrFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59798190 _cell_length_b 4.59798190 _cell_length_c 3.23565154 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZrFe2 _chemical_formula_sum 'Na1 Zr1 Fe2' _cell_volume 68.40632498 _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 2.29899095 0.00000000 1.61782577 1 Fe Fe1 1 0.00000000 2.29899095 1.61782577 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 2.29899095 2.29899095 0.00000000 1 [/CIF]
Fe2NaZr
P4/mmm
123
tetragonal
4/mmm
5,483.733183
false
[CIF] data_YTlCo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92007359 _cell_length_b 5.92007359 _cell_length_c 5.92007359 _cell_angle_alpha 146.50737897 _cell_angle_beta 146.50737897 _cell_angle_gamma 48.09374600 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTlCo _chemical_formula_sum 'Y1 Tl1 Co1' _cell_volume 62.92220774 _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 Co Co0 1 -0.00000000 0.00000000 10.77104847 1 Tl Tl1 1 -0.00000000 0.00000000 3.86067381 1 Y Y2 1 0.00000000 0.00000000 6.99341627 1 [/CIF]
CoTlY
I4mm
107
tetragonal
4mm
9,295.276756
false
[CIF] data_AgAuCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63939634 _cell_length_b 3.63939634 _cell_length_c 6.97946536 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgAuCl2 _chemical_formula_sum 'Ag1 Au1 Cl2' _cell_volume 92.44445451 _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 Ag Ag0 1 0.00000000 0.00000000 3.63614400 1 Au Au1 1 1.81969817 1.81969817 5.01003137 1 Cl Cl2 1 0.00000000 0.00000000 6.37126498 1 Cl Cl3 1 1.81969817 1.81969817 2.43122306 1 [/CIF]
AgAuCl2
P4mm
99
tetragonal
4mm
6,749.266131
false
[CIF] data_YVInGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96940007 _cell_length_b 4.96940007 _cell_length_c 4.96940007 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YVInGa _chemical_formula_sum 'Y1 V1 In1 Ga1' _cell_volume 86.77545274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 3.51389649 3.51389649 3.51389649 1 In In1 1 1.75694825 1.75694825 1.75694825 1 V V2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 5.27084473 5.27084473 5.27084473 1 [/CIF]
GaInVY
F-43m
216
cubic
-43m
6,207.510429
false
[CIF] data_VSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06417762 _cell_length_b 5.06417762 _cell_length_c 2.86918527 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSn2 _chemical_formula_sum 'V1 Sn2' _cell_volume 63.72459495 _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 Sn Sn0 1 -0.00000000 2.92380431 1.43459264 1 Sn Sn1 1 2.53208881 1.46190216 1.43459264 1 V V2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Sn4V2
P6/mmm
191
hexagonal
6/mmm
7,514.140127
false
[CIF] data_AlZnSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.31499243 _cell_length_b 3.94152821 _cell_length_c 6.83491747 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZnSn2 _chemical_formula_sum 'Al1 Zn1 Sn2' _cell_volume 89.30596243 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 1.65749622 1.97076411 1.73390428 1 Sn Sn2 1 1.65749622 1.97076411 5.10101319 1 Zn Zn3 1 0.00000000 0.00000000 3.41745873 1 [/CIF]
AlSn2Zn
Pmmm
47
orthorhombic
mmm
6,131.898849
false
[CIF] data_BaTiAlMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97801733 _cell_length_b 4.97801733 _cell_length_c 4.97801733 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTiAlMo _chemical_formula_sum 'Ba1 Ti1 Al1 Mo1' _cell_volume 87.22765845 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 5.27998472 5.27998472 5.27998471 1 Mo Mo2 1 3.51998981 3.51998981 3.51998981 1 Ti Ti3 1 1.75999491 1.75999491 1.75999491 1 [/CIF]
AlBaMoTi
F-43m
216
cubic
-43m
5,865.927261
false
[CIF] data_B3OsRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03470364 _cell_length_b 4.03470364 _cell_length_c 4.03470364 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B3OsRu _chemical_formula_sum 'B3 Ru1 Os1' _cell_volume 65.68026863 _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 Ru Ru0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 2.01735182 0.00000000 2.01735182 1 B B2 1 2.01735182 2.01735182 0.00000000 1 B B3 1 0.00000000 2.01735182 2.01735182 1 Os Os4 1 2.01735182 2.01735182 2.01735182 1 [/CIF]
B3OsRu
Pm-3m
221
cubic
m-3m
8,184.669535
false
[CIF] data_TaBeGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18424236 _cell_length_b 4.18424236 _cell_length_c 3.47439970 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBeGe2 _chemical_formula_sum 'Ta1 Be1 Ge2' _cell_volume 60.82938736 _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 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 0.00000000 2.09212118 1.73719985 1 Ge Ge2 1 2.09212118 0.00000000 1.73719985 1 Ta Ta3 1 2.09212118 2.09212118 0.00000000 1 [/CIF]
BeGe2Ta
P4/mmm
123
tetragonal
4/mmm
9,151.484896
false
[CIF] data_Cr2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87389014 _cell_length_b 4.87389014 _cell_length_c 4.87389014 _cell_angle_alpha 145.09532846 _cell_angle_beta 145.09532846 _cell_angle_gamma 50.19248614 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2Tc _chemical_formula_sum 'Cr2 Tc1' _cell_volume 37.72337532 _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 Cr Cr0 1 0.00000000 0.00000000 2.87781318 1 Cr Cr1 1 -0.00000000 0.00000000 5.94974362 1 Tc Tc2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2Tc
I4/mmm
139
tetragonal
4/mmm
8,931.351368
false
[CIF] data_CdB3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33649749 _cell_length_b 4.33649749 _cell_length_c 4.33649749 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdB3C _chemical_formula_sum 'Cd1 B3 C1' _cell_volume 81.54874805 _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 C C0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 2.16824875 0.00000000 2.16824875 1 B B2 1 2.16824875 2.16824875 0.00000000 1 B B3 1 0.00000000 2.16824875 2.16824875 1 Cd Cd4 1 2.16824875 2.16824875 2.16824875 1 [/CIF]
CB3Cd
Pm-3m
221
cubic
m-3m
3,193.958992
false
[CIF] data_Ba2AlSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13416010 _cell_length_b 6.13416010 _cell_length_c 3.97839042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.21618864 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlSn _chemical_formula_sum 'Ba2 Al1 Sn1' _cell_volume 147.32516631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 1.96704494 2.35323485 1.98919521 1 Ba Ba2 1 1.96704494 -2.35323485 1.98919521 1 Sn Sn3 1 3.93408988 0.00000000 0.00000000 1 [/CIF]
