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_Ti2SbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03642776 _cell_length_b 3.03642776 _cell_length_c 8.46339557 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.27114975 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2SbMo _chemical_formula_sum 'Ti2 Sb1 Mo1' _cell_volume 72.21050042 _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 0.00000000 1 Sb Sb1 1 0.00000000 0.00000000 4.23169778 1 Ti Ti2 1 1.69198757 0.00000000 6.50813546 1 Ti Ti3 1 1.69198757 0.00000000 1.95526011 1 [/CIF]
MoSbTi2
Cmmm
65
orthorhombic
mmm
7,208.129144
false
[CIF] data_VCoBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53459190 _cell_length_b 5.53459190 _cell_length_c 5.21506855 _cell_angle_alpha 106.97735332 _cell_angle_beta 106.97735332 _cell_angle_gamma 33.52975324 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCoBi2 _chemical_formula_sum 'V1 Co1 Bi2' _cell_volume 84.03601321 _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 0.17852319 -0.00000000 0.38889632 1 Bi Bi1 1 1.34680138 -0.00000000 3.44578938 1 Co Co2 1 3.89607033 0.00000000 2.37769576 1 V V3 1 8.09111750 0.00000000 1.23760454 1 [/CIF]
Bi2CoV
Cm
8
monoclinic
m
10,429.950527
false
[CIF] data_KTaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95962272 _cell_length_b 6.95962272 _cell_length_c 6.95962272 _cell_angle_alpha 156.18126309 _cell_angle_beta 144.76238549 _cell_angle_gamma 42.97981275 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTaSi _chemical_formula_sum 'K1 Ta1 Si1' _cell_volume 78.36950651 _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 12.93364849 1 Si Si1 1 0.00000000 0.00000000 9.44264913 1 Ta Ta2 1 0.00000000 -0.00000000 3.52692051 1 [/CIF]
KSiTa
Imm2
44
orthorhombic
mm2
5,257.559562
false
[CIF] data_HgRuCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17841795 _cell_length_b 3.17841795 _cell_length_c 9.55435641 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgRuCl2 _chemical_formula_sum 'Hg1 Ru1 Cl2' _cell_volume 96.52136329 _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 1.58920898 1.58920898 1.60469266 1 Cl Cl1 1 1.58920898 1.58920898 7.94966375 1 Hg Hg2 1 0.00000000 0.00000000 4.77717821 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2HgRu
P4/mmm
123
tetragonal
4/mmm
6,409.570914
false
[CIF] data_YTcPtRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60979733 _cell_length_b 4.60979733 _cell_length_c 4.60979733 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTcPtRh _chemical_formula_sum 'Y1 Tc1 Pt1 Rh1' _cell_volume 69.26765696 _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 3.25961895 3.25961895 3.25961895 1 Rh Rh1 1 1.62980948 1.62980948 1.62980948 1 Tc Tc2 1 4.88942843 4.88942843 4.88942843 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PtRhTcY
F-43m
216
cubic
-43m
11,646.019049
false
[CIF] data_Cd2ReW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88936584 _cell_length_b 4.08724130 _cell_length_c 6.21839550 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.47049866 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2ReW _chemical_formula_sum 'Cd2 Re1 W1' _cell_volume 73.10188983 _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 2.86182709 2.04362065 0.00212920 1 Cd Cd1 1 1.34897449 0.00000000 1.55322149 1 Re Re2 1 -0.13741261 2.04362065 3.29916199 1 W W3 1 0.81611328 0.00000000 4.43059727 1 [/CIF]
Cd2ReW
Pm
6
monoclinic
m
13,512.690524
false
[CIF] data_BaMgRePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04705666 _cell_length_b 5.04705666 _cell_length_c 5.04705666 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgRePt _chemical_formula_sum 'Ba1 Mg1 Re1 Pt1' _cell_volume 90.90746414 _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 1.78440400 1.78440400 1.78440400 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 3.56880799 3.56880799 3.56880799 1 Re Re3 1 5.35321199 5.35321199 5.35321199 1 [/CIF]
BaMgPtRe
F-43m
216
cubic
-43m
9,917.17083
false
[CIF] data_NbV3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71964151 _cell_length_b 4.71964151 _cell_length_c 4.71964151 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbV3Br _chemical_formula_sum 'Nb1 V3 Br1' _cell_volume 105.13009007 _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 2.35982075 2.35982075 2.35982075 1 Br Br1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 2.35982075 0.00000000 2.35982075 1 V V3 1 2.35982075 2.35982075 0.00000000 1 V V4 1 0.00000000 2.35982075 2.35982075 1 [/CIF]
BrNbV3
Pm-3m
221
cubic
m-3m
5,143.431717
false
[CIF] data_SrNb2Hg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90496360 _cell_length_b 5.90496360 _cell_length_c 5.90496360 _cell_angle_alpha 137.76575774 _cell_angle_beta 137.76575774 _cell_angle_gamma 61.26194142 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNb2Hg _chemical_formula_sum 'Sr1 Nb2 Hg1' _cell_volume 91.98465868 _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 5.08102480 1 Nb Nb1 1 -0.00000000 2.12741417 2.54051240 1 Nb Nb2 1 2.12741417 0.00000000 2.54051240 1 Sr Sr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
HgNb2Sr
I4/mmm
139
tetragonal
4/mmm
8,557.22381
false
[CIF] data_LaCoTcRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62420253 _cell_length_b 4.62420253 _cell_length_c 4.62420253 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCoTcRu _chemical_formula_sum 'La1 Co1 Tc1 Ru1' _cell_volume 69.91905413 _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 La La1 1 4.90470745 4.90470746 4.90470746 1 Ru Ru2 1 3.26980497 3.26980497 3.26980497 1 Tc Tc3 1 1.63490248 1.63490248 1.63490249 1 [/CIF]
CoLaRuTc
F-43m
216
cubic
-43m
9,447.884169
false
[CIF] data_HfCu2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.29536563 _cell_length_b 3.72814083 _cell_length_c 6.22728372 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.95561007 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCu2Pb _chemical_formula_sum 'Hf1 Cu2 Pb1' _cell_volume 76.46127717 _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 1.43404852 1.86407042 4.89985663 1 Cu Cu1 1 1.64880976 1.86407042 1.32380010 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 -0.10625368 0.00000000 3.11182837 1 [/CIF]
Cu2HfPb
P2/m
10
monoclinic
2/m
11,136.284602
false
[CIF] data_BaCaPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38049383 _cell_length_b 4.38049383 _cell_length_c 6.18861804 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaPt2 _chemical_formula_sum 'Ba1 Ca1 Pt2' _cell_volume 118.75169709 _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 2.19024691 2.19024691 3.09430902 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 2.19024691 2.19024691 0.00000000 1 Pt Pt3 1 0.00000000 0.00000000 3.09430902 1 [/CIF]
BaCaPt2
P4/mmm
123
tetragonal
4/mmm
7,936.536174
false
[CIF] data_MgMn2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.61099901 _cell_length_b 4.09809154 _cell_length_c 5.21956678 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.72534550 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn2W _chemical_formula_sum 'Mg1 Mn2 W1' _cell_volume 55.20359570 _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 Mn Mn1 1 1.64764286 2.04904577 1.31639220 1 Mn Mn2 1 0.17155790 2.04904577 3.84276790 1 W W3 1 0.90960038 0.00000000 2.57958005 1 [/CIF]
MgMn2W
P2/m
10
monoclinic
2/m
9,566.16027
false
