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_AsP3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13302587 _cell_length_b 4.13302587 _cell_length_c 4.13302587 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsP3N _chemical_formula_sum 'As1 P3 N1' _cell_volume 70.59994636 _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 2.06651293 0.00000000 1 P P1 1 0.00000000 0.00000000 2.06651293 1 P P2 1 2.06651293 0.00000000 0.00000000 1 As As3 1 2.06651293 2.06651293 2.06651293 1 N N4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AsNP3
Pm-3m
221
cubic
m-3m
4,277.17523
false
[CIF] data_Ga3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98124322 _cell_length_b 2.98124322 _cell_length_c 9.93493563 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3As _chemical_formula_sum 'Ga3 As1' _cell_volume 76.46989711 _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 4.96746782 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 1.49062161 0.86061079 7.44121294 1 Ga Ga3 1 1.49062161 0.86061079 2.49372269 1 [/CIF]
AsGa3
P-6m2
187
hexagonal
-6m2
6,169.009732
false
[CIF] data_Ta2BeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.95500132 _cell_length_b 2.95500132 _cell_length_c 6.87503829 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2BeRu _chemical_formula_sum 'Ta2 Be1 Ru1' _cell_volume 60.03305980 _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 Ru Ru1 1 0.00000000 0.00000000 3.43751914 1 Ta Ta2 1 1.47750066 1.47750066 5.20496643 1 Ta Ta3 1 1.47750066 1.47750066 1.67007186 1 [/CIF]
BeRuTa2
P4/mmm
123
tetragonal
4/mmm
13,055.42908
false
[CIF] data_GePdPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41984422 _cell_length_b 3.41984422 _cell_length_c 8.00303310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePdPb2 _chemical_formula_sum 'Ge1 Pd1 Pb2' _cell_volume 93.59814876 _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 0.00000000 1 Pb Pb1 1 1.70992211 1.70992211 2.21428736 1 Pb Pb2 1 1.70992211 1.70992211 5.78874574 1 Pd Pd3 1 0.00000000 0.00000000 4.00151655 1 [/CIF]
GePb2Pd
P4/mmm
123
tetragonal
4/mmm
10,528.735094
false
[CIF] data_Fe2TcSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.15579644 _cell_length_b 3.15579644 _cell_length_c 5.86666284 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2TcSb _chemical_formula_sum 'Fe2 Tc1 Sb1' _cell_volume 58.42639542 _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 1.57789822 1.57789822 0.10078516 1 Fe Fe1 1 0.00000000 0.00000000 1.34769061 1 Sb Sb2 1 1.57789822 1.57789822 2.87164774 1 Tc Tc3 1 0.00000000 0.00000000 4.47987075 1 [/CIF]
Fe2SbTc
P4mm
99
tetragonal
4mm
9,445.90968
false
[CIF] data_LaMg3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82274100 _cell_length_b 4.82274100 _cell_length_c 4.82274100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg3 _chemical_formula_sum 'La1 Mg3' _cell_volume 112.17131668 _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 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.00000000 2.41137050 2.41137050 1 Mg Mg2 1 2.41137050 0.00000000 2.41137050 1 Mg Mg3 1 2.41137050 2.41137050 0.00000000 1 [/CIF]
LaMg3
Pm-3m
221
cubic
m-3m
3,135.705062
false
[CIF] data_TePd2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62399065 _cell_length_b 4.62399065 _cell_length_c 4.62399065 _cell_angle_alpha 123.41237392 _cell_angle_beta 123.41237392 _cell_angle_gamma 84.18469485 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePd2Ru _chemical_formula_sum 'Te1 Pd2 Ru1' _cell_volume 65.93212849 _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 Pd Pd0 1 0.00000000 -0.00000000 3.43130337 1 Pd Pd1 1 0.00000000 2.19173980 1.71565168 1 Ru Ru2 1 -0.00000000 0.00000000 -0.00000000 1 Te Te3 1 2.19173980 0.00000000 1.71565168 1 [/CIF]
Pd2RuTe
I-4m2
119
tetragonal
-42m
11,119.686564
false
[CIF] data_K2AlCr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69423000 _cell_length_b 3.69423000 _cell_length_c 10.31921235 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AlCr _chemical_formula_sum 'K2 Al1 Cr1' _cell_volume 140.82975090 _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 6.10449012 1 Cr Cr1 1 1.84711500 1.84711500 6.74776845 1 K K2 1 0.00000000 0.00000000 9.57183493 1 K K3 1 1.84711500 1.84711500 3.37393737 1 [/CIF]
AlCrK2
P4mm
99
tetragonal
4mm
1,853.258717
false
[CIF] data_VTcNiW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26917980 _cell_length_b 4.26917980 _cell_length_c 4.26917980 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTcNiW _chemical_formula_sum 'V1 Tc1 Ni1 W1' _cell_volume 55.01971560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 3.01876599 3.01876599 3.01876599 1 Tc Tc1 1 4.52814898 4.52814898 4.52814898 1 V V2 1 0.00000000 0.00000000 0.00000000 1 W W3 1 1.50938299 1.50938299 1.50938300 1 [/CIF]
NiTcVW
F-43m
216
cubic
-43m
11,842.375745
false
[CIF] data_SrTc2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83523315 _cell_length_b 4.83523315 _cell_length_c 4.83523315 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTc2Hg _chemical_formula_sum 'Sr1 Tc2 Hg1' _cell_volume 79.93505222 _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 1.70951308 1.70951308 1.70951308 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 5.12853923 5.12853923 5.12853923 1 Tc Tc3 1 3.41902615 3.41902615 3.41902615 1 [/CIF]
HgSrTc2
F-43m
216
cubic
-43m
10,096.436544
false
[CIF] data_BeTl2Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.61569596 _cell_length_b 4.61569596 _cell_length_c 4.61569596 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeTl2Co _chemical_formula_sum 'Be1 Tl2 Co1' _cell_volume 69.53389894 _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 Co Co1 1 3.26378991 3.26378991 3.26378991 1 Tl Tl2 1 4.89568486 4.89568486 4.89568486 1 Tl Tl3 1 1.63189495 1.63189496 1.63189496 1 [/CIF]
BeCoTl2
Fm-3m
225
cubic
m-3m
11,384.358901
false
[CIF] data_CsTaH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21491373 _cell_length_b 4.21491373 _cell_length_c 4.21491373 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTaH3 _chemical_formula_sum 'Cs1 Ta1 H3' _cell_volume 74.88004039 _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 Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 2.10745687 0.00000000 2.10745687 1 H H2 1 2.10745687 2.10745687 0.00000000 1 H H3 1 0.00000000 2.10745687 2.10745687 1 Ta Ta4 1 2.10745687 2.10745687 2.10745687 1 [/CIF]
CsH3Ta
Pm-3m
221
cubic
m-3m
7,027.06472
false
[CIF] data_MnInSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84687996 _cell_length_b 5.84687996 _cell_length_c 5.84687996 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnInSe4 _chemical_formula_sum 'Mn1 In1 Se4' _cell_volume 141.33754239 _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 In In0 1 6.20155271 6.20155271 6.20155271 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 5.17295954 5.17295954 3.09577740 1 Se Se3 1 5.17295954 3.09577740 5.17295954 1 Se Se4 1 3.09577740 5.17295954 5.17295954 1 Se Se5 1 3.09577740 3.09577740 3.09577740 1 [/CIF]
InMnSe4
F-43m
216
cubic
-43m
5,705.145212
false