AlBa2Sn
Cmmm
65
orthorhombic
mmm
4,737.820467
false
[CIF] data_SrBSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68654346 _cell_length_b 5.68654346 _cell_length_c 5.68654346 _cell_angle_alpha 131.56063007 _cell_angle_beta 131.56063007 _cell_angle_gamma 70.92385543 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBSb2 _chemical_formula_sum 'Sr1 B1 Sb2' _cell_volume 100.82428815 _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 B B0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 2.33282703 -0.00000000 2.31584826 1 Sb Sb2 1 0.00000000 -0.00000000 4.63169652 1 Sr Sr3 1 -0.00000000 2.33282703 2.31584826 1 [/CIF]
BSb2Sr
I-4m2
119
tetragonal
-42m
5,631.807621
false
[CIF] data_SrY2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27450915 _cell_length_b 5.27450915 _cell_length_c 5.27450915 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrY2Pt _chemical_formula_sum 'Sr1 Y2 Pt1' _cell_volume 103.76028436 _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 Pt Pt0 1 3.72964119 3.72964119 3.72964119 1 Sr Sr1 1 0.00000000 -0.00000000 0.00000000 1 Y Y2 1 5.59446179 5.59446179 5.59446179 1 Y Y3 1 1.86482060 1.86482060 1.86482059 1 [/CIF]
PtSrY2
Fm-3m
225
cubic
m-3m
7,369.913406
false
[CIF] data_NaMgHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51130826 _cell_length_b 4.50319529 _cell_length_c 6.25499179 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgHg2 _chemical_formula_sum 'Na1 Mg1 Hg2' _cell_volume 98.90459833 _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 Hg Hg0 1 1.75565413 2.25159764 6.09621771 1 Hg Hg1 1 0.00000000 0.00000000 1.83030880 1 Mg Mg2 1 1.75565413 2.25159764 2.83524523 1 Na Na3 1 0.00000000 0.00000000 4.87570768 1 [/CIF]
Hg2MgNa
Pmm2
25
orthorhombic
mm2
7,529.577869
false
[CIF] data_TmAl4Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88136752 _cell_length_b 7.88136752 _cell_length_c 6.65822300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.41602923 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmAl4Ni _chemical_formula_sum 'Tm2 Al8 Ni2' _cell_volume 204.18479003 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 2.01219600 1.82080962 1.66455575 1 Tm Tm1 1 2.01219600 -1.82080962 4.99366725 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.00000000 3.32911150 1 Al Al4 1 2.01219600 -1.14715593 1.66455575 1 Al Al5 1 2.01219600 1.14715593 4.99366725 1 Al Al6 1 2.01219600 4.76192168 0.35548253 1 Al Al7 1 2.01219600 -4.76192168 6.30274047 1 Al Al8 1 2.01219600 -4.76192168 3.68459403 1 Al Al9 1 2.01219600 4.76192168 2.97362897 1 Ni Ni10 1 2.01219600 -3.47417358 1.66455575 1 Ni Ni11 1 2.01219600 3.47417358 4.99366725 1 [/CIF]
Al8Ni2Tm2
Cmcm
63
orthorhombic
mmm
5,457.802559
false
[CIF] data_Ca4Ti5(TeO6)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.00981004 _cell_length_b 9.00981004 _cell_length_c 11.65198913 _cell_angle_alpha 94.31283348 _cell_angle_beta 94.31283348 _cell_angle_gamma 69.77195491 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4Ti5(TeO6)3 _chemical_formula_sum 'Ca8 Ti10 Te6 O36' _cell_volume 883.79459812 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 10.97966198 1.50206146 7.43568487 1 Ca Ca1 1 6.14303851 -1.82040557 5.37831311 1 Ca Ca2 1 2.19935302 1.50206146 9.96869513 1 Ca Ca3 1 8.10419849 -1.82040557 0.42314689 1 Ca Ca4 1 5.60892751 1.82040557 11.17977311 1 Ca Ca5 1 11.51377298 -1.50206146 1.63422487 1 Ca Ca6 1 2.73346402 -1.50206146 4.16723513 1 Ca Ca7 1 7.57008749 1.82040557 6.22460689 1 Ti Ti8 1 4.99903166 -3.47893112 2.14794415 1 Ti Ti9 1 4.46492066 3.47893112 7.94940415 1 Ti Ti10 1 9.19519773 -2.18290674 6.63396951 1 Ti Ti11 1 9.72930873 2.18290674 0.83250951 1 Ti Ti12 1 3.98381727 -2.18290674 10.77041049 1 Ti Ti13 1 7.12361850 3.89646758 2.90073000 1 Ti Ti14 1 6.58950750 -3.89646758 8.70219000 1 Ti Ti15 1 4.51792827 2.18290674 4.96895049 1 Ti Ti16 1 8.71409434 3.47893112 9.45497585 1 Ti Ti17 1 9.24820534 -3.47893112 3.65351585 1 Te Te18 1 4.96258754 0.03599452 1.72023732 1 Te Te19 1 -0.53411100 0.00000000 5.80146000 1 Te Te20 1 0.00000000 0.00000000 0.00000000 1 Te Te21 1 4.42847654 -0.03599452 7.52169732 1 Te Te22 1 8.75053846 -0.03599452 9.88268268 1 Te Te23 1 9.28464946 0.03599452 4.08122268 1 O O24 1 4.37296129 1.48751937 0.61215846 1 O O25 1 6.11823945 -3.30585338 0.57755855 1 O O26 1 5.00310276 -2.72894648 9.37904634 1 O O27 1 0.55039879 -0.17621084 8.82457760 1 O O28 1 8.12899755 -3.30585338 5.22390145 1 O O29 1 12.62861621 -0.17621084 8.57980240 1 O O30 1 5.50327279 0.62898431 5.96801992 1 O O31 1 6.39842775 3.48974752 1.09927224 1 O O32 1 7.31469825 -3.48974752 10.50364776 1 O O33 1 10.19824019 -0.81125521 7.59806774 1 O O34 1 5.03662528 -2.20733767 3.46523526 1 O O35 1 3.51488581 0.81125521 4.00485226 1 O O36 1 7.59488655 3.30585338 11.02536145 1 O O37 1 3.89386688 -1.87347237 1.01909607 1 O O38 1 9.21061172 -2.20733767 2.33622474 1 O O39 1 8.20985321 -0.62898431 5.63490008 1 O O40 1 8.67650072 2.20733767 8.13768474 1 O O41 1 10.35337012 -1.87347237 4.78236393 1 O O42 1 8.17591224 -2.72894648 8.02533366 1 O O43 1 4.50251428 2.20733767 9.26669526 1 O O44 1 3.83885029 -1.48751937 6.41361846 1 O O45 1 9.81925912 1.87347237 10.58382393 1 O O46 1 7.84880925 3.48974752 4.70218776 1 O O47 1 6.03738379 -0.62898431 0.16655992 1 O O48 1 8.71002324 2.72894648 2.22387366 1 O O49 1 1.08450979 0.17621084 3.02311760 1 O O50 1 10.73235119 0.81125521 1.79660774 1 O O51 1 7.67574221 0.62898431 11.43636008 1 O O52 1 5.58412845 3.30585338 6.37901855 1 O O53 1 3.35975588 1.87347237 6.82055607 1 O O54 1 9.34016471 -1.48751937 10.99076154 1 O O55 1 13.16272721 0.17621084 2.77834240 1 O O56 1 5.86431675 -3.48974752 6.90073224 1 O O57 1 2.98077481 -0.81125521 9.80631226 1 O O58 1 5.53721376 2.72894648 3.57758634 1 O O59 1 9.87427571 1.48751937 5.18930154 1 [/CIF]
Ca8O36Te6Ti10
C2/c
15
monoclinic
2/m
4,022.430398
true
