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agm2000081869
BeNNa
data_[Na1Be1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.0350] _cell_length_b [4.6874] _cell_length_c [15.2137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NaBeN] _chemical_formula_sum '[Na1 Be1 N1]' _cell_volume [216.4343] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5083 1 Be Be1 1 0.0000 0.0000 0.4942 1 N N2 1 0.5000 0.0000 0.4975 1 ]
agm005128102
Bi2ErHo
data_[Ho3Er3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.4182] _cell_length_b [4.4182] _cell_length_c [22.6219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [HoErBi2] _chemical_formula_sum '[Ho3 Er3 Bi6]' _cell_volume [382.4239] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 3 0.0000 0.0000 0.4983 1 Er Er1 3 0.0000 0.0000 0.6686 1 Bi Bi2 3 0.0000 0.0000 0.0814 1 Bi Bi3 3 0.0000 0.0000 0.2518 1 ]
agm004259476
CrReTe2
data_[Cr2Re2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.2525] _cell_length_b [4.1406] _cell_length_c [12.5698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CrReTe2] _chemical_formula_sum '[Cr2 Re2 Te4]' _cell_volume [169.2843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.5629 1 Re Re1 2 0.0000 0.5000 0.2748 1 Te Te2 2 0.0000 0.0000 0.9504 1 Te Te3 2 0.0000 0.5000 0.7118 1 ]
agm005115182
PdTe2Tm
data_[Tm3Te6Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.1720] _cell_length_b [4.1720] _cell_length_c [20.7074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TmTe2Pd] _chemical_formula_sum '[Tm3 Te6 Pd3]' _cell_volume [312.1359] _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 [ Tm Tm0 3 0.0000 0.0000 0.4975 1 Te Te1 3 0.0000 0.0000 0.7410 1 Te Te2 3 0.0000 0.0000 0.9249 1 Pd Pd3 3 0.0000 0.0000 0.3365 1 ]
agm005815743
Au3NiZn
data_[Zn4Ni4Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1574] _cell_length_b [18.4768] _cell_length_c [4.1310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ZnNiAu3] _chemical_formula_sum '[Zn4 Ni4 Au12]' _cell_volume [317.3213] _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 [ Zn Zn0 4 0.0000 0.3465 0.7500 1 Ni Ni1 4 0.0000 0.1539 0.7500 1 Au Au2 4 0.0000 0.0577 0.2500 1 Au Au3 4 0.0000 0.2497 0.2500 1 Au Au4 4 0.0000 0.4406 0.2500 1 ]
agm005867332
RuTmY3
data_[Y12Tm4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.9542] _cell_length_b [3.9107] _cell_length_c [12.8780] _cell_angle_alpha [90.0000] _cell_angle_beta [113.3288] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Y3TmRu] _chemical_formula_sum '[Y12 Tm4 Ru4]' _cell_volume [552.8122] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0115 0.0000 0.9029 1 Y Y1 2 0.0465 0.5000 0.1454 1 Y Y2 2 0.0766 0.5000 0.5199 1 Y Y3 2 0.2153 0.0000 0.3824 1 Y Y4 2 0.2381 0.0000 0.7624 1 Y Y5 2 0.4032 0.5000 0.6203 1 Tm Tm6 2 0.2676 0.5000 0.0062 1 Tm Tm7 2 0.3873 0.5000 0.2842 1 Ru Ru8 2 0.0747 0.5000 0.7717 1 Ru Ru9 2 0.2185 0.0000 0.1464 1 ]
agm002985036
BaI2K2
data_[K4Ba2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.5735] _cell_length_b [9.5735] _cell_length_c [5.2647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2BaI2] _chemical_formula_sum '[K4 Ba2 I4]' _cell_volume [482.5192] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.1566 0.6566 0.5000 1 Ba Ba1 2 0.0000 0.0000 0.0000 1 I I2 4 0.1560 0.3440 0.0000 1 ]
oqmd-3494669
AsLuMn
data_[Lu4Mn4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5794] _cell_length_b [6.5794] _cell_length_c [6.5794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuMnAs] _chemical_formula_sum '[Lu4 Mn4 As4]' _cell_volume [284.8147] _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 [ Lu Lu0 4 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.5000 1 As As2 4 0.0000 0.0000 0.0000 1 ]
agm003670472
Cd7Ga4Sn
data_[Cd7Ga4Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.7921] _cell_length_b [4.7921] _cell_length_c [13.8279] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Cd7Ga4Sn] _chemical_formula_sum '[Cd7 Ga4 Sn1]' _cell_volume [275.0000] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.2512 1 Cd Cd1 2 0.3333 0.6667 0.1505 1 Cd Cd2 2 0.3333 0.6667 0.4000 1 Cd Cd3 1 0.0000 0.0000 0.0000 1 Ga Ga4 2 0.3333 0.6667 0.6869 1 Ga Ga5 2 0.3333 0.6667 0.9192 1 Sn Sn6 1 0.0000 0.0000 0.5000 1 ]
agm003623515
ErTb2Tc
data_[Tb8Er4Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.8979] _cell_length_b [11.8806] _cell_length_c [9.1809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb2ErTc] _chemical_formula_sum '[Tb8 Er4 Tc4]' _cell_volume [425.1556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.3571 0.5661 1 Er Er1 4 0.0000 0.0734 0.7500 1 Tc Tc2 4 0.0000 0.2611 0.2500 1 ]