[CIF] data_Ti2NbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09501434 _cell_length_b 3.09501434 _cell_length_c 6.71148806 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2NbRu _chemical_formula_sum 'Ti2 Nb1 Ru1' _cell_volume 64.29010766 _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 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 0.00000000 0.00000000 3.35574403 1 Ti Ti2 1 1.54750717 1.54750717 4.88130547 1 Ti Ti3 1 1.54750717 1.54750717 1.83018259 1 [/CIF]
NbRuTi2
P4/mmm
123
tetragonal
4/mmm
7,482.970745
false
[CIF] data_Ta2ReHg _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82208167 _cell_length_b 2.82208167 _cell_length_c 9.09039042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2ReHg _chemical_formula_sum 'Ta2 Re1 Hg1' _cell_volume 72.39718698 _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 1.41104084 1.41104084 4.59768231 1 Re Re1 1 0.00000000 0.00000000 6.86021267 1 Ta Ta2 1 1.41104084 1.41104084 9.03240246 1 Ta Ta3 1 0.00000000 0.00000000 2.23567862 1 [/CIF]
HgReTa2
P4mm
99
tetragonal
4mm
17,172.401702
false
[CIF] data_ZrSi3Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15601292 _cell_length_b 5.15601292 _cell_length_c 5.15601292 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSi3Te _chemical_formula_sum 'Zr1 Si3 Te1' _cell_volume 137.06986683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 2.57800646 0.00000000 1 Si Si1 1 0.00000000 0.00000000 2.57800646 1 Si Si2 1 2.57800646 0.00000000 0.00000000 1 Te Te3 1 2.57800646 2.57800646 2.57800646 1 Zr Zr4 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Si3TeZr
Pm-3m
221
cubic
m-3m
3,671.682349
false
[CIF] data_La2CoRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86201314 _cell_length_b 4.86201314 _cell_length_c 4.86201314 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CoRh _chemical_formula_sum 'La2 Co1 Rh1' _cell_volume 81.27058507 _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 La La1 1 3.43796246 3.43796246 3.43796246 1 La La2 1 1.71898123 1.71898123 1.71898123 1 Rh Rh3 1 5.15694369 5.15694369 5.15694369 1 [/CIF]
CoLa2Rh
F-43m
216
cubic
-43m
8,983.021273
false
[CIF] data_Ta2TiFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27945035 _cell_length_b 5.27945035 _cell_length_c 5.27945035 _cell_angle_alpha 145.28413701 _cell_angle_beta 130.10401603 _cell_angle_gamma 62.21444303 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2TiFe _chemical_formula_sum 'Ta2 Ti1 Fe1' _cell_volume 63.41847650 _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 4.52027582 1 Ta Ta1 1 1.57507162 0.00000000 2.38130996 1 Ta Ta2 1 -0.00000000 2.22684799 2.13896586 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
FeTa2Ti
Immm
71
orthorhombic
mmm
12,191.398873
false
[CIF] data_FeNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70304829 _cell_length_b 3.70304829 _cell_length_c 2.79481447 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNiP _chemical_formula_sum 'Fe1 Ni1 P1' _cell_volume 33.18962651 _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 -0.00000002 2.13795594 2.51517199 1 Ni Ni1 1 1.85152412 1.06897797 1.16238818 1 P P2 1 0.00000000 0.00000000 1.91206877 1 [/CIF]
FeNiP
P3m1
156
trigonal
3m
7,280.245528
false
[CIF] data_BIrRh4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02317909 _cell_length_b 5.02317909 _cell_length_c 5.02317909 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BIrRh4 _chemical_formula_sum 'B1 Ir1 Rh4' _cell_volume 89.62331212 _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 Ir Ir1 1 1.77596200 1.77596200 1.77596200 1 Rh Rh2 1 2.66322861 2.66322861 4.44061939 1 Rh Rh3 1 2.66322861 4.44061939 2.66322861 1 Rh Rh4 1 4.44061939 2.66322861 2.66322861 1 Rh Rh5 1 4.44061939 4.44061939 4.44061939 1 [/CIF]
BIrRh4
F-43m
216
cubic
-43m
11,388.223813
false
[CIF] data_LaZnGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67278246 _cell_length_b 3.67278246 _cell_length_c 6.65145377 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 101.72073779 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZnGe2 _chemical_formula_sum 'La1 Zn1 Ge2' _cell_volume 87.85286496 _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 2.31830599 0.00000000 1.31262562 1 Ge Ge1 1 2.31830599 0.00000000 5.33882815 1 La La2 1 0.00000000 0.00000000 3.32572688 1 Zn Zn3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ge2LaZn
Cmmm
65
orthorhombic
mmm
6,607.264539
false
[CIF] data_ReHgBiOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77434489 _cell_length_b 4.77434489 _cell_length_c 4.77434489 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReHgBiOs _chemical_formula_sum 'Re1 Hg1 Bi1 Os1' _cell_volume 76.95314407 _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 3.37597165 3.37597165 3.37597165 1 Hg Hg1 1 1.68798582 1.68798582 1.68798582 1 Os Os2 1 5.06395747 5.06395747 5.06395747 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BiHgOsRe
F-43m
216
cubic
-43m
16,960.918362
false
[CIF] data_RbSnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16422758 _cell_length_b 4.16422758 _cell_length_c 4.16422758 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSnO3 _chemical_formula_sum 'Rb1 Sn1 O3' _cell_volume 72.21100150 _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 2.08211379 2.08211379 0.00000000 1 O O1 1 0.00000000 2.08211379 2.08211379 1 O O2 1 2.08211379 0.00000000 2.08211379 1 Rb Rb3 1 0.00000000 0.00000000 0.00000000 1 Sn Sn4 1 2.08211379 2.08211379 2.08211379 1 [/CIF]
O3RbSn
Pm-3m
221
cubic
m-3m
5,798.951558
false
[CIF] data_SiOs4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11583496 _cell_length_b 5.11583496 _cell_length_c 5.11583496 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiOs4Rh _chemical_formula_sum 'Si1 Os4 Rh1' _cell_volume 94.67483957 _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 4.51638875 4.51638875 2.71849443 1 Os Os1 1 4.51638875 2.71849443 4.51638875 1 Os Os2 1 2.71849443 4.51638875 4.51638875 1 Os Os3 1 2.71849443 2.71849443 2.71849443 1 Rh Rh4 1 5.42616239 5.42616239 5.42616239 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Os4RhSi
F-43m
216
cubic
-43m
15,643.57612
false
[CIF] data_CaSiP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00704420 _cell_length_b 7.66887447 _cell_length_c 8.14326672 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiP3 _chemical_formula_sum 'Ca4 Si4 P12' _cell_volume 375.13804962 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 3.32663001 5.75165585 0.27557466 1 Ca Ca1 1 5.68393629 1.91721862 4.34720802 1 Ca Ca2 1 2.68041419 1.91721862 7.86769206 1 Ca Ca3 1 0.32310791 5.75165585 3.79605870 1 P P4 1 1.78871869 6.87129113 6.12999443 1 P P5 1 1.21480341 0.79758334 2.05836107 1 P P6 1 4.21832551 3.03685389 2.01327229 1 P P7 1 4.79224079 4.63202058 6.08490565 1 P P8 1 4.21832551 0.79758334 2.01327229 1 P P9 1 4.79224079 6.87129113 6.08490565 1 P P10 1 1.78871869 4.63202058 6.12999443 1 P P11 1 1.21480341 3.03685389 2.05836107 1 P P12 1 0.44474996 5.75165585 1.03987342 1 P P13 1 2.55877214 1.91721862 5.11150678 1 P P14 1 5.56229424 1.91721862 7.10339330 1 P P15 1 3.44827206 5.75165585 3.03175994 1 Si Si16 1 0.00000000 0.00000000 0.00000000 1 Si Si17 1 3.00352210 0.00000000 4.07163336 1 Si Si18 1 0.00000000 3.83443724 0.00000000 1 Si Si19 1 3.00352210 3.83443724 4.07163336 1 [/CIF]
Ca4P12Si4
Pnma
62
orthorhombic
mmm
2,852.150886
false