[CIF] data_K3Ba4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92473066 _cell_length_b 7.92473066 _cell_length_c 8.55833799 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Ba4 _chemical_formula_sum 'K3 Ba4' _cell_volume 465.46720411 _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 0.00000000 0.00000000 6.53805826 1 Ba Ba1 1 0.00000000 0.00000000 2.02027973 1 Ba Ba2 1 -0.00000000 4.57534538 0.00000000 1 Ba Ba3 1 3.96236533 2.28767269 0.00000000 1 K K4 1 1.98118267 3.43150903 4.27916900 1 K K5 1 3.96236533 0.00000000 4.27916900 1 K K6 1 -1.98118267 3.43150903 4.27916900 1 [/CIF]
Ba4K3
P6/mmm
191
hexagonal
6/mmm
2,378.0841
false
[CIF] data_LiSnBiMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01957172 _cell_length_b 5.01957172 _cell_length_c 5.01957172 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSnBiMo _chemical_formula_sum 'Li1 Sn1 Bi1 Mo1' _cell_volume 89.43036289 _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 Bi Bi0 1 1.77468660 1.77468660 1.77468660 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 5.32405980 5.32405980 5.32405980 1 Sn Sn3 1 3.54937320 3.54937320 3.54937320 1 [/CIF]
BiLiMoSn
F-43m
216
cubic
-43m
7,995.202282
false
[CIF] data_LiTiBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87749464 _cell_length_b 4.87749464 _cell_length_c 4.87749464 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTiBr2 _chemical_formula_sum 'Li1 Ti1 Br2' _cell_volume 82.04939927 _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 Br Br0 1 1.72445477 1.72445477 1.72445477 1 Br Br1 1 5.17336431 5.17336431 5.17336431 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 3.44890954 3.44890954 3.44890954 1 [/CIF]
Br2LiTi
Fm-3m
225
cubic
m-3m
4,343.493926
false
[CIF] data_BaMgSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82352775 _cell_length_b 6.82352775 _cell_length_c 6.82352775 _cell_angle_alpha 147.38535879 _cell_angle_beta 147.38535879 _cell_angle_gamma 46.79353251 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgSe _chemical_formula_sum 'Ba1 Mg1 Se1' _cell_volume 91.95710623 _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 -0.00000000 0.00000000 0.22111366 1 Mg Mg1 1 -0.00000000 0.00000000 3.73393934 1 Se Se2 1 -0.00000000 0.00000000 8.56990118 1 [/CIF]
BaMgSe
I4mm
107
tetragonal
4mm
4,344.55184
false
[CIF] data_AgRuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17235771 _cell_length_b 5.17235771 _cell_length_c 5.17235771 _cell_angle_alpha 143.67877087 _cell_angle_beta 143.67877087 _cell_angle_gamma 52.30791370 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgRuW _chemical_formula_sum 'Ag1 Ru1 W1' _cell_volume 48.26559768 _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 Ag Ag0 1 0.00000000 -0.00000000 9.27807564 1 Ru Ru1 1 0.00000000 -0.00000000 2.93763289 1 W W2 1 0.00000000 -0.00000000 6.35539100 1 [/CIF]
AgRuW
I4mm
107
tetragonal
4mm
13,513.218048
false
[CIF] data_MgMoBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47152136 _cell_length_b 6.47152136 _cell_length_c 6.47152136 _cell_angle_alpha 151.82802074 _cell_angle_beta 151.82802074 _cell_angle_gamma 40.26450264 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMoBr _chemical_formula_sum 'Mg1 Mo1 Br1' _cell_volume 60.29216570 _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 Br Br0 1 0.00000000 0.00000000 0.38727861 1 Mg Mg1 1 0.00000000 -0.00000000 3.77859270 1 Mo Mo2 1 -0.00000000 0.00000000 7.98636005 1 [/CIF]
BrMgMo
I4mm
107
tetragonal
4mm
5,512.962431
false
[CIF] data_LiCa2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44678019 _cell_length_b 5.44678019 _cell_length_c 3.14489772 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2Tc _chemical_formula_sum 'Li1 Ca2 Tc1' _cell_volume 93.30098402 _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 2.72339010 0.00000000 1.57244886 1 Ca Ca1 1 0.00000000 2.72339010 1.57244886 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 2.72339010 2.72339010 0.00000000 1 [/CIF]
Ca2LiTc
P4/mmm
123
tetragonal
4/mmm
3,310.421464
false
[CIF] data_B2PRu3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48930092 _cell_length_b 5.48930092 _cell_length_c 2.90283276 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2PRu3 _chemical_formula_sum 'B2 P1 Ru3' _cell_volume 75.75071323 _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 B B0 1 2.74465046 1.58462468 0.00000000 1 B B1 1 -0.00000000 3.16924937 0.00000000 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 2.74465046 0.00000000 1.45141638 1 Ru Ru4 1 -1.37232523 2.37693702 1.45141638 1 Ru Ru5 1 1.37232523 2.37693702 1.45141638 1 [/CIF]
B2PRu3
P6/mmm
191
hexagonal
6/mmm
7,796.124871
false
[CIF] data_La3ScTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44010148 _cell_length_b 5.44010148 _cell_length_c 5.44010148 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3ScTc _chemical_formula_sum 'La3 Sc1 Tc1' _cell_volume 160.99819364 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 2.72005074 2.72005074 2.72005074 1 La La2 1 0.00000000 2.72005074 0.00000000 1 La La3 1 0.00000000 0.00000000 2.72005074 1 La La4 1 2.72005074 0.00000000 0.00000000 1 [/CIF]
La3ScTc
Pm-3m
221
cubic
m-3m
5,781.81975
false
[CIF] data_LiYB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11569252 _cell_length_b 6.11569252 _cell_length_c 6.11569252 _cell_angle_alpha 150.28967249 _cell_angle_beta 150.28967249 _cell_angle_gamma 42.51636108 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYB _chemical_formula_sum 'Li1 Y1 B1' _cell_volume 56.04653408 _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 B B0 1 -0.00000000 0.00000000 0.01802291 1 Li Li1 1 -0.00000000 0.00000000 4.26470448 1 Y Y2 1 0.00000000 0.00000000 7.11638653 1 [/CIF]
BLiY
I4mm
107
tetragonal
4mm
3,160.044231
false
[CIF] data_LiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76685940 _cell_length_b 2.76685940 _cell_length_c 4.24033162 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPt _chemical_formula_sum 'Li1 Pt1' _cell_volume 28.11283451 _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 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 -0.00000001 1.59744703 2.12016581 1 [/CIF]
LiPt
P-6m2
187
hexagonal
-6m2
11,932.997994
false