[CIF] data_NaCaP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79051993 _cell_length_b 4.79051993 _cell_length_c 4.79051993 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCaP _chemical_formula_sum 'Na1 Ca1 P1' _cell_volume 77.73792728 _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 3.38740913 3.38740913 3.38740913 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 1.69370457 1.69370457 1.69370457 1 [/CIF]
CaNaP
F-43m
216
cubic
-43m
2,008.79599
false
[CIF] data_Cu3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11133500 _cell_length_b 3.11133500 _cell_length_c 5.94785042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Cl _chemical_formula_sum 'Cu3 Cl1' _cell_volume 57.57760381 _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 Cu Cu1 1 1.55566750 1.55566750 4.21371918 1 Cu Cu2 1 0.00000000 0.00000000 2.97392521 1 Cu Cu3 1 1.55566750 1.55566750 1.73413124 1 [/CIF]
ClCu3
P4/mmm
123
tetragonal
4/mmm
6,520.468259
false
[CIF] data_LaY2Tc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23323023 _cell_length_b 5.23323023 _cell_length_c 5.23323023 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY2Tc _chemical_formula_sum 'La1 Y2 Tc1' _cell_volume 101.34317947 _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 3.70045258 3.70045258 3.70045258 1 Tc Tc1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 5.55067887 5.55067887 5.55067887 1 Y Y3 1 1.85022629 1.85022629 1.85022629 1 [/CIF]
LaTcY2
Fm-3m
225
cubic
m-3m
6,810.116344
false
[CIF] data_LiNi4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74310415 _cell_length_b 4.74310415 _cell_length_c 4.74310415 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNi4Au _chemical_formula_sum 'Li1 Ni4 Au1' _cell_volume 75.45238743 _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 5.03082167 5.03082167 5.03082167 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 4.19324538 4.19324538 2.51451684 1 Ni Ni3 1 4.19324538 2.51451684 4.19324538 1 Ni Ni4 1 2.51451684 4.19324538 4.19324538 1 Ni Ni5 1 2.51451684 2.51451684 2.51451684 1 [/CIF]
AuLiNi4
F-43m
216
cubic
-43m
9,654.395888
false
[CIF] data_Ba2YbY _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43258433 _cell_length_b 6.43258433 _cell_length_c 6.43258433 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2YbY _chemical_formula_sum 'Ba2 Yb1 Y1' _cell_volume 188.20946813 _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 2.27426200 2.27426200 2.27426200 1 Ba Ba1 1 6.82278600 6.82278600 6.82278600 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Yb Yb3 1 4.54852400 4.54852400 4.54852400 1 [/CIF]
Ba2YYb
Fm-3m
225
cubic
m-3m
4,734.449709
false
[CIF] data_NaInAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45221860 _cell_length_b 5.45221860 _cell_length_c 4.91295875 _cell_angle_alpha 107.48864475 _cell_angle_beta 107.48864475 _cell_angle_gamma 37.28697844 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInAu2 _chemical_formula_sum 'Na1 In1 Au2' _cell_volume 83.90796545 _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 10.10324807 -0.00000000 0.12605689 1 Au Au1 1 1.56121095 -0.00000000 3.33098244 1 In In2 1 4.51873166 -0.00000000 2.55716990 1 Na Na3 1 7.31011825 0.00000000 0.97476137 1 [/CIF]
Au2InNa
Cm
8
monoclinic
m
10,523.155282
false
[CIF] data_YAs2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87982416 _cell_length_b 3.87982416 _cell_length_c 5.41822525 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAs2P _chemical_formula_sum 'Y1 As2 P1' _cell_volume 81.56073710 _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 1.93991208 1.93991208 4.17063435 1 As As1 1 1.93991208 1.93991208 1.24759090 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 2.70911262 1 [/CIF]
As2PY
P4/mmm
123
tetragonal
4/mmm
5,491.432816
false
[CIF] data_TcS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.97586047 _cell_length_b 2.97586047 _cell_length_c 2.97586047 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcS _chemical_formula_sum 'Tc1 S1' _cell_volume 26.35346313 _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 S S0 1 0.00000000 0.00000000 0.00000000 1 Tc Tc1 1 1.48793024 1.48793024 1.48793024 1 [/CIF]
STc
Pm-3m
221
cubic
m-3m
8,252.68262
false
[CIF] data_HgRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37719003 _cell_length_b 4.37719003 _cell_length_c 4.37719003 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgRh2 _chemical_formula_sum 'Hg1 Rh2' _cell_volume 59.30225460 _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 0.00000000 1 Rh Rh1 1 4.64271113 4.64271113 4.64271112 1 Rh Rh2 1 1.54757038 1.54757038 1.54757037 1 [/CIF]
HgRh2
Fm-3m
225
cubic
m-3m
11,379.748404
false
[CIF] data_Ti3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.10191773 _cell_length_b 3.10191773 _cell_length_c 6.82774332 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Pd _chemical_formula_sum 'Ti3 Pd1' _cell_volume 65.69581968 _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 Pd Pd0 1 0.00000000 0.00000000 3.41387166 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 Ti Ti2 1 1.55095886 1.55095886 5.05842656 1 Ti Ti3 1 1.55095886 1.55095886 1.76931676 1 [/CIF]
PdTi3
P4/mmm
123
tetragonal
4/mmm
6,319.574669
false
[CIF] data_LaHfZnFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69276567 _cell_length_b 4.69276567 _cell_length_c 4.69276567 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaHfZnFe _chemical_formula_sum 'La1 Hf1 Zn1 Fe1' _cell_volume 73.07546856 _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 Hf Hf1 1 3.31828643 3.31828643 3.31828643 1 La La2 1 1.65914322 1.65914321 1.65914321 1 Zn Zn3 1 4.97742964 4.97742964 4.97742964 1 [/CIF]
FeHfLaZn
F-43m
216
cubic
-43m
9,967.044211
false
[CIF] data_SrBPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65053062 _cell_length_b 4.65053062 _cell_length_c 4.65053062 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBPt2 _chemical_formula_sum 'Sr1 B1 Pt2' _cell_volume 71.12012770 _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 Pt Pt1 1 1.64421087 1.64421087 1.64421087 1 Pt Pt2 1 4.93263261 4.93263261 4.93263261 1 Sr Sr3 1 3.28842174 3.28842174 3.28842174 1 [/CIF]
BPt2Sr
Fm-3m
225
cubic
m-3m
11,407.990307
false
[CIF] data_Sc5Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.71371635 _cell_length_b 9.71371635 _cell_length_c 13.48217842 _cell_angle_alpha 132.26468528 _cell_angle_beta 132.26468528 _cell_angle_gamma 21.11583505 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Cl8 _chemical_formula_sum 'Sc5 Cl8' _cell_volume 334.25471411 _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 Sc Sc1 1 6.59995356 -0.00000000 3.42477382 1 Sc Sc2 1 3.27489444 -0.00000000 6.40847718 1 Sc Sc3 1 -3.56482341 -0.00000000 6.07826677 1 Sc Sc4 1 13.43967141 -0.00000000 3.75498423 1 Cl Cl5 1 7.86165129 -0.00000000 5.59362516 1 Cl Cl6 1 2.01319671 -0.00000000 4.23962584 1 Cl Cl7 1 -1.11531312 0.00000000 8.78091614 1 Cl Cl8 1 10.99016112 0.00000000 1.05233486 1 Cl Cl9 1 5.29907062 -0.00000000 7.88654263 1 Cl Cl10 1 4.57577738 -0.00000000 1.94670837 1 Cl Cl11 1 11.41850780 -0.00000000 7.70775446 1 Cl Cl12 1 -1.54365980 -0.00000000 2.12549654 1 [/CIF]
Cl8Sc5
C2/m
12
monoclinic
2/m
2,525.690551
false