[CIF] data_Tl2FePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.26619797 _cell_length_b 3.36789905 _cell_length_c 7.71679954 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2FePd _chemical_formula_sum 'Tl2 Fe1 Pd1' _cell_volume 84.88653153 _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 4.22992694 1 Pd Pd1 1 1.63309899 1.68394953 5.37220148 1 Tl Tl2 1 0.00000000 0.00000000 7.35720787 1 Tl Tl3 1 1.63309899 1.68394953 2.33266256 1 [/CIF]
FePdTl2
Pmm2
25
orthorhombic
mm2
11,170.444392
false
[CIF] data_HgRhW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44569682 _cell_length_b 6.44569682 _cell_length_c 6.44569682 _cell_angle_alpha 154.18058646 _cell_angle_beta 154.18058646 _cell_angle_gamma 36.83717879 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgRhW _chemical_formula_sum 'Hg1 Rh1 W1' _cell_volume 50.72917733 _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 12.21152919 1 Rh Rh1 1 0.00000000 0.00000000 3.91374960 1 W W2 1 0.00000000 -0.00000000 8.33674784 1 [/CIF]
HgRhW
I4mm
107
tetragonal
4mm
15,952.153747
false
[CIF] data_EuFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29344000 _cell_length_b 7.47567400 _cell_length_c 5.32724400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuFeO3 _chemical_formula_sum 'Eu4 Fe4 O12' _cell_volume 210.80986886 _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 Eu Eu0 1 2.68819000 5.60675550 0.01081600 1 Eu Eu1 1 5.25197000 1.86891850 2.67443800 1 Eu Eu2 1 2.60525000 1.86891850 5.31642800 1 Eu Eu3 1 0.04147000 5.60675550 2.65280600 1 Fe Fe4 1 2.64672000 0.00000000 2.66362200 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 Fe Fe6 1 0.00000000 3.73783700 0.00000000 1 Fe Fe7 1 2.64672000 3.73783700 2.66362200 1 O O8 1 3.91617000 0.18545700 4.04820000 1 O O9 1 4.02399000 7.29021700 1.38457800 1 O O10 1 1.26945000 3.55238000 3.94266600 1 O O11 1 1.37727000 3.92329400 1.27904400 1 O O12 1 1.37727000 7.29021700 1.27904400 1 O O13 1 1.26945000 0.18545700 3.94266600 1 O O14 1 4.02399000 3.92329400 1.38457800 1 O O15 1 3.91617000 3.55238000 4.04820000 1 O O16 1 2.65230000 1.86891850 2.41264600 1 O O17 1 5.28786000 5.60675550 5.07626800 1 O O18 1 0.00558000 1.86891850 0.25097600 1 O O19 1 2.64114000 5.60675550 2.91459800 1 [/CIF]
Eu4Fe4O12
Pnma
62
orthorhombic
mmm
8,059.923407
false
[CIF] data_TaTcBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31017599 _cell_length_b 6.31017599 _cell_length_c 6.31017599 _cell_angle_alpha 150.12414774 _cell_angle_beta 150.12414774 _cell_angle_gamma 42.75919815 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTcBi _chemical_formula_sum 'Ta1 Tc1 Bi1' _cell_volume 62.18613680 _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 0.07308207 1 Ta Ta1 1 0.00000000 -0.00000000 3.55064102 1 Tc Tc2 1 0.00000000 -0.00000000 8.12816791 1 [/CIF]
BiTaTc
I4mm
107
tetragonal
4mm
13,053.210779
false
[CIF] data_Pr2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55748172 _cell_length_b 9.55748172 _cell_length_c 9.55748172 _cell_angle_alpha 152.14612462 _cell_angle_beta 152.14612462 _cell_angle_gamma 39.79995027 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Sb _chemical_formula_sum 'Pr4 Sb2' _cell_volume 190.21612209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 2.30033675 0.00000000 -0.00000000 1 Pr Pr1 1 0.00000000 2.30033675 -0.00000000 1 Pr Pr2 1 0.00000000 0.00000000 3.22278413 1 Pr Pr3 1 -0.00000000 0.00000000 14.75079187 1 Sb Sb4 1 -0.00000000 0.00000000 11.46737209 1 Sb Sb5 1 0.00000000 -0.00000000 6.50620391 1 [/CIF]
Pr4Sb2
I4/mmm
139
tetragonal
4/mmm
7,046.222419
false
[CIF] data_Hf2TcPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01263015 _cell_length_b 3.01263015 _cell_length_c 8.32048147 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.53577878 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2TcPt _chemical_formula_sum 'Hf2 Tc1 Pt1' _cell_volume 74.24306058 _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 1.92566993 0.00000000 0.23303489 1 Hf Hf1 1 0.00000000 0.00000000 6.03936240 1 Pt Pt2 1 1.92566993 0.00000000 4.08394966 1 Tc Tc3 1 0.00000000 0.00000000 2.12437534 1 [/CIF]
Hf2PtTc
Cmm2
35
orthorhombic
mm2
14,559.764103
false
[CIF] data_LaSiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42482761 _cell_length_b 4.25213420 _cell_length_c 6.20378062 _cell_angle_alpha 90.00000000 _cell_angle_beta 107.38178001 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSiSb2 _chemical_formula_sum 'La1 Si1 Sb2' _cell_volume 111.39373656 _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 -0.92665043 0.00000000 2.96024365 1 Sb Sb1 1 1.38263528 2.12606710 1.47122973 1 Sb Sb2 1 1.18889147 2.12606710 4.44925758 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
LaSb2Si
P2/m
10
monoclinic
2/m
6,119.459891
false
[CIF] data_AgSn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13539271 _cell_length_b 5.13539271 _cell_length_c 3.46756704 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.24024034 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSn2Au _chemical_formula_sum 'Ag1 Sn2 Au1' _cell_volume 89.36871714 _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 Au Au1 1 3.22343326 0.00000000 0.00000000 1 Sn Sn2 1 1.61171663 -1.99885819 1.73378352 1 Sn Sn3 1 1.61171663 1.99885819 1.73378352 1 [/CIF]
AgAuSn2
Cmmm
65
orthorhombic
mmm
10,075.632683
false
[CIF] data_K2NiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63383238 _cell_length_b 5.63383238 _cell_length_c 5.05010849 _cell_angle_alpha 98.29511951 _cell_angle_beta 98.29511951 _cell_angle_gamma 28.94599220 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NiIr _chemical_formula_sum 'K2 Ni1 Ir1' _cell_volume 76.71233510 _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 5.07881176 -0.00000000 2.49686742 1 K K1 1 7.97686985 -0.00000000 1.23764000 1 K K2 1 2.18075367 -0.00000000 3.75609484 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
IrK2Ni
C2/m
12
monoclinic
2/m
7,123.952489
false
[CIF] data_Sr2PRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76969778 _cell_length_b 5.76969778 _cell_length_c 5.76969778 _cell_angle_alpha 134.82105021 _cell_angle_beta 134.82105021 _cell_angle_gamma 65.80837455 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2PRh _chemical_formula_sum 'Sr2 P1 Rh1' _cell_volume 95.17615197 _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 2.21628934 -0.00000000 2.42206191 1 Sr Sr2 1 0.00000000 -0.00000000 4.84412382 1 Sr Sr3 1 -0.00000000 2.21628934 2.42206191 1 [/CIF]
PRhSr2
I-4m2
119
tetragonal
-42m
5,393.206178
false
[CIF] data_KGaBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99723290 _cell_length_b 7.99723290 _cell_length_c 7.99723290 _cell_angle_alpha 147.70882153 _cell_angle_beta 147.70882153 _cell_angle_gamma 46.31539027 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGaBr2 _chemical_formula_sum 'K1 Ga1 Br2' _cell_volume 145.45628679 _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 2.22386285 -0.00000000 3.67643177 1 Br Br1 1 0.00000000 -0.00000000 7.35286353 1 Ga Ga2 1 0.00000000 2.22386285 3.67643176 1 K K3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Br2GaK
I-4m2
119
tetragonal
-42m
3,066.690735
false
[CIF] data_BaCuSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92273794 _cell_length_b 3.92273794 _cell_length_c 7.32243652 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuSb2 _chemical_formula_sum 'Ba1 Cu1 Sb2' _cell_volume 112.67672282 _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 1.96136897 1.96136897 3.71993710 1 Cu Cu1 1 0.00000000 0.00000000 6.05027418 1 Sb Sb2 1 1.96136897 1.96136897 7.13647768 1 Sb Sb3 1 0.00000000 0.00000000 1.39940241 1 [/CIF]