[CIF] data_LiAsSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39592592 _cell_length_b 3.39592592 _cell_length_c 6.78484539 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAsSe2 _chemical_formula_sum 'Li1 As1 Se2' _cell_volume 78.24495970 _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 As As0 1 0.00000000 0.00000000 3.39242270 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 1.69796296 1.69796296 1.71277064 1 Se Se3 1 1.69796296 1.69796296 5.07207475 1 [/CIF]
AsLiSe2
P4/mmm
123
tetragonal
4/mmm
5,088.741515
false
[CIF] data_Re2SiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03221967 _cell_length_b 3.03221967 _cell_length_c 6.11760956 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2SiGe _chemical_formula_sum 'Re2 Si1 Ge1' _cell_volume 56.24748094 _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 Ge Ge0 1 0.00000000 0.00000000 3.05880478 1 Re Re1 1 1.51610984 1.51610984 4.66474434 1 Re Re2 1 1.51610984 1.51610984 1.45286522 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
GeRe2Si
P4/mmm
123
tetragonal
4/mmm
13,968.032178
false
[CIF] data_ZrCoBiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67806579 _cell_length_b 4.67806579 _cell_length_c 4.67806579 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCoBiIr _chemical_formula_sum 'Zr1 Co1 Bi1 Ir1' _cell_volume 72.39090011 _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 Bi Bi0 1 1.65394602 1.65394602 1.65394602 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 4.96183806 4.96183806 4.96183806 1 Zr Zr3 1 3.30789204 3.30789204 3.30789204 1 [/CIF]
BiCoIrZr
F-43m
216
cubic
-43m
12,647.250458
false
[CIF] data_TaCoCuRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25399609 _cell_length_b 4.25399609 _cell_length_c 4.25399609 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCoCuRh _chemical_formula_sum 'Ta1 Co1 Cu1 Rh1' _cell_volume 54.43475346 _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 Co Co0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 3.00802948 3.00802948 3.00802948 1 Rh Rh2 1 1.50401474 1.50401474 1.50401474 1 Ta Ta3 1 4.51204422 4.51204422 4.51204422 1 [/CIF]
CoCuRhTa
F-43m
216
cubic
-43m
12,395.226798
false
[CIF] data_CrI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62052250 _cell_length_b 5.62052250 _cell_length_c 5.62052250 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrI3 _chemical_formula_sum 'Cr1 I3' _cell_volume 125.54952505 _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 Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 I I1 1 1.98715479 1.98715479 1.98715479 1 I I2 1 5.96146436 5.96146436 5.96146436 1 I I3 1 3.97430957 3.97430957 3.97430957 1 [/CIF]
CrI3
Fm-3m
225
cubic
m-3m
5,723.088523
false
[CIF] data_LiCdRu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38537390 _cell_length_b 4.38537390 _cell_length_c 4.38537390 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCdRu2 _chemical_formula_sum 'Li1 Cd1 Ru2' _cell_volume 59.63550258 _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 1 4.65139143 4.65139143 4.65139143 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ru Ru2 1 1.55046381 1.55046381 1.55046381 1 Ru Ru3 1 3.10092762 3.10092762 3.10092762 1 [/CIF]
CdLiRu2
F-43m
216
cubic
-43m
8,951.88273
false
[CIF] data_NaTiNbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69624535 _cell_length_b 4.69624535 _cell_length_c 4.69624535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTiNbAu _chemical_formula_sum 'Na1 Ti1 Nb1 Au1' _cell_volume 73.23814488 _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 Au Au0 1 3.32074693 3.32074693 3.32074693 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 1.66037346 1.66037347 1.66037347 1 Ti Ti3 1 4.98112040 4.98112040 4.98112039 1 [/CIF]
AuNaNbTi
F-43m
216
cubic
-43m
8,178.87715
false
[CIF] data_KNaLa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76684708 _cell_length_b 3.76684708 _cell_length_c 11.96732191 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaLa2 _chemical_formula_sum 'K1 Na1 La2' _cell_volume 169.80596920 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 1.88342354 1.88342354 8.91065966 1 La La1 1 0.00000000 0.00000000 0.42411650 1 La La2 1 1.88342354 1.88342354 2.94049737 1 Na Na3 1 0.00000000 0.00000000 5.67570933 1 [/CIF]
KLa2Na
P4mm
99
tetragonal
4mm
3,323.88541
false
[CIF] data_MgWAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63311223 _cell_length_b 4.63311223 _cell_length_c 4.63311223 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgWAu2 _chemical_formula_sum 'Mg1 W1 Au2' _cell_volume 70.32398353 _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 Au Au0 1 4.91415761 4.91415761 4.91415761 1 Au Au1 1 1.63805254 1.63805254 1.63805254 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 3.27610508 3.27610508 3.27610508 1 [/CIF]
Au2MgW
Fm-3m
225
cubic
m-3m
14,216.747559
false
[CIF] data_Sr2Cu(SeO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15261559 _cell_length_b 7.66876960 _cell_length_c 8.59795190 _cell_angle_alpha 102.49568779 _cell_angle_beta 104.98899581 _cell_angle_gamma 96.22541106 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu(SeO3)3 _chemical_formula_sum 'Sr4 Cu2 Se6 O18' _cell_volume 437.96519699 _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 Cu Cu0 1 5.41713511 4.52336565 1.99440780 1 Cu Cu1 1 -1.31984148 0.98626892 6.03748041 1 O O2 1 5.27574854 2.86809830 0.51318312 1 O O3 1 3.88223422 5.15042635 0.87635113 1 O O4 1 -0.60059800 5.92927136 1.25191234 1 O O5 1 0.30796570 1.52306779 1.37938540 1 O O6 1 2.00267631 5.96435288 2.54563275 1 O O7 1 5.25970778 -0.69765442 2.83799429 1 O O8 1 2.81396285 1.44143699 2.75737999 1 O O9 1 -0.17338984 3.93206357 3.04037233 1 O O10 1 4.09632281 3.68372164 3.27222949 1 O O11 1 0.00097082 1.82591293 4.75965872 1 O O12 1 4.27068347 1.57757100 4.99151588 1 O O13 1 1.28333078 4.06819758 5.27450822 1 O O14 1 -1.16241415 6.20728899 5.19389392 1 O O15 1 2.09461732 -0.45471831 5.48625546 1 O O16 1 3.78932793 3.98656678 6.65250281 1 O O17 1 4.69789163 -0.41963679 6.77997587 1 O O18 1 0.21505941 0.35920822 7.15553708 1 O O19 1 -1.17845491 2.64153627 7.51870509 1 Se Se20 1 6.16519840 1.42093399 0.28060751 1 Se Se21 1 3.27450634 6.63542813 1.59760449 1 Se Se22 1 4.36431848 1.92941191 3.29327352 1 Se Se23 1 -0.26702485 3.58022266 4.73861469 1 Se Se24 1 0.82278729 -1.12579355 6.43428372 1 Se Se25 1 -2.06790477 4.08870058 7.75128070 1 Sr Sr26 1 1.86331060 3.50435941 1.54014436 1 Sr Sr27 1 0.78339331 -0.15947864 3.17691949 1 Sr Sr28 1 3.31390032 5.66911321 4.85496872 1 Sr Sr29 1 2.23398303 2.00527516 6.49174385 1 [/CIF]