agm004082204
La2ReSr
data_[Sr2La4Re2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.8825] _cell_length_b [4.8825] _cell_length_c [9.3080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [SrLa2Re] _chemical_formula_sum '[Sr2 La4 Re2]' _cell_volume [221.8908] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.2500 1 La La1 2 0.0000 0.0000 0.0000 1 La La2 2 0.0000 0.5000 0.7500 1 Re Re3 2 0.0000 0.0000 0.5000 1 ]
agm004046314
BrCuLa
data_[La2Cu2Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.8296] _cell_length_b [3.8296] _cell_length_c [10.2755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaCuBr] _chemical_formula_sum '[La2 Cu2 Br2]' _cell_volume [150.6979] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.6789 1 Cu Cu1 2 0.0000 0.0000 0.3206 1 Br Br2 2 0.0000 0.0000 0.0005 1 ]
agm002882175
AgMnS2
data_[Mn4Ag4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.5132] _cell_length_b [5.5132] _cell_length_c [10.2419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [MnAgS2] _chemical_formula_sum '[Mn4 Ag4 S8]' _cell_volume [311.3045] _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 [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 S S2 8 0.1865 0.2500 0.6250 1 ]
agm004469876
BBr6Cs2Os
data_[Cs8B4Os4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6666] _cell_length_b [10.6666] _cell_length_c [10.6666] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2BOsBr6] _chemical_formula_sum '[Cs8 B4 Os4 Br24]' _cell_volume [1213.5969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 B B1 4 0.0000 0.0000 0.5000 1 Os Os2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2383 1 ]
agm003718161
Hg3PdPm
data_[Pm4Hg12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [5.5553] _cell_length_b [5.5553] _cell_length_c [18.6085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PmHg3Pd] _chemical_formula_sum '[Pm4 Hg12 Pd4]' _cell_volume [574.2755] _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 [ Pm Pm0 4 0.0000 0.5000 0.5619 1 Hg Hg1 8 0.0000 0.2532 0.3749 1 Hg Hg2 4 0.0000 0.0000 0.1915 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 Pd Pd4 2 0.0000 0.5000 0.2500 1 ]
agm002422989
BePd3Si
data_[Be1Si1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1955] _cell_length_b [4.1955] _cell_length_c [4.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BeSiPd3] _chemical_formula_sum '[Be1 Si1 Pd3]' _cell_volume [73.8479] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.0000 0.5000 1 ]
agm005530229
Hg2Pm3
data_[Pm6Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7783] _cell_length_b [3.7783] _cell_length_c [20.3887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm3Hg2] _chemical_formula_sum '[Pm6 Hg4]' _cell_volume [291.0610] _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 [ Pm Pm0 2 0.0000 0.0000 0.1224 1 Pm Pm1 2 0.0000 0.0000 0.3121 1 Pm Pm2 1 0.0000 0.0000 0.5000 1 Pm Pm3 1 0.5000 0.5000 0.0000 1 Hg Hg4 2 0.5000 0.5000 0.2147 1 Hg Hg5 2 0.5000 0.5000 0.4054 1 ]
agm001517974
HgNbPRb2
data_[Rb2Nb1Hg1P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.8052] _cell_length_b [6.8052] _cell_length_c [5.5978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Rb2NbHgP] _chemical_formula_sum '[Rb2 Nb1 Hg1 P1]' _cell_volume [259.2332] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.5000 0.0000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Hg Hg2 1 0.0000 0.0000 0.5000 1 P P3 1 0.5000 0.5000 0.5000 1 ]
agm2000061420
Se2SrZn
data_[Sr1Zn1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4616] _cell_length_b [19.1085] _cell_length_c [4.8275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrZnSe2] _chemical_formula_sum '[Sr1 Zn1 Se2]' _cell_volume [411.5644] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.0000 0.2888 1 Zn Zn1 1 0.0000 0.0000 0.7481 1 Se Se2 2 0.0000 0.1075 0.5680 1 ]
oqmd-6450456
AlCo2DyZr
data_[Dy2Zr2Al2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.0726] _cell_length_b [5.3607] _cell_length_c [7.8921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [DyZrAlCo2] _chemical_formula_sum '[Dy2 Zr2 Al2 Co4]' _cell_volume [172.3013] _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 [ Dy Dy0 2 0.0000 0.5000 0.2053 1 Zr Zr1 2 0.0000 0.5000 0.7947 1 Al Al2 2 0.0000 0.0000 0.0036 1 Co Co3 4 0.0000 0.2256 0.4982 1 ]
agm004110494
AsCaPb2
data_[Ca3As3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1077] _cell_length_b [4.1077] _cell_length_c [25.3496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaAsPb2] _chemical_formula_sum '[Ca3 As3 Pb6]' _cell_volume [370.4192] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 3 0.0000 0.0000 0.0000 1 As As1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 6 0.0000 0.0000 0.2359 1 ]