BaCuSb2
P4mm
99
tetragonal
4mm
6,549.142343
false
[CIF] data_Li2TePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89100168 _cell_length_b 4.89100168 _cell_length_c 4.89100168 _cell_angle_alpha 131.16227543 _cell_angle_beta 128.57638171 _cell_angle_gamma 73.63524430 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TePd _chemical_formula_sum 'Li2 Te1 Pd1' _cell_volume 67.19695647 _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 2.12193562 1.98787704 1 Li Li1 1 2.02196070 -0.00000000 1.92760015 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.00000000 0.00000000 3.91547719 1 [/CIF]
Li2PdTe
Immm
71
orthorhombic
mmm
6,126.352504
false
[CIF] data_CaIn2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53097315 _cell_length_b 3.53097315 _cell_length_c 7.39866949 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Ru _chemical_formula_sum 'Ca1 In2 Ru1' _cell_volume 92.24491950 _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 5.28491697 1 In In1 1 1.76548657 1.76548657 0.27982597 1 In In2 1 0.00000000 0.00000000 2.21020224 1 Ru Ru3 1 1.76548657 1.76548657 3.32305906 1 [/CIF]
CaIn2Ru
P4mm
99
tetragonal
4mm
6,674.660844
false
[CIF] data_Zr2CuOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66625693 _cell_length_b 4.66625693 _cell_length_c 3.24094341 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CuOs _chemical_formula_sum 'Zr2 Cu1 Os1' _cell_volume 70.56815187 _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 0.00000000 0.00000000 0.00000000 1 Os Os1 1 2.33312847 2.33312847 0.00000000 1 Zr Zr2 1 2.33312847 0.00000000 1.62047170 1 Zr Zr3 1 0.00000000 2.33312847 1.62047170 1 [/CIF]
CuOsZr2
P4/mmm
123
tetragonal
4/mmm
10,264.786232
false
[CIF] data_Na2TaNb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.66408279 _cell_length_b 4.85594706 _cell_length_c 6.94820108 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.63648958 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2TaNb _chemical_formula_sum 'Na2 Ta1 Nb1' _cell_volume 88.61808018 _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 0.02436323 0.00000000 0.02352728 1 Na Na1 1 1.02636582 2.42797353 1.68095958 1 Nb Nb2 1 1.95430072 0.00000000 3.79060358 1 Ta Ta3 1 0.57847735 2.42797353 4.78014863 1 [/CIF]
Na2NbTa
Pm
6
monoclinic
m
5,993.094369
false
[CIF] data_SrYSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16545026 _cell_length_b 5.16545026 _cell_length_c 5.16545026 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYSi2 _chemical_formula_sum 'Sr1 Y1 Si2' _cell_volume 97.45621833 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 5.47878737 5.47878737 5.47878737 1 Si Si1 1 1.82626246 1.82626246 1.82626246 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 3.65252491 3.65252491 3.65252491 1 [/CIF]
Si2SrY
Fm-3m
225
cubic
m-3m
3,964.879991
false
[CIF] data_SrMgRuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12294838 _cell_length_b 5.12294838 _cell_length_c 5.12294838 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgRuPb _chemical_formula_sum 'Sr1 Mg1 Ru1 Pb1' _cell_volume 95.07031700 _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 Pb Pb1 1 5.43370731 5.43370731 5.43370731 1 Ru Ru2 1 1.81123577 1.81123577 1.81123577 1 Sr Sr3 1 3.62247154 3.62247154 3.62247154 1 [/CIF]
MgPbRuSr
F-43m
216
cubic
-43m
7,339.306685
false
[CIF] data_Ba2TcTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33971347 _cell_length_b 7.33971347 _cell_length_c 7.33971347 _cell_angle_alpha 149.14695200 _cell_angle_beta 137.75616071 _cell_angle_gamma 53.21772421 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TcTe _chemical_formula_sum 'Ba2 Tc1 Te1' _cell_volume 135.54722948 _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 13.10348598 1 Ba Ba1 1 1.95238139 -0.00000000 3.68609112 1 Tc Tc2 1 -0.00000000 0.00000000 7.10391179 1 Te Te3 1 0.00000000 2.64489292 2.35582111 1 [/CIF]
Ba2TcTe
Imm2
44
orthorhombic
mm2
6,139.52859
false
[CIF] data_BeFe2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65097689 _cell_length_b 4.65097689 _cell_length_c 4.65097689 _cell_angle_alpha 137.61660306 _cell_angle_beta 137.61660306 _cell_angle_gamma 61.49069898 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeFe2Rh _chemical_formula_sum 'Be1 Fe2 Rh1' _cell_volume 45.19635671 _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 Fe Fe1 1 1.68127923 -0.00000000 1.99863618 1 Fe Fe2 1 -0.00000000 1.68127923 1.99863618 1 Rh Rh3 1 0.00000000 -0.00000000 3.99727236 1 [/CIF]
BeFe2Rh
I4/mmm
139
tetragonal
4/mmm
8,215.469533
false
[CIF] data_Ba2RhBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16602786 _cell_length_b 6.49080168 _cell_length_c 6.49080168 _cell_angle_alpha 37.84399394 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2RhBr _chemical_formula_sum 'Ba2 Rh1 Br1' _cell_volume 133.52961807 _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 2.58301393 -0.00000000 12.05447991 1 Ba Ba1 1 0.00000000 0.00000000 3.02741651 1 Br Br2 1 0.00000000 0.00000000 6.30457221 1 Rh Rh3 1 2.58301393 -0.00000000 9.31375536 1 [/CIF]
Ba2BrRh
Amm2
38
orthorhombic
mm2
5,688.905638
false
[CIF] data_CrFe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.44790588 _cell_length_b 2.44790588 _cell_length_c 8.00063989 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.88637734 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrFe _chemical_formula_sum 'Cr2 Fe2' _cell_volume 45.62463166 _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 1.44080592 -0.98948490 7.00559311 1 Cr Cr1 1 1.44080592 0.98948490 0.99504678 1 Fe Fe2 1 1.44080592 -0.98948490 2.99738341 1 Fe Fe3 1 1.44080592 0.98948490 5.00325648 1 [/CIF]
Cr2Fe2
Cmme
67
orthorhombic
mmm
7,849.898313
false
[CIF] data_SrFe4Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01317328 _cell_length_b 5.01317328 _cell_length_c 5.01317328 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFe4Si _chemical_formula_sum 'Sr1 Fe4 Si1' _cell_volume 89.08880844 _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 2.64816386 2.64816386 4.44153378 1 Fe Fe1 1 2.64816386 4.44153378 2.64816386 1 Fe Fe2 1 4.44153378 2.64816386 2.64816386 1 Fe Fe3 1 4.44153378 4.44153378 4.44153378 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 Sr Sr5 1 1.77242441 1.77242441 1.77242441 1 [/CIF]
Fe4SiSr
F-43m
216
cubic
-43m
6,320.263224
false
[CIF] data_TlGe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74406199 _cell_length_b 3.74406199 _cell_length_c 8.35976277 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlGe2Br _chemical_formula_sum 'Tl1 Ge2 Br1' _cell_volume 117.18715574 _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 6.21929684 1 Ge Ge1 1 1.87203099 1.87203099 1.17892334 1 Ge Ge2 1 0.00000000 0.00000000 0.72234445 1 Tl Tl3 1 1.87203099 1.87203099 4.41907953 1 [/CIF]
BrGe2Tl
P4mm
99
tetragonal
4mm
6,087.584845
false
[CIF] data_Ni2SbBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18772371 _cell_length_b 4.18772371 _cell_length_c 3.89922364 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SbBr _chemical_formula_sum 'Ni2 Sb1 Br1' _cell_volume 68.38080145 _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 0.00000000 1 Ni Ni1 1 0.00000000 2.09386186 1.94961182 1 Ni Ni2 1 2.09386186 0.00000000 1.94961182 1 Sb Sb3 1 2.09386186 2.09386186 0.00000000 1 [/CIF]