Cu2O18Se6Sr4
P-1
2
triclinic
-1
4,698.869414
false
[CIF] data_Ga2SiAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86033458 _cell_length_b 4.91606228 _cell_length_c 5.11392844 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2SiAg _chemical_formula_sum 'Ga2 Si1 Ag1' _cell_volume 71.90992889 _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 Ag Ag0 1 1.43016729 0.00000000 2.55696422 1 Ga Ga1 1 1.43016729 2.45803114 0.00000000 1 Ga Ga2 1 0.00000000 2.45803114 2.55696422 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgGa2Si
Pmmm
47
orthorhombic
mmm
6,359.51068
false
[CIF] data_Zn2SbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49900536 _cell_length_b 3.49900536 _cell_length_c 5.64480482 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2SbW _chemical_formula_sum 'Zn2 Sb1 W1' _cell_volume 69.10956279 _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 Sb Sb0 1 0.00000000 0.00000000 2.90582314 1 W W1 1 1.74950268 1.74950268 4.23823710 1 Zn Zn2 1 0.00000000 0.00000000 0.05405205 1 Zn Zn3 1 1.74950268 1.74950268 1.26909494 1 [/CIF]
SbWZn2
P4mm
99
tetragonal
4mm
10,484.876757
false
[CIF] data_Ni2AsIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10943900 _cell_length_b 8.10943900 _cell_length_c 8.10943900 _cell_angle_alpha 19.55165824 _cell_angle_beta 19.55165824 _cell_angle_gamma 19.55165824 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2AsIr _chemical_formula_sum 'Ni2 As1 Ir1' _cell_volume 52.22696858 _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 As As0 1 0.00000000 0.00000000 0.00000000 1 Ir Ir1 1 0.00000000 -0.00000000 11.92807295 1 Ni Ni2 1 -0.00000000 0.00000000 17.76703595 1 Ni Ni3 1 0.00000000 0.00000000 6.08910996 1 [/CIF]
AsIrNi2
R-3m
166
trigonal
-3m
12,225.856997
false
[CIF] data_SnI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00174843 _cell_length_b 4.00174843 _cell_length_c 4.00174843 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnI _chemical_formula_sum 'Sn1 I1' _cell_volume 64.08396133 _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 I I0 1 2.00087422 2.00087422 2.00087422 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
ISn
Pm-3m
221
cubic
m-3m
6,364.344749
false
[CIF] data_MnVCuIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20231180 _cell_length_b 4.20231180 _cell_length_c 4.20231180 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVCuIr _chemical_formula_sum 'Mn1 V1 Cu1 Ir1' _cell_volume 52.47468257 _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 Cu Cu0 1 2.97148317 2.97148317 2.97148317 1 Ir Ir1 1 1.48574158 1.48574158 1.48574158 1 Mn Mn2 1 4.45722476 4.45722476 4.45722476 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
CuIrMnV
F-43m
216
cubic
-43m
11,444.024903
false
[CIF] data_CsTmAl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54607749 _cell_length_b 5.54607749 _cell_length_c 5.54607749 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTmAl2 _chemical_formula_sum 'Cs1 Tm1 Al2' _cell_volume 120.62652066 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 5.88250350 5.88250350 5.88250350 1 Al Al1 1 1.96083450 1.96083450 1.96083450 1 Cs Cs2 1 0.00000000 0.00000000 0.00000000 1 Tm Tm3 1 3.92166900 3.92166900 3.92166900 1 [/CIF]
Al2CsTm
Fm-3m
225
cubic
m-3m
4,897.963939
false
[CIF] data_PRh2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.16434946 _cell_length_b 3.43179212 _cell_length_c 6.86874788 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.53940755 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PRh2Pb _chemical_formula_sum 'P1 Rh2 Pb1' _cell_volume 73.55896156 _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 P P0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 1.01300993 0.00000000 3.38688290 1 Rh Rh2 1 -0.35647995 1.71589606 5.55752471 1 Rh Rh3 1 2.38249981 1.71589606 1.21624110 1 [/CIF]
PPbRh2
P2/m
10
monoclinic
2/m
10,022.627109
false
[CIF] data_RhAuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53620735 _cell_length_b 4.53620735 _cell_length_c 3.42302931 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhAuSe2 _chemical_formula_sum 'Rh1 Au1 Se2' _cell_volume 70.43628041 _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 Au Au0 1 2.26810367 2.26810367 0.00000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.00000000 2.26810367 1.71151465 1 Se Se3 1 2.26810367 0.00000000 1.71151465 1 [/CIF]
AuRhSe2
P4/mmm
123
tetragonal
4/mmm
10,792.472438
false
[CIF] data_GaGe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23118739 _cell_length_b 5.23118739 _cell_length_c 5.23118739 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaGe4 _chemical_formula_sum 'Ga1 Ge4' _cell_volume 110.19932709 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 1.51011372 -1.51011372 1.51011372 1 Ge Ge2 1 1.51011372 1.51011372 1.51011372 1 Ge Ge3 1 1.51011372 1.51011372 -1.51011372 1 Ge Ge4 1 -1.51011372 1.51011372 1.51011372 1 [/CIF]
GaGe4
Im-3m
229
cubic
m-3m
5,428.926041
false
[CIF] data_Fe2MoCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87448093 _cell_length_b 3.82942507 _cell_length_c 5.21985828 _cell_angle_alpha 90.00000000 _cell_angle_beta 105.92693470 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2MoCl _chemical_formula_sum 'Fe2 Mo1 Cl1' _cell_volume 55.25248063 _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 Cl Cl0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.65535357 1.91471254 1.35282108 1 Fe Fe2 1 0.78673925 1.91471254 3.66665945 1 Mo Mo3 1 -0.71619405 0.00000000 2.50974026 1 [/CIF]
ClFe2Mo
P2/m
10
monoclinic
2/m
7,306.134025
false
[CIF] data_KCo2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.75222721 _cell_length_b 9.75222721 _cell_length_c 9.75222721 _cell_angle_alpha 15.96422497 _cell_angle_beta 15.96422497 _cell_angle_gamma 15.96422497 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCo2Ru _chemical_formula_sum 'K1 Co2 Ru1' _cell_volume 61.15400673 _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 Co Co0 1 -0.00000000 -0.00000000 22.07194723 1 Co Co1 1 -0.00000000 0.00000000 6.80617713 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 -0.00000000 0.00000000 14.43906218 1 [/CIF]