[CIF] data_CaCoIrPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77780085 _cell_length_b 4.77780085 _cell_length_c 4.77780085 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCoIrPb _chemical_formula_sum 'Ca1 Co1 Ir1 Pb1' _cell_volume 77.12037492 _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 0.00000000 1 Co Co1 1 3.37841538 3.37841538 3.37841538 1 Ir Ir2 1 1.68920769 1.68920769 1.68920769 1 Pb Pb3 1 5.06762307 5.06762307 5.06762307 1 [/CIF]
CaCoIrPb
F-43m
216
cubic
-43m
10,732.047018
false
[CIF] data_MgZrOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38201044 _cell_length_b 4.38201044 _cell_length_c 4.38201044 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgZrOs _chemical_formula_sum 'Mg1 Zr1 Os1' _cell_volume 59.49839178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Os Os1 1 1.54927465 1.54927465 1.54927465 1 Zr Zr2 1 4.64782395 4.64782395 4.64782395 1 [/CIF]
MgOsZr
F-43m
216
cubic
-43m
8,533.419968
false
[CIF] data_Y2MgCd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78554060 _cell_length_b 3.78554060 _cell_length_c 7.48055487 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgCd _chemical_formula_sum 'Y2 Mg1 Cd1' _cell_volume 107.19872737 _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 3.74027744 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 1.89277030 1.89277030 1.87854372 1 Y Y3 1 1.89277030 1.89277030 5.60201115 1 [/CIF]
CdMgY2
P4/mmm
123
tetragonal
4/mmm
4,872.124525
false
[CIF] data_Sb2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57722500 _cell_length_b 5.10920900 _cell_length_c 10.28202350 _cell_angle_alpha 90.00000000 _cell_angle_beta 115.81604775 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2O5 _chemical_formula_sum 'Sb8 O20' _cell_volume 405.61736975 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 2.71845184 2.41600699 8.72637364 1 Sb Sb1 1 1.53356375 5.10309328 3.04840329 1 Sb Sb2 1 -0.85770034 4.97061149 5.15739386 1 Sb Sb3 1 -0.70526075 2.56072022 7.67632579 1 Sb Sb4 1 4.80483675 2.54848878 1.57951921 1 Sb Sb5 1 4.95727634 0.13859751 4.09845114 1 Sb Sb6 1 2.56601225 0.00611572 6.20744171 1 Sb Sb7 1 1.38112416 2.69320201 0.52947136 1 O O8 1 8.26532014 3.73207792 0.50682230 1 O O9 1 1.75767323 1.00884397 7.67816771 1 O O10 1 1.16164344 1.71818611 2.29471835 1 O O11 1 1.09322473 0.75921824 5.01329886 1 O O12 1 0.76752677 3.31382274 8.87046864 1 O O13 1 -0.09962877 4.17207789 3.45634541 1 O O14 1 0.10307827 3.56344847 6.20559979 1 O O15 1 -1.92691964 1.17747342 4.12110020 1 O O16 1 6.43802927 1.61747339 1.17157709 1 O O17 1 -1.07718106 0.83641839 6.92264085 1 O O18 1 5.17675706 4.27279061 2.33320415 1 O O19 1 -2.33845327 3.49173561 8.08426791 1 O O20 1 6.02649564 3.93173558 5.13474480 1 O O21 1 3.99649773 1.54576053 3.05024521 1 O O22 1 4.19920477 0.93713111 5.79949959 1 O O23 1 3.33204923 1.79538626 0.38537636 1 O O24 1 3.00635127 4.34999076 4.24254614 1 O O25 1 2.93793256 3.39102289 6.96112665 1 O O26 1 2.34190277 4.10036503 1.57767729 1 O O27 1 -4.16574414 1.37713108 8.74902270 1 [/CIF]
O20Sb8
P2_1/c
14
monoclinic
2/m
5,297.727931
false
[CIF] data_BeCrReMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21239869 _cell_length_b 4.21239869 _cell_length_c 4.21239869 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCrReMo _chemical_formula_sum 'Be1 Cr1 Re1 Mo1' _cell_volume 52.85345837 _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 Cr Cr1 1 1.48930784 1.48930784 1.48930784 1 Mo Mo2 1 4.46792352 4.46792352 4.46792352 1 Re Re3 1 2.97861568 2.97861568 2.97861568 1 [/CIF]
BeCrMoRe
F-43m
216
cubic
-43m
10,781.810312
false
[CIF] data_CrCoB2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63892406 _cell_length_b 3.63892406 _cell_length_c 2.44387438 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCoB2 _chemical_formula_sum 'Cr1 Co1 B2' _cell_volume 32.36121832 _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 1.81946203 1.22193719 1 B B1 1 1.81946203 0.00000000 1.22193719 1 Co Co2 1 1.81946203 1.81946203 0.00000000 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
B2CoCr
P4/mmm
123
tetragonal
4/mmm
6,801.565495
false
[CIF] data_SrPd2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49680295 _cell_length_b 3.49680295 _cell_length_c 6.53323670 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPd2Pt _chemical_formula_sum 'Sr1 Pd2 Pt1' _cell_volume 79.88600664 _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 Pd Pd0 1 1.74840147 1.74840147 1.93811243 1 Pd Pd1 1 1.74840147 1.74840147 4.59512427 1 Pt Pt2 1 0.00000000 0.00000000 3.26661835 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pd2PtSr
P4/mmm
123
tetragonal
4/mmm
10,300.602175
false
[CIF] data_AlCo2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.04921932 _cell_length_b 3.04921932 _cell_length_c 6.08218461 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCo2Br _chemical_formula_sum 'Al1 Co2 Br1' _cell_volume 56.55056178 _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 Br Br1 1 0.00000000 0.00000000 3.04109230 1 Co Co2 1 1.52460966 1.52460966 4.79465948 1 Co Co3 1 1.52460966 1.52460966 1.28752513 1 [/CIF]
AlBrCo2
P4/mmm
123
tetragonal
4/mmm
6,599.572118
false
[CIF] data_La2AgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35289511 _cell_length_b 4.35289511 _cell_length_c 6.14120382 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2AgPt _chemical_formula_sum 'La2 Ag1 Pt1' _cell_volume 116.36166206 _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 0.00000000 1 La La1 1 2.17644756 2.17644756 0.00000000 1 La La2 1 0.00000000 0.00000000 3.07060191 1 Pt Pt3 1 2.17644756 2.17644756 3.07060191 1 [/CIF]
AgLa2Pt
P4/mmm
123
tetragonal
4/mmm
8,287.78023
false
[CIF] data_NpCdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77679622 _cell_length_b 4.77679622 _cell_length_c 4.77679622 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpCdPt2 _chemical_formula_sum 'Np1 Cd1 Pt2' _cell_volume 77.07173680 _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 3.37770500 3.37770500 3.37770500 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 5.06655750 5.06655750 5.06655750 1 Pt Pt3 1 1.68885250 1.68885250 1.68885250 1 [/CIF]
CdNpPt2
Fm-3m
225
cubic
m-3m
15,934.503013
false
[CIF] data_CdCoCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94757961 _cell_length_b 2.94757961 _cell_length_c 6.22519491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCoCu2 _chemical_formula_sum 'Cd1 Co1 Cu2' _cell_volume 54.08589752 _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 1.47378981 1.47378981 3.15349244 1 Co Co1 1 0.00000000 0.00000000 4.89842815 1 Cu Cu2 1 1.47378981 1.47378981 6.18605630 1 Cu Cu3 1 0.00000000 0.00000000 1.32501033 1 [/CIF]
CdCoCu2
P4mm
99
tetragonal
4mm
9,162.554075
false
[CIF] data_CrOs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29076782 _cell_length_b 5.43050144 _cell_length_c 4.70962103 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrOs3 _chemical_formula_sum 'Cr2 Os6' _cell_volume 109.73897770 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 1.58814374 1 Cr Cr1 1 2.14538391 2.71525072 3.12147729 1 Os Os2 1 2.14538391 0.00000000 3.11226527 1 Os Os3 1 0.00000000 1.36697087 3.91300238 1 Os Os4 1 2.14538391 1.34827985 0.79661865 1 Os Os5 1 0.00000000 2.71525072 1.59735576 1 Os Os6 1 0.00000000 4.06353057 3.91300238 1 Os Os7 1 2.14538391 4.08222159 0.79661865 1 [/CIF]