BrNi2Sb
P4/mmm
123
tetragonal
4/mmm
7,747.734838
false
[CIF] data_BaMnIrPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91503227 _cell_length_b 4.91503227 _cell_length_c 4.91503227 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnIrPt _chemical_formula_sum 'Ba1 Mn1 Ir1 Pt1' _cell_volume 83.95839421 _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 3.47545265 3.47545265 3.47545265 1 Ir Ir1 1 1.73772632 1.73772632 1.73772633 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Pt Pt3 1 5.21317897 5.21317897 5.21317898 1 [/CIF]
BaIrMnPt
F-43m
216
cubic
-43m
11,462.725895
false
[CIF] data_TaCr2In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22805100 _cell_length_b 5.22805100 _cell_length_c 5.22805100 _cell_angle_alpha 145.25532708 _cell_angle_beta 129.73621689 _cell_angle_gamma 62.55131804 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCr2In _chemical_formula_sum 'Ta1 Cr2 In1' _cell_volume 61.94827382 _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 8.74431269 1 Cr Cr1 1 -0.00000000 2.22037108 2.45388750 1 In In2 1 0.00000000 0.00000000 4.57856723 1 Ta Ta3 1 1.56099163 0.00000000 2.09646371 1 [/CIF]
Cr2InTa
Imm2
44
orthorhombic
mm2
10,716.410413
false
[CIF] data_ZrTaCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63300531 _cell_length_b 4.63300531 _cell_length_c 4.63300531 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTaCl2 _chemical_formula_sum 'Zr1 Ta1 Cl2' _cell_volume 70.31911483 _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 4.91404420 4.91404420 4.91404420 1 Cl Cl1 1 1.63801474 1.63801474 1.63801473 1 Ta Ta2 1 3.27602947 3.27602947 3.27602947 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cl2TaZr
Fm-3m
225
cubic
m-3m
8,101.555658
false
[CIF] data_TaIn2Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.98001955 _cell_length_b 4.53586962 _cell_length_c 6.11233713 _cell_angle_alpha 90.00000000 _cell_angle_beta 93.47383582 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaIn2Ag _chemical_formula_sum 'Ta1 In2 Ag1' _cell_volume 82.46853058 _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 In In1 1 2.73308122 2.26793481 1.59954658 1 In In2 1 -0.12342488 2.26793481 4.50155956 1 Ta Ta3 1 1.30482817 0.00000000 3.05055307 1 [/CIF]
AgIn2Ta
P2/m
10
monoclinic
2/m
10,439.253943
false
[CIF] data_BeCdInMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60113801 _cell_length_b 4.60113801 _cell_length_c 4.60113801 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeCdInMo _chemical_formula_sum 'Be1 Cd1 In1 Mo1' _cell_volume 68.87804043 _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 4.88024383 4.88024384 4.88024384 1 In In2 1 3.25349589 3.25349589 3.25349589 1 Mo Mo3 1 1.62674794 1.62674794 1.62674794 1 [/CIF]
BeCdInMo
F-43m
216
cubic
-43m
8,008.83761
false
[CIF] data_NaSrTlBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70414862 _cell_length_b 5.70414862 _cell_length_c 5.70414862 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrTlBi _chemical_formula_sum 'Na1 Sr1 Tl1 Bi1' _cell_volume 131.23736421 _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 2.01672108 2.01672108 2.01672109 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 4.03344217 4.03344217 4.03344217 1 Tl Tl3 1 6.05016325 6.05016326 6.05016325 1 [/CIF]
BiNaSrTl
F-43m
216
cubic
-43m
6,629.80715
false
[CIF] data_Ba2La _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98559353 _cell_length_b 6.98559353 _cell_length_c 6.98559353 _cell_angle_alpha 147.81108435 _cell_angle_beta 119.59099604 _cell_angle_gamma 70.11694431 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2La _chemical_formula_sum 'Ba2 La1' _cell_volume 155.66638885 _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 1.93655823 0.00000000 3.68579638 1 Ba Ba1 1 0.00000000 3.51436727 2.03237482 1 La La2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ba4La2
Immm
71
orthorhombic
mmm
4,411.560269
false
[CIF] data_Ca2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59857887 _cell_length_b 6.59857887 _cell_length_c 6.59857887 _cell_angle_alpha 60.27208090 _cell_angle_beta 60.27208090 _cell_angle_gamma 60.27208090 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Ni3 _chemical_formula_sum 'Ca4 Ni6' _cell_volume 204.41015116 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 -0.00000000 -0.00000000 14.53523880 1 Ca Ca1 1 0.00000000 -0.00000000 9.65951520 1 Ca Ca2 1 0.00000000 -0.00000000 6.47032080 1 Ca Ca3 1 0.00000000 0.00000000 1.59459720 1 Ni Ni4 1 -1.36592823 -0.00000000 4.03245900 1 Ni Ni5 1 0.68296412 -1.18292855 4.03245900 1 Ni Ni6 1 0.68296412 1.18292855 4.03245900 1 Ni Ni7 1 -0.68296412 -1.18292855 12.09737700 1 Ni Ni8 1 -0.68296412 1.18292855 12.09737700 1 Ni Ni9 1 1.36592823 0.00000000 12.09737700 1 [/CIF]
Ca4Ni6
R-3c
167
trigonal
-3m
4,163.102472
false
[CIF] data_MgSbMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28931291 _cell_length_b 5.28931291 _cell_length_c 5.28931291 _cell_angle_alpha 141.63770266 _cell_angle_beta 141.63770266 _cell_angle_gamma 55.37491659 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSbMo _chemical_formula_sum 'Mg1 Sb1 Mo1' _cell_volume 56.57995971 _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 9.33287627 1 Mo Mo1 1 0.00000000 -0.00000000 3.03698687 1 Sb Sb2 1 0.00000000 -0.00000000 6.36478494 1 [/CIF]
MgMoSb
I4mm
107
tetragonal
4mm
7,103.079777
false
[CIF] data_TaAuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14851679 _cell_length_b 5.14851679 _cell_length_c 5.14851679 _cell_angle_alpha 129.57516117 _cell_angle_beta 129.57516117 _cell_angle_gamma 74.08685874 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAuBr2 _chemical_formula_sum 'Ta1 Au1 Br2' _cell_volume 79.06345957 _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 4.10943857 1 Br Br1 1 0.00000000 2.19314156 2.05471929 1 Br Br2 1 2.19314156 -0.00000000 2.05471929 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AuBr2Ta
I4/mmm
139
tetragonal
4/mmm
11,293.575293
false
[CIF] data_ZrGeOs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77143717 _cell_length_b 6.77143717 _cell_length_c 3.83006452 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGeOs _chemical_formula_sum 'Zr3 Ge3 Os3' _cell_volume 152.08921820 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 1.40003318 2.42492860 0.00000000 1 Zr Zr1 1 3.97137080 0.00000000 0.00000000 1 Zr Zr2 1 -1.98568540 3.43930800 0.00000000 1 Ge Ge3 1 3.38571858 1.95474554 1.91503226 1 Ge Ge4 1 0.00000000 3.90949107 1.91503226 1 Ge Ge5 1 0.00000000 0.00000000 0.00000000 1 Os Os6 1 2.55860814 4.43163929 1.91503226 1 Os Os7 1 1.65422090 0.00000000 1.91503226 1 Os Os8 1 -0.82711045 1.43259732 1.91503226 1 [/CIF]
Ge3Os3Zr3
P-62m
189
hexagonal
-6m2
11,598.785176
false
[CIF] data_PbCN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36854711 _cell_length_b 4.36854711 _cell_length_c 4.36854711 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbCN3 _chemical_formula_sum 'Pb1 C1 N3' _cell_volume 83.37024359 _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 Pb Pb0 1 2.18427355 2.18427355 2.18427355 1 C C1 1 0.00000000 0.00000000 0.00000000 1 N N2 1 2.18427355 0.00000000 2.18427355 1 N N3 1 2.18427355 2.18427355 0.00000000 1 N N4 1 0.00000000 2.18427355 2.18427355 1 [/CIF]
CN3Pb
Pm-3m
221
cubic
m-3m
5,203.102812
false