Co2KRu
R-3m
166
trigonal
-3m
7,006.518558
false
[CIF] data_HgSbPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37122629 _cell_length_b 3.37122629 _cell_length_c 6.67471489 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSbPt2 _chemical_formula_sum 'Hg1 Sb1 Pt2' _cell_volume 75.85924739 _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 Hg Hg0 1 0.00000000 0.00000000 3.33735745 1 Pt Pt1 1 1.68561315 1.68561315 5.05582140 1 Pt Pt2 1 1.68561315 1.68561315 1.61889349 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgPt2Sb
P4/mmm
123
tetragonal
4/mmm
15,596.832494
false
[CIF] data_La2SnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46023292 _cell_length_b 4.46023292 _cell_length_c 6.30301802 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2SnP _chemical_formula_sum 'La2 Sn1 P1' _cell_volume 125.39020911 _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 La La0 1 2.23011646 2.23011646 0.00000000 1 La La1 1 0.00000000 0.00000000 3.15150901 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 2.23011646 2.23011646 3.15150901 1 [/CIF]
La2PSn
P4/mmm
123
tetragonal
4/mmm
5,661.40541
false
[CIF] data_TlCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53090401 _cell_length_b 6.53090401 _cell_length_c 4.87845983 _cell_angle_alpha 91.80645859 _cell_angle_beta 91.80645859 _cell_angle_gamma 37.84632840 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCl _chemical_formula_sum 'Tl2 Cl2' _cell_volume 127.59539863 _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 Cl Cl0 1 7.74225611 0.00000000 3.66433349 1 Cl Cl1 1 4.45104558 0.00000000 1.21141677 1 Tl Tl2 1 1.41938512 0.00000000 1.19816292 1 Tl Tl3 1 10.77391658 -0.00000000 3.67758734 1 [/CIF]
Cl2Tl2
C2/m
12
monoclinic
2/m
6,242.506392
false
[CIF] data_Mn2TlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82436560 _cell_length_b 3.26401134 _cell_length_c 6.51952833 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2TlTc _chemical_formula_sum 'Mn2 Tl1 Tc1' _cell_volume 60.10197577 _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 0.00000000 0.00000000 0.46981514 1 Mn Mn1 1 1.41218280 1.63200567 1.42208001 1 Tc Tc2 1 0.00000000 0.00000000 2.89872964 1 Tl Tl3 1 1.41218280 1.63200567 4.98866771 1 [/CIF]
Mn2TcTl
Pmm2
25
orthorhombic
mm2
11,415.225447
false
[CIF] data_CrReB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58074213 _cell_length_b 4.58074213 _cell_length_c 4.58074213 _cell_angle_alpha 144.18963239 _cell_angle_beta 144.18963239 _cell_angle_gamma 51.54381976 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrReB _chemical_formula_sum 'Cr1 Re1 B1' _cell_volume 32.72616353 _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 B B0 1 -0.00000000 0.00000000 8.20840969 1 Cr Cr1 1 -0.00000000 0.00000000 2.92481722 1 Re Re2 1 -0.00000000 0.00000000 5.36719325 1 [/CIF]
BCrRe
I4mm
107
tetragonal
4mm
12,635.078376
false
[CIF] data_NaTaSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56169823 _cell_length_b 4.56169823 _cell_length_c 4.56169823 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTaSi2 _chemical_formula_sum 'Na1 Ta1 Si2' _cell_volume 67.12196428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 4.83841163 4.83841163 4.83841163 1 Si Si2 1 1.61280387 1.61280388 1.61280388 1 Ta Ta3 1 3.22560775 3.22560775 3.22560775 1 [/CIF]
NaSi2Ta
Fm-3m
225
cubic
m-3m
6,434.861946
false
[CIF] data_CaOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.77498164 _cell_length_b 4.44340856 _cell_length_c 5.50246761 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaOs3 _chemical_formula_sum 'Ca1 Os3' _cell_volume 67.84750101 _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 0.00000000 0.00000000 0.09143318 1 Os Os1 1 1.38749082 0.00000000 2.84076765 1 Os Os2 1 1.38749082 2.22170428 4.24350220 1 Os Os3 1 0.00000000 2.22170428 1.99507634 1 [/CIF]
CaOs3
Pmm2
25
orthorhombic
mm2
14,948.290055
false
[CIF] data_MgRe2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72456138 _cell_length_b 4.72456138 _cell_length_c 5.23936120 _cell_angle_alpha 95.77546343 _cell_angle_beta 95.77546343 _cell_angle_gamma 33.92683045 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgRe2Ag _chemical_formula_sum 'Mg1 Re2 Ag1' _cell_volume 64.91165269 _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 Ag Ag0 1 4.28281703 -0.00000000 2.46570873 1 Mg Mg1 1 6.64067631 -0.00000000 1.41394243 1 Re Re2 1 8.48402218 0.00000000 5.03557902 1 Re Re3 1 1.80943966 -0.00000000 4.11048025 1 [/CIF]
AgMgRe2
Cm
8
monoclinic
m
12,908.110076
false
[CIF] data_Ag3PW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05440890 _cell_length_b 5.05440890 _cell_length_c 5.05440890 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3PW _chemical_formula_sum 'Ag3 P1 W1' _cell_volume 129.12523349 _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 P P0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 2.52720445 0.00000000 2.52720445 1 Ag Ag2 1 2.52720445 2.52720445 0.00000000 1 Ag Ag3 1 0.00000000 2.52720445 2.52720445 1 W W4 1 2.52720445 2.52720445 2.52720445 1 [/CIF]
Ag3PW
Pm-3m
221
cubic
m-3m
6,924.01245
false
[CIF] data_LaYIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92598848 _cell_length_b 5.92598848 _cell_length_c 5.92598848 _cell_angle_alpha 139.38178811 _cell_angle_beta 139.38178811 _cell_angle_gamma 58.79317931 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYIr2 _chemical_formula_sum 'La1 Y1 Ir2' _cell_volume 87.36805481 _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 Ir Ir0 1 2.05681996 0.00000000 2.58148808 1 Ir Ir1 1 0.00000000 -0.00000000 5.16297615 1 La La2 1 0.00000000 2.05681996 2.58148808 1 Y Y3 1 -0.00000000 0.00000000 -0.00000000 1 [/CIF]
Ir2LaY
I-4m2
119
tetragonal
-42m
11,636.487437
false
[CIF] data_Nb2HgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87693548 _cell_length_b 2.87693548 _cell_length_c 8.60671414 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2HgPt _chemical_formula_sum 'Nb2 Hg1 Pt1' _cell_volume 71.23568801 _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 Hg Hg0 1 0.00000000 0.00000000 4.30335707 1 Nb Nb1 1 1.43846774 1.43846774 6.59009483 1 Nb Nb2 1 1.43846774 1.43846774 2.01661931 1 Pt Pt3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgNb2Pt