Cr2Os6
Pmmn
59
orthorhombic
mmm
18,844.618694
false
[CIF] data_ZnPb2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67021969 _cell_length_b 5.67021969 _cell_length_c 5.95467047 _cell_angle_alpha 98.87836553 _cell_angle_beta 98.87836553 _cell_angle_gamma 36.85049467 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnPb2Br _chemical_formula_sum 'Zn1 Pb2 Br1' _cell_volume 113.28924055 _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 4.89520333 0.00000000 2.93767545 1 Pb Pb1 1 7.78376010 0.00000000 1.43139946 1 Pb Pb2 1 2.00664655 0.00000000 4.44395144 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BrPb2Zn
C2/m
12
monoclinic
2/m
8,203.578225
false
[CIF] data_CaFe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00741774 _cell_length_b 5.00741774 _cell_length_c 5.00741774 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFe3 _chemical_formula_sum 'Ca2 Fe6' _cell_volume 125.55715625 _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 2.50370887 2.50370887 2.50370887 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 1.25185444 0.00000000 2.50370887 1 Fe Fe3 1 3.75556331 0.00000000 2.50370887 1 Fe Fe4 1 2.50370887 1.25185444 0.00000000 1 Fe Fe5 1 2.50370887 3.75556331 0.00000000 1 Fe Fe6 1 0.00000000 2.50370887 3.75556331 1 Fe Fe7 1 0.00000000 2.50370887 1.25185444 1 [/CIF]
Ca2Fe6
Pm-3n
223
cubic
m-3m
5,491.514901
false
[CIF] data_SrInFeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85803742 _cell_length_b 4.85803742 _cell_length_c 4.85803742 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrInFeRh _chemical_formula_sum 'Sr1 In1 Fe1 Rh1' _cell_volume 81.07138048 _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 In In1 1 5.15272680 5.15272680 5.15272680 1 Rh Rh2 1 3.43515120 3.43515120 3.43515120 1 Sr Sr3 1 1.71757560 1.71757560 1.71757560 1 [/CIF]
FeInRhSr
F-43m
216
cubic
-43m
7,398.019019
false
[CIF] data_Ca2TcIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84848622 _cell_length_b 4.84848622 _cell_length_c 3.55894601 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TcIr _chemical_formula_sum 'Ca2 Tc1 Ir1' _cell_volume 83.66305730 _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 2.42424311 1.77947301 1 Ca Ca1 1 2.42424311 0.00000000 1.77947301 1 Ir Ir2 1 2.42424311 2.42424311 0.00000000 1 Tc Tc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ca2IrTc
P4/mmm
123
tetragonal
4/mmm
7,369.126065
false
[CIF] data_Tc2GeW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37889230 _cell_length_b 4.37889230 _cell_length_c 4.37889230 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2GeW _chemical_formula_sum 'Tc2 Ge1 W1' _cell_volume 59.37146887 _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 0.00000000 1 Tc Tc1 1 4.64451666 4.64451666 4.64451666 1 Tc Tc2 1 1.54817222 1.54817222 1.54817222 1 W W3 1 3.09634444 3.09634444 3.09634444 1 [/CIF]
GeTc2W
Fm-3m
225
cubic
m-3m
12,705.939271
false
[CIF] data_La2MnIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70368177 _cell_length_b 5.70368177 _cell_length_c 5.70368177 _cell_angle_alpha 132.04058103 _cell_angle_beta 132.04058103 _cell_angle_gamma 70.16494112 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MnIn _chemical_formula_sum 'La2 Mn1 In1' _cell_volume 100.31996728 _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 In In0 1 2.31805098 0.00000000 2.33373441 1 La La1 1 0.00000000 -0.00000000 4.66746881 1 La La2 1 0.00000000 2.31805098 2.33373441 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
InLa2Mn
I-4m2
119
tetragonal
-42m
7,408.320434
false
[CIF] data_TlSiHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62621060 _cell_length_b 4.62621060 _cell_length_c 4.12528710 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSiHg _chemical_formula_sum 'Tl1 Si1 Hg1' _cell_volume 76.46023152 _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 -0.00000002 2.67094395 0.00000000 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 2.31310528 1.33547198 2.06264355 1 [/CIF]
HgSiTl
P-6m2
187
hexagonal
-6m2
9,405.033715
false
[CIF] data_LiBeInPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29883460 _cell_length_b 4.29883460 _cell_length_c 4.29883460 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeInPd _chemical_formula_sum 'Li1 Be1 In1 Pd1' _cell_volume 56.17424068 _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 3.03973510 3.03973510 3.03973510 1 In In1 1 4.55960265 4.55960265 4.55960265 1 Li Li2 1 0.00000000 0.00000000 0.00000000 1 Pd Pd3 1 1.51986755 1.51986755 1.51986755 1 [/CIF]
BeInLiPd
F-43m
216
cubic
-43m
7,011.49173
false
[CIF] data_SrY2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60937241 _cell_length_b 3.60937241 _cell_length_c 8.58913097 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrY2As _chemical_formula_sum 'Sr1 Y2 As1' _cell_volume 111.89549803 _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 4.17460324 1 Sr Sr1 1 1.80468621 1.80468621 6.02154658 1 Y Y2 1 0.00000000 0.00000000 0.23589206 1 Y Y3 1 1.80468621 1.80468621 2.45165449 1 [/CIF]
AsSrY2
P4mm
99
tetragonal
4mm
5,050.873011
false
[CIF] data_Na2AuCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.45405430 _cell_length_b 3.45405430 _cell_length_c 7.31857483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.31965978 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2AuCl _chemical_formula_sum 'Na2 Au1 Cl1' _cell_volume 87.29103345 _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 0.00000000 0.00000000 3.65928742 1 Cl Cl1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 2.41409688 0.00000000 1.70647026 1 Na Na3 1 2.41409688 0.00000000 5.61210457 1 [/CIF]
AuClNa2
Cmmm
65
orthorhombic
mmm
5,295.991764
false
[CIF] data_CaMoIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55343966 _cell_length_b 4.55343966 _cell_length_c 4.55343966 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMoIr _chemical_formula_sum 'Ca1 Mo1 Ir1' _cell_volume 66.75806796 _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 0.00000000 1 Ir Ir1 1 4.82965209 4.82965209 4.82965209 1 Mo Mo2 1 1.60988403 1.60988403 1.60988403 1 [/CIF]
CaIrMo
F-43m
216
cubic
-43m
8,165.009383
false
[CIF] data_HoErIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79108402 _cell_length_b 4.79108402 _cell_length_c 4.79108402 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoErIr2 _chemical_formula_sum 'Ho1 Er1 Ir2' _cell_volume 77.76539161 _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 Er Er0 1 3.38780800 3.38780800 3.38780800 1 Ho Ho1 1 0.00000000 0.00000000 0.00000000 1 Ir Ir2 1 5.08171200 5.08171200 5.08171200 1 Ir Ir3 1 1.69390400 1.69390400 1.69390400 1 [/CIF]
ErHoIr2
Fm-3m
225
cubic
m-3m
15,302.192842
false