[CIF] data_KLiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.73629993 _cell_length_b 4.13561907 _cell_length_c 7.13085408 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiPt2 _chemical_formula_sum 'K1 Li1 Pt2' _cell_volume 80.69484247 _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 3.56542704 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Pt Pt2 1 1.36814996 2.06780953 1.30323011 1 Pt Pt3 1 1.36814996 2.06780953 5.82762397 1 [/CIF]
KLiPt2
Pmmm
47
orthorhombic
mmm
8,976.277054
false
[CIF] data_KFeHgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12960018 _cell_length_b 5.12960018 _cell_length_c 5.12960018 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFeHgPb _chemical_formula_sum 'K1 Fe1 Hg1 Pb1' _cell_volume 95.44112484 _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 3.62717507 3.62717507 3.62717507 1 Hg Hg1 1 1.81358753 1.81358754 1.81358754 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 5.44076261 5.44076260 5.44076261 1 [/CIF]
FeHgKPb
F-43m
216
cubic
-43m
8,746.84038
false
[CIF] data_Sb3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20361791 _cell_length_b 6.20361791 _cell_length_c 6.20361791 _cell_angle_alpha 149.33120489 _cell_angle_beta 80.00333057 _cell_angle_gamma 108.26791451 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb3Br _chemical_formula_sum 'Sb3 Br1' _cell_volume 113.34520782 _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 0.29135095 1 Sb Sb1 1 0.00000000 4.75213113 0.30089838 1 Sb Sb2 1 1.64055963 2.61891952 -1.50767504 1 Sb Sb3 1 0.00000000 2.13321161 2.12697612 1 [/CIF]
BrSb3
Imm2
44
orthorhombic
mm2
6,522.070391
false
[CIF] data_KNa2Li _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81890898 _cell_length_b 5.81890898 _cell_length_c 5.81890898 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa2Li _chemical_formula_sum 'K1 Na2 Li1' _cell_volume 139.31879017 _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 4.11459000 4.11459000 4.11459000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 2.05729500 2.05729500 2.05729500 1 Na Na3 1 6.17188500 6.17188500 6.17188500 1 [/CIF]
KLiNa2
Fm-3m
225
cubic
m-3m
1,096.771484
false
[CIF] data_Lu2ScPa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35661238 _cell_length_b 5.35661238 _cell_length_c 5.35661238 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2ScPa _chemical_formula_sum 'Lu2 Sc1 Pa1' _cell_volume 108.68151037 _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 Lu Lu0 1 1.89384847 1.89384847 1.89384847 1 Lu Lu1 1 5.68154541 5.68154541 5.68154541 1 Pa Pa2 1 3.78769694 3.78769694 3.78769694 1 Sc Sc3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Lu2PaSc
Fm-3m
225
cubic
m-3m
9,563.481062
false
[CIF] data_TaAl2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50231401 _cell_length_b 4.50231401 _cell_length_c 4.50231401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAl2Si _chemical_formula_sum 'Ta1 Al2 Si1' _cell_volume 64.53455903 _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 4.77542516 4.77542516 4.77542516 1 Al Al1 1 1.59180839 1.59180839 1.59180839 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 3.18361677 3.18361677 3.18361677 1 [/CIF]
Al2SiTa
Fm-3m
225
cubic
m-3m
6,767.163178
false
[CIF] data_Tc2PbBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.38246461 _cell_length_b 10.38246461 _cell_length_c 10.38246461 _cell_angle_alpha 17.12385700 _cell_angle_beta 17.12385700 _cell_angle_gamma 17.12385700 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tc2PbBr _chemical_formula_sum 'Tc2 Pb1 Br1' _cell_volume 84.65269018 _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 16.09717087 1 Pb Pb1 1 -0.00000000 -0.00000000 22.50813786 1 Tc Tc2 1 -0.00000000 -0.00000000 30.23310515 1 Tc Tc3 1 0.00000000 0.00000000 7.87081793 1 [/CIF]
BrPbTc2
R3m
160
trigonal
3m
9,512.073682
false
[CIF] data_Na2GaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25105717 _cell_length_b 5.25105717 _cell_length_c 5.25105717 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2GaPb _chemical_formula_sum 'Na2 Ga1 Pb1' _cell_volume 102.38238468 _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 3.71305813 3.71305813 3.71305813 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 5.56958720 5.56958720 5.56958720 1 Pb Pb3 1 1.85652907 1.85652907 1.85652907 1 [/CIF]
GaNa2Pb
F-43m
216
cubic
-43m
5,237.153654
false
[CIF] data_PPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99206452 _cell_length_b 4.99206452 _cell_length_c 4.99206452 _cell_angle_alpha 143.81935408 _cell_angle_beta 69.06310093 _cell_angle_gamma 123.37934848 _symmetry_Int_Tables_number 1 _chemical_formula_structural PPd3 _chemical_formula_sum 'P1 Pd3' _cell_volume 60.36957556 _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 0.08733151 1 Pd Pd1 1 1.55011534 0.00000000 1.85809509 1 Pd Pd2 1 1.55011534 1.64955387 -0.57813481 1 Pd Pd3 1 -0.00000000 2.46297960 1.78933621 1 [/CIF]
PPd3
Imm2
44
orthorhombic
mm2
9,633.608301
false
[CIF] data_KLaScMn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26606071 _cell_length_b 5.26606071 _cell_length_c 5.26606071 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaScMn _chemical_formula_sum 'K1 La1 Sc1 Mn1' _cell_volume 103.26248868 _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 0.00000000 1 La La1 1 3.72366724 3.72366724 3.72366724 1 Mn Mn2 1 1.86183362 1.86183362 1.86183362 1 Sc Sc3 1 5.58550086 5.58550086 5.58550086 1 [/CIF]
KLaMnSc
F-43m
216
cubic
-43m
4,468.806031
false
[CIF] data_SrLaZrBe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32215005 _cell_length_b 5.32215005 _cell_length_c 5.32215005 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaZrBe _chemical_formula_sum 'Sr1 La1 Zr1 Be1' _cell_volume 106.59733468 _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 La La1 1 3.76332839 3.76332839 3.76332839 1 Sr Sr2 1 1.88166419 1.88166420 1.88166420 1 Zr Zr3 1 5.64499259 5.64499259 5.64499259 1 [/CIF]
BeLaSrZr
F-43m
216
cubic
-43m
5,090.188139
false
[CIF] data_BaFeSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77092831 _cell_length_b 4.77092831 _cell_length_c 4.77092831 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeSi _chemical_formula_sum 'Ba1 Fe1 Si1' _cell_volume 76.78805620 _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 3.37355576 3.37355576 3.37355576 1 Fe Fe1 1 1.68677788 1.68677788 1.68677788 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BaFeSi
F-43m
216
cubic
-43m
4,784.685805
false
[CIF] data_PdRuSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69614340 _cell_length_b 5.69614340 _cell_length_c 5.69614340 _cell_angle_alpha 149.37977368 _cell_angle_beta 149.37977368 _cell_angle_gamma 43.85259665 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdRuSe _chemical_formula_sum 'Pd1 Ru1 Se1' _cell_volume 47.81280063 _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 10.53705967 1 Ru Ru1 1 0.00000000 0.00000000 3.33584762 1 Se Se2 1 -0.00000000 0.00000000 7.26354323 1 [/CIF]
PdRuSe
I4mm
107
tetragonal
4mm
9,948.411501
false
[CIF] data_VTc2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.68244141 _cell_length_b 2.68244141 _cell_length_c 8.52941747 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.77888393 _symmetry_Int_Tables_number 1 _chemical_formula_structural VTc2Ru _chemical_formula_sum 'V1 Tc2 Ru1' _cell_volume 56.99268582 _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 1.50429054 -0.00000000 2.24099450 1 Tc Tc1 1 0.00000000 0.00000000 8.52015503 1 Tc Tc2 1 1.50429054 -0.00000000 6.30173825 1 V V3 1 0.00000000 0.00000000 4.26065590 1 [/CIF]