P4/mmm
123
tetragonal
4/mmm
13,554.743537
false
[CIF] data_FeHg3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99342387 _cell_length_b 4.99342387 _cell_length_c 4.99342387 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeHg3C _chemical_formula_sum 'Fe1 Hg3 C1' _cell_volume 124.50743865 _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 C C0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 2.49671193 0.00000000 2.49671193 1 Hg Hg2 1 2.49671193 2.49671193 0.00000000 1 Hg Hg3 1 0.00000000 2.49671193 2.49671193 1 Fe Fe4 1 2.49671193 2.49671193 2.49671193 1 [/CIF]
CFeHg3
Pm-3m
221
cubic
m-3m
8,930.708453
false
[CIF] data_KGeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29903939 _cell_length_b 5.70868827 _cell_length_c 7.17160233 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGeTe2 _chemical_formula_sum 'K1 Ge1 Te2' _cell_volume 135.06413113 _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 Ge Ge0 1 1.64951969 2.85434413 2.42125558 1 K K1 1 0.00000000 0.00000000 6.04326495 1 Te Te2 1 1.64951969 2.85434413 6.89846447 1 Te Te3 1 0.00000000 0.00000000 2.56602090 1 [/CIF]
GeKTe2
Pmm2
25
orthorhombic
mm2
4,511.304201
false
[CIF] data_AlCuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54162168 _cell_length_b 3.54162168 _cell_length_c 6.42864884 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuSe2 _chemical_formula_sum 'Al1 Cu1 Se2' _cell_volume 80.63508321 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 3.13683169 1 Cu Cu1 1 1.77081084 1.77081084 5.02605839 1 Se Se2 1 0.00000000 0.00000000 5.56954568 1 Se Se3 1 1.77081084 1.77081084 2.33918635 1 [/CIF]
AlCuSe2
P4mm
99
tetragonal
4mm
5,116.344244
false
[CIF] data_BaMn2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22550826 _cell_length_b 4.22550826 _cell_length_c 6.51626055 _cell_angle_alpha 108.35541832 _cell_angle_beta 108.35541832 _cell_angle_gamma 56.45681101 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2Tc _chemical_formula_sum 'Ba1 Mn2 Tc1' _cell_volume 90.56638384 _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 4.96320390 -0.00000000 1.52024521 1 Mn Mn1 1 5.11282875 -0.00000000 4.94646452 1 Mn Mn2 1 0.11704080 -0.00000000 4.72930546 1 Tc Tc3 1 2.59916501 -0.00000000 4.01854464 1 [/CIF]
BaMn2Tc
Cm
8
monoclinic
m
6,345.93072
false
[CIF] data_LiBeRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81174217 _cell_length_b 2.81174217 _cell_length_c 5.99512441 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeRh2 _chemical_formula_sum 'Li1 Be1 Rh2' _cell_volume 47.39681829 _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 0.00000000 0.00000000 2.99756220 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 1.40587109 1.40587109 1.64096513 1 Rh Rh3 1 1.40587109 1.40587109 4.35415928 1 [/CIF]
BeLiRh2
P4/mmm
123
tetragonal
4/mmm
7,769.468524
false
[CIF] data_KNa2Zr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25832632 _cell_length_b 3.25832632 _cell_length_c 12.53068740 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa2Zr _chemical_formula_sum 'K1 Na2 Zr1' _cell_volume 133.03442872 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 9.26313285 1 Na Na1 1 1.62916316 1.62916316 0.23598567 1 Na Na2 1 0.00000000 0.00000000 3.29620509 1 Zr Zr3 1 1.62916316 1.62916316 6.00070749 1 [/CIF]
KNa2Zr
P4mm
99
tetragonal
4mm
2,200.603958
false
[CIF] data_BaAlV4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00243540 _cell_length_b 6.00243540 _cell_length_c 10.66050644 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAlV4O7 _chemical_formula_sum 'Ba2 Al2 V8 O14' _cell_volume 332.63156434 _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 1 3.00121770 1.73275385 5.01576167 1 Ba Ba1 1 -0.00000000 3.46550769 10.34601489 1 Al Al2 1 3.00121770 1.73275385 9.27169415 1 Al Al3 1 -0.00000000 3.46550769 3.94144093 1 V V4 1 4.50933872 0.86203977 1.90170642 1 V V5 1 1.50812102 4.33622177 7.23195964 1 V V6 1 0.00000000 1.72407954 7.23195964 1 V V7 1 3.00121770 3.47418200 1.90170642 1 V V8 1 1.49309668 0.86203977 1.90170642 1 V V9 1 -1.50812102 4.33622177 7.23195964 1 V V10 1 0.00000000 0.00000000 4.96452834 1 V V11 1 0.00000000 0.00000000 10.29478156 1 O O12 1 4.34710081 0.95570787 10.58239584 1 O O13 1 1.34588311 4.24255367 5.25214262 1 O O14 1 0.00000000 1.91141574 5.25214262 1 O O15 1 3.00121770 3.28684580 10.58239584 1 O O16 1 1.65533459 0.95570787 10.58239584 1 O O17 1 -1.34588311 4.24255367 5.25214262 1 O O18 1 0.00000000 0.00000000 8.34144290 1 O O19 1 0.00000000 0.00000000 3.01118968 1 O O20 1 1.43983482 2.63421867 2.95805835 1 O O21 1 4.44105252 2.56404287 8.28831157 1 O O22 1 3.00121770 0.07017580 8.28831157 1 O O23 1 -0.00000000 5.12808574 2.95805835 1 O O24 1 1.56138288 2.56404287 8.28831157 1 O O25 1 -1.43983482 2.63421867 2.95805835 1 [/CIF]
Al2Ba2O14V8
P6_3mc
186
hexagonal
6mm
4,793.144405
false
[CIF] data_CuNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50000000 _cell_length_b 2.75000000 _cell_length_c 6.14918694 _cell_angle_alpha 90.00000000 _cell_angle_beta 116.56505118 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNi3 _chemical_formula_sum 'Cu2 Ni6' _cell_volume 83.18750000 _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 Cu Cu0 1 2.06250000 2.06250000 3.43750000 1 Cu Cu1 1 0.68750000 0.68750000 2.06250000 1 Ni Ni2 1 4.81250000 2.06250000 0.68750000 1 Ni Ni3 1 0.68750000 0.68750000 4.81250000 1 Ni Ni4 1 -0.68750000 2.06250000 3.43750000 1 Ni Ni5 1 3.43750000 0.68750000 2.06250000 1 Ni Ni6 1 2.06250000 2.06250000 0.68750000 1 Ni Ni7 1 -2.06250000 0.68750000 4.81250000 1 [/CIF]
Cu2Ni6
P2_1/m
11
monoclinic
2/m
9,566.549457
false
[CIF] data_Mo2POs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91174335 _cell_length_b 4.00943369 _cell_length_c 5.10054684 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2POs _chemical_formula_sum 'Mo2 P1 Os1' _cell_volume 59.54603766 _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 Mo Mo0 1 1.45587168 2.00471684 4.93726895 1 Mo Mo1 1 0.00000000 0.00000000 1.41637697 1 Os Os2 1 1.45587168 2.00471684 2.48350986 1 P P3 1 0.00000000 0.00000000 3.91421131 1 [/CIF]
Mo2OsP
Pmm2
25
orthorhombic
mm2
11,520.634673
false