[CIF] data_TlSn2As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10829585 _cell_length_b 6.10829585 _cell_length_c 6.10829585 _cell_angle_alpha 143.74667002 _cell_angle_beta 125.71546619 _cell_angle_gamma 67.03488264 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSn2As _chemical_formula_sum 'Tl1 Sn2 As1' _cell_volume 107.87532977 _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 Sn Sn1 1 -0.00000000 2.78661367 2.95084671 1 Sn Sn2 1 1.90040542 -0.00000000 2.14174808 1 Tl Tl3 1 -0.00000000 -0.00000000 5.09259479 1 [/CIF]
AsSn2Tl
Immm
71
orthorhombic
mmm
7,954.013999
false
[CIF] data_Ca2FeAg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55952262 _cell_length_b 3.55952262 _cell_length_c 7.65817450 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeAg _chemical_formula_sum 'Ca2 Fe1 Ag1' _cell_volume 97.03061237 _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 3.82908725 1 Ca Ca1 1 1.77976131 1.77976131 5.82658560 1 Ca Ca2 1 1.77976131 1.77976131 1.83158890 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgCa2Fe
P4/mmm
123
tetragonal
4/mmm
4,173.469834
false
[CIF] data_YHfMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52714192 _cell_length_b 5.52714192 _cell_length_c 2.97535570 _cell_angle_alpha 100.89858132 _cell_angle_beta 100.89858132 _cell_angle_gamma 113.53534972 _symmetry_Int_Tables_number 1 _chemical_formula_structural YHfMo2 _chemical_formula_sum 'Y1 Hf1 Mo2' _cell_volume 78.21740726 _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 3.02906845 0.00000000 0.00000000 1 Mo Mo1 1 1.00128814 -2.31160346 1.39633944 1 Mo Mo2 1 1.00128814 2.31160346 1.39633944 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HfMo2Y
C2/m
12
monoclinic
2/m
9,751.178663
false
[CIF] data_SrZnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.27534773 _cell_length_b 3.27534773 _cell_length_c 7.19950950 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZnPt2 _chemical_formula_sum 'Sr1 Zn1 Pt2' _cell_volume 77.23563778 _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 1.63767387 1.63767387 1.41941195 1 Pt Pt1 1 1.63767387 1.63767387 5.78009755 1 Sr Sr2 1 0.00000000 0.00000000 3.59975475 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Pt2SrZn
P4/mmm
123
tetragonal
4/mmm
11,677.921095
false
[CIF] data_In2IrSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91488526 _cell_length_b 4.91488526 _cell_length_c 3.33906515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.03773002 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2IrSe _chemical_formula_sum 'In2 Ir1 Se1' _cell_volume 78.88513391 _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 In In0 1 1.54588986 -1.91030072 1.66953257 1 In In1 1 1.54588986 1.91030071 1.66953257 1 Ir Ir2 1 3.09177973 -0.00000000 0.00000000 1 Se Se3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
In2IrSe
Cmmm
65
orthorhombic
mmm
10,542.158839
false
[CIF] data_TiInFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29288856 _cell_length_b 4.29288856 _cell_length_c 4.29288856 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiInFe2 _chemical_formula_sum 'Ti1 In1 Fe2' _cell_volume 55.94146629 _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 4.55329591 4.55329592 4.55329592 1 Fe Fe1 1 1.51776530 1.51776530 1.51776530 1 In In2 1 3.03553061 3.03553061 3.03553061 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2InTi
Fm-3m
225
cubic
m-3m
8,144.41302
false
[CIF] data_Cu3OsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42569180 _cell_length_b 4.42569180 _cell_length_c 4.42569180 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3OsSe _chemical_formula_sum 'Cu3 Os1 Se1' _cell_volume 86.68490961 _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 2.21284590 2.21284590 2.21284590 1 Cu Cu1 1 0.00000000 2.21284590 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 2.21284590 1 Cu Cu3 1 2.21284590 0.00000000 0.00000000 1 Se Se4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cu3OsSe
Pm-3m
221
cubic
m-3m
8,808.480754
false
[CIF] data_Zn2InPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32938960 _cell_length_b 5.32938960 _cell_length_c 5.32938960 _cell_angle_alpha 127.57911332 _cell_angle_beta 127.57911332 _cell_angle_gamma 77.30784669 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2InPb _chemical_formula_sum 'Zn2 In1 Pb1' _cell_volume 92.23606374 _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 In In0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.00000000 0.00000000 4.16189604 1 Zn Zn2 1 0.00000000 2.35382825 2.08094802 1 Zn Zn3 1 2.35382825 -0.00000000 2.08094802 1 [/CIF]
InPbZn2
I4/mmm
139
tetragonal
4/mmm
8,151.427186
false
[CIF] data_Ce2LuTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62588014 _cell_length_b 5.62588014 _cell_length_c 5.62588014 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2LuTe _chemical_formula_sum 'Ce2 Lu1 Te1' _cell_volume 125.90889973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 1.98904900 1.98904900 1.98904900 1 Ce Ce1 1 5.96714700 5.96714700 5.96714700 1 Lu Lu2 1 3.97809800 3.97809800 3.97809800 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ce2LuTe
Fm-3m
225
cubic
m-3m
7,686.193569
false
[CIF] data_LaZrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90113235 _cell_length_b 6.90113235 _cell_length_c 6.90113235 _cell_angle_alpha 152.74871293 _cell_angle_beta 152.74871293 _cell_angle_gamma 38.92092925 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZrFe _chemical_formula_sum 'La1 Zr1 Fe1' _cell_volume 68.79229128 _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 0.26366457 1 La La1 1 0.00000000 -0.00000000 4.69347924 1 Zr Zr2 1 -0.00000000 0.00000000 8.05661961 1 [/CIF]
FeLaZr
I4mm
107
tetragonal
4mm
6,903.327948
false
[CIF] data_NaSr2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.86684295 _cell_length_b 11.86684295 _cell_length_c 11.86684295 _cell_angle_alpha 18.08213631 _cell_angle_beta 18.08213631 _cell_angle_gamma 18.08213631 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSr2Mo _chemical_formula_sum 'Na1 Sr2 Mo1' _cell_volume 140.57656156 _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 -0.00000000 0.00000000 17.50477526 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 0.00000000 -0.00000000 26.82691007 1 Sr Sr3 1 -0.00000000 0.00000000 8.18264046 1 [/CIF]
MoNaSr2
R-3m
166
trigonal
-3m
3,475.071515
false
[CIF] data_HfSiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76619160 _cell_length_b 4.76619160 _cell_length_c 5.18089926 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSiP _chemical_formula_sum 'Hf2 Si2 P2' _cell_volume 101.92454300 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 2.38309580 1.37588100 1.29522482 1 Hf Hf1 1 -0.00000000 2.75176200 3.88567445 1 P P2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.00000000 0.00000000 2.59044963 1 Si Si4 1 2.38309580 1.37588100 3.88567445 1 Si Si5 1 -0.00000000 2.75176200 1.29522482 1 [/CIF]
Hf2P2Si2
P6_3/mmc
194
hexagonal
6/mmm
7,742.193893
false
[CIF] data_Mg2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.85921210 _cell_length_b 10.85921210 _cell_length_c 10.85921210 _cell_angle_alpha 164.89033507 _cell_angle_beta 164.89033507 _cell_angle_gamma 21.43114337 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2C _chemical_formula_sum 'Mg4 C2' _cell_volume 86.99635914 _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 C C0 1 0.00000000 0.00000000 0.00000000 1 C C1 1 -0.00000000 1.42771439 5.33492621 1 Mg Mg2 1 0.00000000 -0.00000000 11.96546592 1 Mg Mg3 1 1.42771439 -0.00000000 4.03931271 1 Mg Mg4 1 0.00000000 -0.00000000 9.37423892 1 Mg Mg5 1 1.42771439 0.00000000 6.63053971 1 [/CIF]