RuTc2V
Cmm2
35
orthorhombic
mm2
10,192.470209
false
[CIF] data_Zr2GeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77021073 _cell_length_b 5.77021073 _cell_length_c 5.77021073 _cell_angle_alpha 137.70262659 _cell_angle_beta 137.70262659 _cell_angle_gamma 61.35874625 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2GeTe _chemical_formula_sum 'Zr2 Ge1 Te1' _cell_volume 86.03185921 _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 Te Te1 1 2.08183115 -0.00000000 2.48129452 1 Zr Zr2 1 0.00000000 -0.00000000 4.96258904 1 Zr Zr3 1 -0.00000000 2.08183115 2.48129452 1 [/CIF]
GeTeZr2
I-4m2
119
tetragonal
-42m
7,386.430796
false
[CIF] data_MnVCr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71716188 _cell_length_b 4.71716188 _cell_length_c 4.71716188 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVCr4 _chemical_formula_sum 'Mn1 V1 Cr4' _cell_volume 74.22109234 _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 2.49844748 4.17262682 2.49844748 1 Cr Cr1 1 4.17262682 2.49844748 2.49844748 1 Cr Cr2 1 4.17262682 4.17262682 4.17262682 1 Cr Cr3 1 2.49844748 2.49844748 4.17262682 1 Mn Mn4 1 1.66776857 1.66776857 1.66776857 1 V V5 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Cr4MnV
F-43m
216
cubic
-43m
7,022.038154
false
[CIF] data_Ru2PbW _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.88366591 _cell_length_b 2.88366591 _cell_length_c 7.88665871 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ru2PbW _chemical_formula_sum 'Ru2 Pb1 W1' _cell_volume 65.58173985 _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 Pb Pb0 1 0.00000000 0.00000000 3.94332935 1 Ru Ru1 1 1.44183295 1.44183295 5.94022732 1 Ru Ru2 1 1.44183295 1.44183295 1.94643139 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
PbRu2W
P4/mmm
123
tetragonal
4/mmm
15,019.402745
false
[CIF] data_Ta2AlSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50965036 _cell_length_b 4.50965036 _cell_length_c 4.50965036 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2AlSi _chemical_formula_sum 'Ta2 Al1 Si1' _cell_volume 64.85054303 _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 Si Si1 1 4.78320653 4.78320653 4.78320653 1 Ta Ta2 1 3.18880435 3.18880435 3.18880435 1 Ta Ta3 1 1.59440218 1.59440218 1.59440218 1 [/CIF]
AlSiTa2
F-43m
216
cubic
-43m
10,676.595507
false
[CIF] data_NbSbPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99493349 _cell_length_b 3.99493349 _cell_length_c 4.39919892 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbPt2 _chemical_formula_sum 'Nb1 Sb1 Pt2' _cell_volume 70.20898696 _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 0.00000000 0.00000000 0.00000000 1 Pt Pt1 1 0.00000000 1.99746674 2.19959946 1 Pt Pt2 1 1.99746674 0.00000000 2.19959946 1 Sb Sb3 1 1.99746674 1.99746674 0.00000000 1 [/CIF]
NbPt2Sb
P4/mmm
123
tetragonal
4/mmm
14,305.164627
false
[CIF] data_BaTlHg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64590824 _cell_length_b 5.64590824 _cell_length_c 5.64590824 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTlHg2 _chemical_formula_sum 'Ba1 Tl1 Hg2' _cell_volume 127.25839686 _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 0.00000000 1 Tl Tl1 1 3.99226000 3.99226000 3.99226000 1 Hg Hg2 1 5.98839000 5.98839000 5.98839000 1 Hg Hg3 1 1.99613000 1.99613000 1.99613000 1 [/CIF]
BaHg2Tl
Fm-3m
225
cubic
m-3m
9,693.650052
false
[CIF] data_YGaMo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50100239 _cell_length_b 5.50100239 _cell_length_c 5.50100239 _cell_angle_alpha 142.94869269 _cell_angle_beta 131.61524867 _cell_angle_gamma 62.46945107 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGaMo2 _chemical_formula_sum 'Y1 Ga1 Mo2' _cell_volume 74.13238090 _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 Mo Mo1 1 -0.00000000 2.25431988 2.41268878 1 Mo Mo2 1 1.74782924 -0.00000000 2.29094408 1 Y Y3 1 -0.00000000 -0.00000000 4.70363286 1 [/CIF]
GaMo2Y
Immm
71
orthorhombic
mmm
7,852.170039
false
[CIF] data_BaBeV2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.18248021 _cell_length_b 3.18248021 _cell_length_c 7.66430546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBeV2 _chemical_formula_sum 'Ba1 Be1 V2' _cell_volume 77.62546723 _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 1.59124010 1.59124010 3.96906037 1 Be Be1 1 0.00000000 0.00000000 6.47906369 1 V V2 1 1.59124010 1.59124010 7.61332587 1 V V3 1 0.00000000 0.00000000 1.09931379 1 [/CIF]
BaBeV2
P4mm
99
tetragonal
4mm
5,309.891619
false
[CIF] data_In2HgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41332234 _cell_length_b 3.41332234 _cell_length_c 9.56032270 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2HgPb _chemical_formula_sum 'In2 Hg1 Pb1' _cell_volume 111.38511514 _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 In In1 1 1.70666117 1.70666117 2.27680127 1 In In2 1 1.70666117 1.70666117 7.28352143 1 Pb Pb3 1 0.00000000 0.00000000 4.78016135 1 [/CIF]
HgIn2Pb
P4/mmm
123
tetragonal
4/mmm
9,502.80272
false
[CIF] data_Zr2TcSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79101041 _cell_length_b 4.79101041 _cell_length_c 4.79101041 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2TcSb _chemical_formula_sum 'Zr2 Tc1 Sb1' _cell_volume 77.76180732 _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 5.08163393 5.08163393 5.08163393 1 Tc Tc1 1 3.38775595 3.38775595 3.38775595 1 Zr Zr2 1 1.69387798 1.69387798 1.69387797 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
SbTcZr2
F-43m
216
cubic
-43m
8,608.170263
false
[CIF] data_TaAl2Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.78475766 _cell_length_b 4.09249607 _cell_length_c 5.51485160 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAl2Re _chemical_formula_sum 'Ta1 Al2 Re1' _cell_volume 62.85061168 _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 1.39237883 2.04624804 1.43862889 1 Al Al1 1 1.39237883 2.04624804 4.07622271 1 Re Re2 1 0.00000000 0.00000000 2.75742580 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Al2ReTa
Pmmm
47
orthorhombic
mmm
11,126.110008
false
[CIF] data_BeSnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24631872 _cell_length_b 4.24631872 _cell_length_c 4.24631872 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeSnPd _chemical_formula_sum 'Be1 Sn1 Pd1' _cell_volume 54.14056283 _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 Pd Pd1 1 1.50130038 1.50130038 1.50130038 1 Sn Sn2 1 3.00260076 3.00260076 3.00260076 1 [/CIF]
BePdSn
F-43m
216
cubic
-43m
7,181.348328
false
[CIF] data_La2ZrTi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33727899 _cell_length_b 6.33727899 _cell_length_c 6.33727899 _cell_angle_alpha 145.46752909 _cell_angle_beta 129.67486385 _cell_angle_gamma 62.46856004 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ZrTi _chemical_formula_sum 'La2 Zr1 Ti1' _cell_volume 109.85627999 _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 10.79017120 1 La La1 1 1.88098159 0.00000000 2.85948722 1 Ti Ti2 1 -0.00000000 0.00000000 5.63937024 1 Zr Zr3 1 0.00000000 2.69453541 2.38583881 1 [/CIF]
La2TiZr
Imm2
44
orthorhombic
mm2
6,301.705814
false
[CIF] data_ReAg2W _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.67669544 _cell_length_b 2.67669544 _cell_length_c 9.09756625 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReAg2W _chemical_formula_sum 'Re1 Ag2 W1' _cell_volume 65.18131907 _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 1.33834772 1.33834772 2.29373372 1 Ag Ag1 1 1.33834772 1.33834772 6.80383253 1 Re Re2 1 0.00000000 0.00000000 4.54878312 1 W W3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