[CIF] data_Be2NiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76279446 _cell_length_b 2.76279446 _cell_length_c 5.36445301 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2NiPt _chemical_formula_sum 'Be2 Ni1 Pt1' _cell_volume 40.94704804 _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 1.38139723 1.38139723 4.14982519 1 Be Be1 1 1.38139723 1.38139723 1.21462782 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 2.68222651 1 [/CIF]
Be2NiPt
P4/mmm
123
tetragonal
4/mmm
11,022.515081
false
[CIF] data_AlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.07459307 _cell_length_b 3.07459307 _cell_length_c 3.07459307 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPd _chemical_formula_sum 'Al1 Pd1' _cell_volume 29.06450515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 1.53729654 1.53729654 1.53729654 1 [/CIF]
Al2Pd2
Pm-3m
221
cubic
m-3m
7,621.652505
false
[CIF] data_LaGa2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99242153 _cell_length_b 5.99242153 _cell_length_c 5.99242153 _cell_angle_alpha 39.60154854 _cell_angle_beta 39.60154854 _cell_angle_gamma 39.60154854 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGa2Fe _chemical_formula_sum 'La1 Ga2 Fe1' _cell_volume 78.72251291 _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 -0.00000000 0.00000000 -0.00000000 1 Ga Ga1 1 0.00000000 -0.00000000 4.82880639 1 Ga Ga2 1 -0.00000000 0.00000000 11.71611219 1 La La3 1 -0.00000000 -0.00000000 8.27245929 1 [/CIF]
FeGa2La
R-3m
166
trigonal
-3m
7,049.397601
false
[CIF] data_BeGe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43039147 _cell_length_b 4.43039147 _cell_length_c 4.43039147 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeGe2Pd _chemical_formula_sum 'Be1 Ge2 Pd1' _cell_volume 61.49096493 _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 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 4.69913977 4.69913977 4.69913978 1 Ge Ge2 1 1.56637992 1.56637992 1.56637993 1 Pd Pd3 1 3.13275985 3.13275985 3.13275985 1 [/CIF]
BeGe2Pd
Fm-3m
225
cubic
m-3m
7,040.428847
false
[CIF] data_VAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40535108 _cell_length_b 5.40535108 _cell_length_c 5.40535108 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAg2 _chemical_formula_sum 'V2 Ag4' _cell_volume 111.67519552 _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 Ag Ag0 1 4.77770050 2.86662030 2.86662030 1 Ag Ag1 1 2.86662030 4.77770050 2.86662030 1 Ag Ag2 1 2.86662030 2.86662030 4.77770050 1 Ag Ag3 1 4.77770050 4.77770050 4.77770050 1 V V4 1 1.91108020 1.91108020 1.91108020 1 V V5 1 -0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag4V2
Fd-3m
227
cubic
m-3m
7,930.661219
false
[CIF] data_Be2CrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90554419 _cell_length_b 3.52255154 _cell_length_c 5.37959537 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.83553773 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2CrSb _chemical_formula_sum 'Be2 Cr1 Sb1' _cell_volume 54.40639976 _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 0.65622694 1.76127577 4.35132416 1 Be Be1 1 1.42301809 1.76127577 0.96443318 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 1.03962252 0.00000000 2.65787867 1 [/CIF]
Be2CrSb
P2/m
10
monoclinic
2/m
5,853.336264
false
[CIF] data_LiCoNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31138382 _cell_length_b 4.31138382 _cell_length_c 4.30025579 _cell_angle_alpha 98.25994355 _cell_angle_beta 98.25994355 _cell_angle_gamma 32.87872019 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCoNi2 _chemical_formula_sum 'Li1 Co1 Ni2' _cell_volume 42.90323951 _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 Co Co0 1 3.86031353 -0.00000000 2.22822461 1 Li Li1 1 6.04723735 -0.00000000 1.00549280 1 Ni Ni2 1 8.20201766 -0.00000000 0.03461049 1 Ni Ni3 1 1.59991087 0.00000000 3.10928367 1 [/CIF]
CoLiNi2
Cm
8
monoclinic
m
7,092.98517
false
[CIF] data_TcAg2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97827166 _cell_length_b 3.13676384 _cell_length_c 7.98162727 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcAg2Br _chemical_formula_sum 'Tc1 Ag2 Br1' _cell_volume 74.56543827 _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 Ag Ag0 1 1.48913583 1.56838192 5.84565290 1 Ag Ag1 1 1.48913583 1.56838192 2.13597437 1 Br Br2 1 0.00000000 0.00000000 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 3.99081363 1 [/CIF]
Ag2BrTc
Pmmm
47
orthorhombic
mmm
8,786.376881
false
[CIF] data_RhBr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35905438 _cell_length_b 6.86532862 _cell_length_c 6.86532862 _cell_angle_alpha 31.15150230 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhBr5 _chemical_formula_sum 'Rh1 Br5' _cell_volume 203.80960406 _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 Br Br0 1 0.00000000 -0.00000000 0.04223605 1 Br Br1 1 0.00000000 -0.00000000 8.86253584 1 Br Br2 1 0.00000000 -0.00000000 4.45424300 1 Br Br3 1 4.17952719 -0.00000000 6.71333334 1 Br Br4 1 4.17952719 -0.00000000 3.48577806 1 Rh Rh5 1 4.17952719 -0.00000000 11.71231808 1 [/CIF]
Br5Rh
Amm2
38
orthorhombic
mm2
4,093.512544
false
[CIF] data_LiFeRe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.59527355 _cell_length_b 2.59527355 _cell_length_c 8.86305451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.50430168 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFeRe2 _chemical_formula_sum 'Li1 Fe1 Re2' _cell_volume 55.54113589 _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 0.00000000 0.00000000 4.43152725 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Re Re2 1 1.46055221 0.00000000 2.36714832 1 Re Re3 1 1.46055221 0.00000000 6.49590619 1 [/CIF]
FeLiRe2
Cmmm
65
orthorhombic
mmm
13,011.375986
false
[CIF] data_PW2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25682726 _cell_length_b 3.19577167 _cell_length_c 8.04585483 _cell_angle_alpha 90.00000000 _cell_angle_beta 97.36716185 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PW2Br _chemical_formula_sum 'P1 W2 Br1' _cell_volume 83.05056632 _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 Br Br0 1 -0.26830259 1.59788584 4.55650281 1 P P1 1 1.52221078 0.00000000 1.02949655 1 W W2 1 2.20498837 1.59788584 7.96857050 1 W W3 1 0.47551408 0.00000000 6.39401728 1 [/CIF]
BrPW2
Pm
6
monoclinic
m
9,568.433963
false