C2Mg4
I4_1/amd
141
tetragonal
4/mmm
2,314.189751
false
[CIF] data_B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.02684245 _cell_length_b 2.02684245 _cell_length_c 2.02684245 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B _chemical_formula_sum B1 _cell_volume 5.88769054 _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 [/CIF]
B
Fm-3m
225
cubic
m-3m
3,049.089176
false
[CIF] data_CrFeB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81871336 _cell_length_b 2.81871336 _cell_length_c 4.29015658 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFeB _chemical_formula_sum 'Cr1 Fe1 B1' _cell_volume 29.51926935 _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 4.24247153 1 Cr Cr1 1 -0.00000000 1.62738492 1.16382033 1 Fe Fe2 1 1.40935668 0.81369246 3.17402125 1 [/CIF]
BCrFe
P3m1
156
trigonal
3m
6,674.502854
false
[CIF] data_SrBMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47053207 _cell_length_b 4.47053207 _cell_length_c 4.47053207 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBMo _chemical_formula_sum 'Sr1 B1 Mo1' _cell_volume 63.17753039 _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 Mo Mo1 1 1.58057177 1.58057177 1.58057177 1 Sr Sr2 1 3.16114354 3.16114354 3.16114354 1 [/CIF]
BMoSr
F-43m
216
cubic
-43m
5,109.314145
false
[CIF] data_Ta2PIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58748627 _cell_length_b 4.58748627 _cell_length_c 3.10971515 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.48430279 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2PIr _chemical_formula_sum 'Ta2 P1 Ir1' _cell_volume 63.64000845 _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 2.84057847 -0.00000000 0.00000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 Ta Ta2 1 1.42028924 1.80112078 1.55485757 1 Ta Ta3 1 1.42028923 -1.80112078 1.55485757 1 [/CIF]
IrPTa2
Cmmm
65
orthorhombic
mmm
15,266.481743
false
[CIF] data_Sc2CrSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72081411 _cell_length_b 4.72081411 _cell_length_c 3.46605875 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.80825198 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CrSn _chemical_formula_sum 'Sc2 Cr1 Sn1' _cell_volume 77.20641697 _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 Sc Sc1 1 1.64251540 1.69518866 1.73302937 1 Sc Sc2 1 1.64251541 -1.69518866 1.73302937 1 Sn Sn3 1 3.28503081 -0.00000000 0.00000000 1 [/CIF]
CrSc2Sn
Cmmm
65
orthorhombic
mmm
5,605.314445
false
[CIF] data_NbTc2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46265136 _cell_length_b 4.46265136 _cell_length_c 4.46265136 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTc2Se _chemical_formula_sum 'Nb1 Tc2 Se1' _cell_volume 62.84400880 _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 Nb Nb0 1 3.15557104 3.15557104 3.15557104 1 Se Se1 1 0.00000000 0.00000000 0.00000000 1 Tc Tc2 1 1.57778552 1.57778552 1.57778552 1 Tc Tc3 1 4.73335656 4.73335656 4.73335656 1 [/CIF]
NbSeTc2
Fm-3m
225
cubic
m-3m
9,768.091947
false
[CIF] data_Nb2SnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26643134 _cell_length_b 5.26643134 _cell_length_c 5.14232545 _cell_angle_alpha 98.70377556 _cell_angle_beta 98.70377556 _cell_angle_gamma 32.68582490 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2SnAu _chemical_formula_sum 'Nb2 Sn1 Au1' _cell_volume 76.05776722 _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 1.96803597 -0.00000000 3.87349426 1 Nb Nb1 1 9.29034754 -0.00000000 5.06266881 1 Nb Nb2 1 7.33044044 0.00000000 1.24396105 1 Sn Sn3 1 4.65204398 -0.00000000 2.51483018 1 [/CIF]
AuNb2Sn
Cm
8
monoclinic
m
10,948.817626
false
[CIF] data_Y2AgAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18629784 _cell_length_b 4.18629784 _cell_length_c 5.94244246 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AgAs _chemical_formula_sum 'Y2 Ag1 As1' _cell_volume 104.14183659 _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 2.09314892 2.09314892 2.97122123 1 As As1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 2.09314892 2.09314892 0.00000000 1 Y Y3 1 0.00000000 0.00000000 2.97122123 1 [/CIF]
AgAsY2
P4/mmm
123
tetragonal
4/mmm
5,749.7822
false
[CIF] data_NaScCuW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74478492 _cell_length_b 4.74478492 _cell_length_c 4.74478492 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScCuW _chemical_formula_sum 'Na1 Sc1 Cu1 W1' _cell_volume 75.53262769 _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 1.67753480 1.67753479 1.67753479 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sc Sc2 1 3.35506959 3.35506959 3.35506959 1 W W3 1 5.03260439 5.03260439 5.03260439 1 [/CIF]
CuNaScW
F-43m
216
cubic
-43m
6,932.376004
false
[CIF] data_LiBeInAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46949179 _cell_length_b 4.46949179 _cell_length_c 4.46949179 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBeInAu _chemical_formula_sum 'Li1 Be1 In1 Au1' _cell_volume 63.13343691 _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 3.16040795 3.16040795 3.16040795 1 Be Be1 1 1.58020398 1.58020398 1.58020398 1 In In2 1 4.74061193 4.74061193 4.74061193 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBeInLi
F-43m
216
cubic
-43m
8,620.176024
false
[CIF] data_Nb4BRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21489721 _cell_length_b 5.21489721 _cell_length_c 5.21489721 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4BRu _chemical_formula_sum 'Nb4 B1 Ru1' _cell_volume 100.28183209 _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 Nb Nb1 1 2.76168307 4.61329529 2.76168307 1 Nb Nb2 1 4.61329529 2.76168307 2.76168307 1 Nb Nb3 1 4.61329529 4.61329529 4.61329529 1 Nb Nb4 1 2.76168307 2.76168307 4.61329529 1 Ru Ru5 1 1.84374459 1.84374459 1.84374459 1 [/CIF]
BNb4Ru
F-43m
216
cubic
-43m
8,006.250471
false
[CIF] data_ZrMnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46099100 _cell_length_b 5.09068644 _cell_length_c 5.09068644 _cell_angle_alpha 60.63653141 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMnGa _chemical_formula_sum 'Zr4 Mn4 Ga4' _cell_volume 191.09731707 _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 1 2.60450455 -0.00000000 2.94065637 1 Zr Zr1 1 1.49097045 0.00000000 5.89218462 1 Zr Zr2 1 6.97002055 0.00000000 5.89218462 1 Zr Zr3 1 5.85648645 -0.00000000 2.94065637 1 Mn Mn4 1 4.23049550 0.00000000 7.34106346 1 Mn Mn5 1 0.00000000 -1.13025150 3.55967716 1 Mn Mn6 1 0.00000000 1.13025150 3.55967716 1 Mn Mn7 1 0.00000000 0.00000000 1.54080209 1 Ga Ga8 1 1.96858493 -0.00000000 8.74102321 1 Ga Ga9 1 6.49240607 -0.00000000 8.74102321 1 Ga Ga10 1 4.23049550 1.25186695 5.18032214 1 Ga Ga11 1 4.23049550 -1.25186695 5.18032214 1 [/CIF]
Ga4Mn4Zr4
Amm2
38
orthorhombic
mm2
7,503.727559
false