Ag2ReW
P4/mmm
123
tetragonal
4/mmm
14,923.236199
false
[CIF] data_VReAgIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39235535 _cell_length_b 4.39235535 _cell_length_c 4.39235535 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VReAgIr _chemical_formula_sum 'V1 Re1 Ag1 Ir1' _cell_volume 59.92077270 _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 3.10586425 3.10586425 3.10586425 1 Ir Ir1 1 1.55293212 1.55293212 1.55293212 1 Re Re2 1 4.65879637 4.65879637 4.65879638 1 V V3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
AgIrReV
F-43m
216
cubic
-43m
14,887.951315
false
[CIF] data_Cd2NiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51273892 _cell_length_b 4.51273892 _cell_length_c 4.51273892 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2NiRu _chemical_formula_sum 'Cd2 Ni1 Ru1' _cell_volume 64.98387832 _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 4.78648244 4.78648244 4.78648244 1 Cd Cd1 1 1.59549415 1.59549415 1.59549415 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 3.19098829 3.19098829 3.19098829 1 [/CIF]
Cd2NiRu
Fm-3m
225
cubic
m-3m
9,827.346376
false
[CIF] data_BiTe2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51541888 _cell_length_b 4.51541888 _cell_length_c 6.62597592 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiTe2Pb _chemical_formula_sum 'Bi1 Te2 Pb1' _cell_volume 135.09707380 _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 2.25770944 2.25770944 2.60339490 1 Pb Pb1 1 0.00000000 0.00000000 5.66098389 1 Te Te2 1 2.25770944 2.25770944 5.92954795 1 Te Te3 1 0.00000000 0.00000000 2.37101305 1 [/CIF]
BiPbTe2
P4mm
99
tetragonal
4mm
8,252.239308
false
[CIF] data_LiHfBeBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84414243 _cell_length_b 4.84414243 _cell_length_c 4.84414243 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiHfBeBi _chemical_formula_sum 'Li1 Hf1 Be1 Bi1' _cell_volume 80.37772572 _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 5.13798894 5.13798894 5.13798894 1 Bi Bi1 1 3.42532596 3.42532596 3.42532596 1 Hf Hf2 1 1.71266298 1.71266298 1.71266298 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 [/CIF]
BeBiHfLi
F-43m
216
cubic
-43m
8,334.406234
false
[CIF] data_MgSb4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06550706 _cell_length_b 6.06550706 _cell_length_c 6.06550706 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSb4Os _chemical_formula_sum 'Mg1 Sb4 Os1' _cell_volume 157.79249339 _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 2.14448059 2.14448059 2.14448059 1 Sb Sb2 1 3.21945449 3.21945449 5.35846785 1 Sb Sb3 1 3.21945449 5.35846785 3.21945449 1 Sb Sb4 1 5.35846785 3.21945449 3.21945449 1 Sb Sb5 1 5.35846785 5.35846785 5.35846785 1 [/CIF]
MgOsSb4
F-43m
216
cubic
-43m
7,383.067918
false
[CIF] data_AlTc _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99145782 _cell_length_b 4.99145782 _cell_length_c 6.26183795 _cell_angle_alpha 108.19662178 _cell_angle_beta 108.19662178 _cell_angle_gamma 35.82905597 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTc _chemical_formula_sum 'Al3 Tc3' _cell_volume 86.26596791 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 1.74309170 0.00000000 3.60752635 1 Al Al1 1 5.44948896 0.00000000 1.54407806 1 Al Al2 1 4.41811528 0.00000000 4.65041666 1 Tc Tc3 1 7.21179858 0.00000000 5.57683824 1 Tc Tc4 1 8.42240384 0.00000000 2.62907344 1 Tc Tc5 1 2.65983847 0.00000000 0.72291309 1 [/CIF]
Al3Tc3
Cm
8
monoclinic
m
7,269.663102
false
[CIF] data_ReMo2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.91714035 _cell_length_b 2.91714035 _cell_length_c 6.82138669 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReMo2P _chemical_formula_sum 'Re1 Mo2 P1' _cell_volume 58.04800767 _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 1.45857017 1.45857017 5.28294905 1 Mo Mo1 1 1.45857017 1.45857017 1.53843764 1 P P2 1 0.00000000 0.00000000 0.00000000 1 Re Re3 1 0.00000000 0.00000000 3.41069334 1 [/CIF]
Mo2PRe
P4/mmm
123
tetragonal
4/mmm
11,702.861558
false
[CIF] data_Na2AlB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81393545 _cell_length_b 2.81393545 _cell_length_c 9.28440376 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.57285871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2AlB _chemical_formula_sum 'Na2 Al1 B1' _cell_volume 73.16859670 _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 4.64220188 1 B B1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 1.89067206 0.00000000 1.93133164 1 Na Na3 1 1.89067206 0.00000000 7.35307212 1 [/CIF]
AlBNa2
Cmmm
65
orthorhombic
mmm
1,901.181833
false
[CIF] data_Ba8Nb7O24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93495852 _cell_length_b 5.93495852 _cell_length_c 19.23357300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba8Nb7O24 _chemical_formula_sum 'Ba8 Nb7 O24' _cell_volume 586.71336045 _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 -0.00000003 3.42654992 2.54285145 1 Ba Ba1 1 -0.00000003 3.42654992 14.52623294 1 Ba Ba2 1 0.00000000 0.00000000 18.95739813 1 Ba Ba3 1 -0.00000003 3.42654992 7.03914151 1 Ba Ba4 1 0.00000000 0.00000000 9.69972167 1 Ba Ba5 1 2.96747923 1.71327497 4.79208318 1 Ba Ba6 1 2.96747923 1.71327497 16.43653065 1 Ba Ba7 1 2.96747923 1.71327497 12.16486948 1 Nb Nb8 1 -0.00000003 3.42654992 10.83613733 1 Nb Nb9 1 0.00000000 0.00000000 3.51408919 1 Nb Nb10 1 0.00000000 0.00000000 6.11944975 1 Nb Nb11 1 0.00000000 0.00000000 13.41247443 1 Nb Nb12 1 -0.00000003 3.42654992 17.95763700 1 Nb Nb13 1 2.96747923 1.71327497 1.14380135 1 Nb Nb14 1 2.96747923 1.71327497 8.44205756 1 O O15 1 -1.53257250 4.31138104 4.81633672 1 O O16 1 4.42950285 2.55737470 0.14619439 1 O O17 1 -1.47772013 2.57338782 9.59387931 1 O O18 1 -1.45400849 4.26602209 11.93512446 1 O O19 1 -1.39628508 4.23269547 16.98839956 1 O O20 1 -0.00000003 1.74760557 11.93512446 1 O O21 1 -0.00000003 1.81425882 16.98839956 1 O O22 1 -0.00000003 1.65688766 4.81633672 1 O O23 1 1.45637796 0.84084024 14.25744376 1 O O24 1 1.45400843 4.26602209 11.93512446 1 O O25 1 1.39628502 4.23269547 16.98839956 1 O O26 1 1.50545561 2.55737470 0.14619439 1 O O27 1 1.47772007 2.57338782 9.59387931 1 O O28 1 1.51185795 0.87287163 2.44212523 1 O O29 1 1.50724204 0.87020663 7.24847972 1 O O30 1 1.53257244 4.31138104 4.81633672 1 O O31 1 2.96747923 3.39941164 7.24847972 1 O O32 1 2.96747923 0.02507551 0.14619439 1 O O33 1 -0.00000003 5.13287411 9.59387931 1 O O34 1 2.96747923 3.39408164 2.44212523 1 O O35 1 2.96747923 3.45814442 14.25744376 1 O O36 1 4.42310051 0.87287163 2.44212523 1 O O37 1 4.42771643 0.87020663 7.24847972 1 O O38 1 4.47858050 0.84084024 14.25744376 1 [/CIF]
Ba8Nb7O24
P3m1
156
trigonal
3m
6,036.74816
false
[CIF] data_Sn2MoAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.28038354 _cell_length_b 3.28038354 _cell_length_c 7.86881413 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2MoAs _chemical_formula_sum 'Sn2 Mo1 As1' _cell_volume 84.67564921 _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 4.38168659 1 Mo Mo1 1 1.64019177 1.64019177 5.57589788 1 Sn Sn2 1 0.00000000 0.00000000 7.50249376 1 Sn Sn3 1 1.64019177 1.64019177 2.21195709 1 [/CIF]
AsMoSn2
P4mm
99
tetragonal
4mm
8,007.037123
false