[CIF] data_SrCr2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68498493 _cell_length_b 4.68498493 _cell_length_c 4.68498493 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCr2Ir _chemical_formula_sum 'Sr1 Cr2 Ir1' _cell_volume 72.71258723 _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 4.96917692 4.96917692 4.96917692 1 Cr Cr1 1 1.65639231 1.65639231 1.65639231 1 Ir Ir2 1 3.31278462 3.31278462 3.31278462 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr2IrSr
Fm-3m
225
cubic
m-3m
8,765.516478
false
[CIF] data_Sn2PtW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.43316278 _cell_length_b 3.43316278 _cell_length_c 6.33336375 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2PtW _chemical_formula_sum 'Sn2 Pt1 W1' _cell_volume 74.64886744 _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 0.00000000 0.00000000 3.16668188 1 Sn Sn1 1 1.71658139 1.71658139 4.78010515 1 Sn Sn2 1 1.71658139 1.71658139 1.55325860 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtSn2W
P4/mmm
123
tetragonal
4/mmm
13,710.365951
false
[CIF] data_Be2SiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88209962 _cell_length_b 2.88209962 _cell_length_c 4.66542760 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2SiNi _chemical_formula_sum 'Be2 Si1 Ni1' _cell_volume 38.75336605 _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 1.44104981 1.44104981 1.22914077 1 Be Be1 1 1.44104981 1.44104981 3.43628683 1 Ni Ni2 1 0.00000000 0.00000000 2.33271380 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Be2NiSi
P4/mmm
123
tetragonal
4/mmm
4,490.70447
false
[CIF] data_TaBiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65615344 _cell_length_b 4.65615344 _cell_length_c 4.65615344 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBiIr2 _chemical_formula_sum 'Ta1 Bi1 Ir2' _cell_volume 71.37840723 _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 1.64619883 1.64619883 1.64619884 1 Ir Ir1 1 4.93859651 4.93859651 4.93859651 1 Ir Ir2 1 3.29239767 3.29239767 3.29239767 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiIr2Ta
F-43m
216
cubic
-43m
18,014.675132
false
[CIF] data_AlSnW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42087801 _cell_length_b 4.42087801 _cell_length_c 4.42087801 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSnW _chemical_formula_sum 'Al1 Sn1 W1' _cell_volume 61.09569305 _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 4.68904923 4.68904923 4.68904923 1 W W2 1 1.56301641 1.56301641 1.56301641 1 [/CIF]
AlSnW
F-43m
216
cubic
-43m
8,956.441382
false
[CIF] data_BeCdIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86580124 _cell_length_b 2.86580124 _cell_length_c 6.85532291 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCdIr2 _chemical_formula_sum 'Be1 Cd1 Ir2' _cell_volume 56.30151080 _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 Cd Cd1 1 0.00000000 0.00000000 3.42766145 1 Ir Ir2 1 1.43290062 1.43290062 5.51663499 1 Ir Ir3 1 1.43290062 1.43290062 1.33868792 1 [/CIF]
BeCdIr2
P4/mmm
123
tetragonal
4/mmm
14,919.592758
false
[CIF] data_NbFe2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15366181 _cell_length_b 4.15366181 _cell_length_c 3.49714685 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbFe2Te _chemical_formula_sum 'Nb1 Fe2 Te1' _cell_volume 60.33594738 _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 2.07683091 0.00000000 1.74857343 1 Fe Fe1 1 0.00000000 2.07683091 1.74857343 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 2.07683091 2.07683091 0.00000000 1 [/CIF]
Fe2NbTe
P4/mmm
123
tetragonal
4/mmm
9,142.56079
false
[CIF] data_GaRhCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35517987 _cell_length_b 4.35517987 _cell_length_c 4.35517987 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaRhCl _chemical_formula_sum 'Ga1 Rh1 Cl1' _cell_volume 58.41216334 _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 Ga Ga1 1 1.53978861 1.53978861 1.53978861 1 Rh Rh2 1 3.07957722 3.07957722 3.07957722 1 [/CIF]
ClGaRh
F-43m
216
cubic
-43m
5,915.334068
false
[CIF] data_Yb3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68105678 _cell_length_b 4.68105678 _cell_length_c 4.68105678 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3O _chemical_formula_sum 'Yb3 O1' _cell_volume 102.57268574 _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 0.00000000 0.00000000 1 Yb Yb1 1 2.34052839 2.34052839 0.00000000 1 Yb Yb2 1 2.34052839 0.00000000 2.34052839 1 Yb Yb3 1 0.00000000 2.34052839 2.34052839 1 [/CIF]
OYb3
Pm-3m
221
cubic
m-3m
8,663.674986
false
[CIF] data_GeSbCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78488585 _cell_length_b 4.78488585 _cell_length_c 4.78488585 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeSbCl _chemical_formula_sum 'Ge1 Sb1 Cl1' _cell_volume 77.46396920 _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 Ge Ge1 1 1.69171262 1.69171262 1.69171262 1 Sb Sb2 1 3.38342523 3.38342523 3.38342523 1 [/CIF]
ClGeSb
F-43m
216
cubic
-43m
4,927.192475
false
[CIF] data_YFe2Mo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55233434 _cell_length_b 4.55233434 _cell_length_c 3.03426591 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFe2Mo _chemical_formula_sum 'Y1 Fe2 Mo1' _cell_volume 62.88136198 _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 2.27616717 1.51713296 1 Fe Fe1 1 2.27616717 0.00000000 1.51713296 1 Mo Mo2 1 2.27616717 2.27616717 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Fe2MoY
P4/mmm
123
tetragonal
4/mmm
7,831.312832
false
[CIF] data_KCrNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42335949 _cell_length_b 4.42335949 _cell_length_c 6.62025739 _cell_angle_alpha 95.46385830 _cell_angle_beta 95.46385830 _cell_angle_gamma 34.84657815 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCrNi2 _chemical_formula_sum 'K1 Cr1 Ni2' _cell_volume 73.64302070 _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 4.04569634 -0.00000000 4.18678105 1 K K1 1 6.10081308 -0.00000000 1.55122644 1 Ni Ni2 1 7.62361343 0.00000000 5.94548017 1 Ni Ni3 1 1.68022843 0.00000000 4.78453257 1 [/CIF]
CrKNi2
Cm
8
monoclinic
m
4,700.93668
false
[CIF] data_Ba2VGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75738769 _cell_length_b 5.75738769 _cell_length_c 5.75738769 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2VGe _chemical_formula_sum 'Ba2 V1 Ge1' _cell_volume 134.94643833 _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 6.10663182 6.10663182 6.10663182 1 Ba Ba1 1 2.03554394 2.03554394 2.03554394 1 Ge Ge2 1 4.07108788 4.07108788 4.07108788 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba2GeV
Fm-3m
225
cubic
m-3m
4,900.379726
false
[CIF] data_Zn2MoWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29986353 _cell_length_b 5.33568656 _cell_length_c 5.63668017 _cell_angle_alpha 61.83902324 _cell_angle_beta 89.34500804 _cell_angle_gamma 60.62153270 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2MoWO6 _chemical_formula_sum 'Zn2 Mo1 W1 O6' _cell_volume 117.32269656 _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 2.68680796 4.59716573 3.85442507 1 Zn Zn1 1 5.24377021 3.02733248 1.55999230 1 Mo Mo2 1 2.66388204 1.47436955 2.27603594 1 W W3 1 5.34510106 2.98125455 4.67017345 1 O O4 1 3.35628131 3.01971247 0.92831229 1 O O5 1 4.60174878 4.40803123 3.38643678 1 O O6 1 0.94349123 1.39245991 0.99274814 1 O O7 1 6.30523219 4.67483726 1.02342889 1 O O8 1 1.63448849 2.95289353 3.46360442 1 O O9 1 7.11388671 6.29055210 3.39436593 1 [/CIF]
MoO6WZn2
P1
1
triclinic
1
7,169.599032
false
[CIF] data_ScGaSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51829711 _cell_length_b 4.51829711 _cell_length_c 3.85487919 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScGaSe _chemical_formula_sum 'Sc1 Ga1 Se1' _cell_volume 68.15394105 _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 -0.00000002 2.60864006 3.82371064 1 Sc Sc1 1 0.00000000 0.00000000 1.93662573 1 Se Se2 1 2.25914853 1.30432004 1.94942197 1 [/CIF]
GaScSe
P3m1
156
trigonal
3m
4,717.92201
false
[CIF] data_Zn2PRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56654117 _cell_length_b 4.56654117 _cell_length_c 2.99347938 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 114.22506773 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2PRh _chemical_formula_sum 'Zn2 P1 Rh1' _cell_volume 56.92691069 _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 Rh Rh1 1 2.47958968 -0.00000000 0.00000000 1 Zn Zn2 1 1.23979484 -1.91735060 1.49673969 1 Zn Zn3 1 1.23979484 1.91735060 1.49673969 1 [/CIF]
PRhZn2
Cmmm
65
orthorhombic
mmm
7,719.439327
false
[CIF] data_ZrCrCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80656660 _cell_length_b 2.80656660 _cell_length_c 6.82212491 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCrCo2 _chemical_formula_sum 'Zr1 Cr1 Co2' _cell_volume 53.73662319 _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 1.40328330 1.40328330 5.44356155 1 Co Co1 1 1.40328330 1.40328330 1.37856336 1 Cr Cr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.00000000 0.00000000 3.41106245 1 [/CIF]
Co2CrZr
P4/mmm
123
tetragonal
4/mmm
8,067.948647
false
[CIF] data_Tm6Mn(GeS7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.74005829 _cell_length_b 9.74005829 _cell_length_c 5.74053100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm6Mn(GeS7)2 _chemical_formula_sum 'Tm6 Mn1 Ge2 S14' _cell_volume 471.63476520 _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 Tm Tm0 1 2.49302144 0.90193840 4.28608710 1 Tm Tm1 1 4.40461989 5.82514882 4.28608710 1 Tm Tm2 1 7.71244596 1.70805079 4.28608710 1 Tm Tm3 1 -2.49612375 4.71380253 1.37742893 1 Tm Tm4 1 0.46030537 8.23994323 1.37742893 1 Tm Tm5 1 2.03581824 3.91653016 1.37742893 1 Mn Mn6 1 4.87002910 2.81171267 3.02346305 1 Ge Ge7 1 0.00000000 0.00000000 0.96826684 1 Ge Ge8 1 -0.00000005 5.62342531 3.79243588 1 S S9 1 0.31795441 1.99886904 0.00365672 1 S S10 1 -3.29793509 7.16034680 0.00365672 1 S S11 1 2.97998053 7.71106008 0.00365672 1 S S12 1 -0.31290916 3.62399958 2.84077639 1 S S13 1 -1.57509897 6.89412541 2.84077639 1 S S14 1 1.88800798 6.35215093 2.84077639 1 S S15 1 0.00000000 0.00000000 3.15459974 1 S S16 1 -0.00000005 5.62342531 0.24507475 1 S S17 1 3.17904784 1.51423662 1.70728558 1 S S18 1 4.59187251 4.92488342 1.70728558 1 S S19 1 6.83916694 1.99601796 1.70728558 1 S S20 1 6.54632235 4.12928121 4.46847525 1 S S21 1 5.17293030 0.70121585 4.46847525 1 S S22 1 2.89083464 3.60464094 4.46847525 1 [/CIF]
Ge2MnS14Tm6
P3
143
trigonal
3
5,854.177574
false
[CIF] data_CdMo2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.76612269 _cell_length_b 2.76612269 _cell_length_c 8.78800281 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdMo2Pt _chemical_formula_sum 'Cd1 Mo2 Pt1' _cell_volume 67.24082996 _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 6.51420173 1 Mo Mo1 1 1.38306135 1.38306135 0.10288800 1 Mo Mo2 1 0.00000000 0.00000000 2.33235783 1 Pt Pt3 1 1.38306135 1.38306135 4.23255665 1 [/CIF]
CdMo2Pt
P4mm
99
tetragonal
4mm
12,333.252258
false
[CIF] data_TiSi2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24246103 _cell_length_b 5.24246103 _cell_length_c 3.84116038 _cell_angle_alpha 91.68794045 _cell_angle_beta 91.68794045 _cell_angle_gamma 39.92882805 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSi2Se _chemical_formula_sum 'Ti1 Si2 Se1' _cell_volume 67.72410162 _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 Se Se0 1 2.47810896 -0.00000000 1.30974643 1 Si Si1 1 9.46051314 -0.00000000 3.40270483 1 Si Si2 1 7.09013960 -0.00000000 3.35452962 1 Ti Ti3 1 5.30736434 -0.00000000 1.53120318 1 [/CIF]
SeSi2Ti
Cm
8
monoclinic
m
4,486.959898
false
[CIF] data_LaTi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.11902162 _cell_length_b 3.11902162 _cell_length_c 7.92338257 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTi2 _chemical_formula_sum 'La1 Ti2' _cell_volume 66.75411284 _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 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 1.55951081 0.90038399 2.90192247 1 Ti Ti2 1 0.00000000 1.80076797 5.02146011 1 [/CIF]
LaTi2
P-3m1
164
trigonal
-3m
5,836.764057
false
[CIF] data_Mn2GaRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.64433954 _cell_length_b 4.64433954 _cell_length_c 4.25524167 _cell_angle_alpha 101.69658882 _cell_angle_beta 101.69658882 _cell_angle_gamma 34.03983514 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2GaRh _chemical_formula_sum 'Mn2 Ga1 Rh1' _cell_volume 50.21045269 _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 Mn Mn1 1 1.51482693 -0.00000000 3.14248291 1 Mn Mn2 1 6.46486316 -0.00000000 1.01602224 1 Rh Rh3 1 3.98984504 -0.00000000 2.07925257 1 [/CIF]
GaMn2Rh
C2/m
12
monoclinic
2/m
9,342.873507
false
[CIF] data_BeAlPdPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66016289 _cell_length_b 4.66016289 _cell_length_c 4.66016289 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAlPdPb _chemical_formula_sum 'Be1 Al1 Pd1 Pb1' _cell_volume 71.56295961 _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 1.64761639 1.64761639 1.64761639 1 Be Be1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 4.94284917 4.94284917 4.94284917 1 Pd Pd3 1 3.29523278 3.29523278 3.29523278 1 [/CIF]
AlBePbPd
F-43m
216
cubic
-43m
8,112.398431
false
[CIF] data_Cr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.34637432 _cell_length_b 3.34637432 _cell_length_c 3.34637432 _cell_angle_alpha 98.06469768 _cell_angle_beta 98.06469768 _cell_angle_gamma 136.00641563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr _chemical_formula_sum Cr2 _cell_volume 24.13349099 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 -0.00000000 2.19399283 0.62670009 1 Cr Cr1 1 0.00000000 0.00000000 -0.00000000 1 [/CIF]
Cr2
I4_1/amd
141
tetragonal
4/mmm
7,155.330774
false
[CIF] data_Nb2FeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91147385 _cell_length_b 4.91147385 _cell_length_c 4.59543269 _cell_angle_alpha 98.10521450 _cell_angle_beta 98.10521450 _cell_angle_gamma 36.77456271 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2FeBr _chemical_formula_sum 'Nb2 Fe1 Br1' _cell_volume 65.62796218 _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 4.31933648 -0.00000000 2.27221371 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Nb Nb2 1 6.79419393 -0.00000000 1.03013076 1 Nb Nb3 1 1.84447903 0.00000000 3.51429666 1 [/CIF]
BrFeNb2
C2/m
12
monoclinic
2/m
8,136.255448
false