agm003885085
Ba2PbPt
data_[Ba4Pt2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.9948] _cell_length_b [5.4985] _cell_length_c [12.5228] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ba2PtPb] _chemical_formula_sum '[Ba4 Pt2 Pb2]' _cell_volume [275.0678] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.7553 1 Ba Ba1 2 0.0000 0.5000 0.9531 1 Pt Pt2 2 0.0000 0.0000 0.2274 1 Pb Pb3 2 0.0000 0.5000 0.5643 1 ]
agm005405612
Li6Pa
data_[Li12Pa2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pa 1.5000 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.7151] _cell_length_b [6.7151] _cell_length_c [6.7151] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Li6Pa] _chemical_formula_sum '[Li12 Pa2]' _cell_volume [302.7948] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 12 0.0000 0.2500 0.5000 1 Pa Pa1 2 0.0000 0.0000 0.0000 1 ]
agm004553525
Bi2Li2NdPr2
data_[Li6Pr6Nd3Bi6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.9273] _cell_length_b [4.9273] _cell_length_c [28.1363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Pr2NdBi2] _chemical_formula_sum '[Li6 Pr6 Nd3 Bi6]' _cell_volume [591.5819] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.4071 1 Pr Pr1 6 0.0000 0.0000 0.1304 1 Nd Nd2 3 0.0000 0.0000 0.0000 1 Bi Bi3 6 0.0000 0.0000 0.2661 1 ]
agm001479021
FLi2OsRe
data_[Li2Re1Os1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2535] _cell_length_b [5.2535] _cell_length_c [4.5475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Li2ReOsF] _chemical_formula_sum '[Li2 Re1 Os1 F1]' _cell_volume [125.5088] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.0000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Os Os2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm002444691
AgCl3Cs
data_[Cs1Ag1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.1103] _cell_length_b [6.1103] _cell_length_c [6.1103] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsAgCl3] _chemical_formula_sum '[Cs1 Ag1 Cl3]' _cell_volume [228.1344] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 Cl Cl2 3 0.0000 0.0000 0.5000 1 ]
agm001453495
AsLiP2Zn
data_[Li1Zn1As1P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7957] _cell_length_b [4.7957] _cell_length_c [4.9290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZnAsP2] _chemical_formula_sum '[Li1 Zn1 As1 P2]' _cell_volume [113.3612] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Zn Zn1 1 0.0000 0.0000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 P P3 2 0.0000 0.5000 0.0000 1 ]
oqmd-9704922
B2KO6SrY
data_[K2Sr2Y2B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.5281] _cell_length_b [5.3672] _cell_length_c [8.4940] _cell_angle_alpha [90.0000] _cell_angle_beta [104.8308] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KSrY(BO3)2] _chemical_formula_sum '[K2 Sr2 Y2 B4 O12]' _cell_volume [287.6938] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.1650 0.7500 0.5265 1 Sr Sr1 2 0.3213 0.7500 0.9558 1 Y Y2 2 0.2614 0.2500 0.2557 1 B B3 2 0.0861 0.2500 0.8518 1 B B4 2 0.4198 0.2500 0.6761 1 O O5 4 0.0019 0.0255 0.7869 1 O O6 4 0.4860 0.0284 0.7573 1 O O7 2 0.2591 0.2500 0.9863 1 O O8 2 0.2935 0.2500 0.5194 1 ]
agm003432696
Ge2OTm3
data_[Tm12Ge8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.4094] _cell_length_b [7.5949] _cell_length_c [6.3206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tm3Ge2O] _chemical_formula_sum '[Tm12 Ge8 O4]' _cell_volume [547.6970] _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 [ Tm Tm0 8 0.1634 0.3480 0.7500 1 Tm Tm1 4 0.0000 0.0000 0.0000 1 Ge Ge2 8 0.1108 0.2888 0.2500 1 O O3 4 0.0000 0.1995 0.7500 1 ]
oqmd-8924790
EuLaLiSe3
data_[Li4La4Eu4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1891] _cell_length_b [4.2014] _cell_length_c [8.6721] _cell_angle_alpha [90.0000] _cell_angle_beta [104.7771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiLaEuSe3] _chemical_formula_sum '[Li4 La4 Eu4 Se12]' _cell_volume [640.8018] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0018 0.5000 0.7013 1 La La1 4 0.1671 0.0000 0.5982 1 Eu Eu2 4 0.1290 0.0000 0.0655 1 Se Se3 4 0.1629 0.5000 0.3456 1 Se Se4 4 0.1762 0.5000 0.8405 1 Se Se5 2 0.0000 0.0000 0.5000 1 Se Se6 2 0.0000 0.5000 0.0000 1 ]
agm005099161
AgCsI6In
data_[Cs2In2Ag2I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [8.4208] _cell_length_b [12.5479] _cell_length_c [8.4545] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [CsInAgI6] _chemical_formula_sum '[Cs2 In2 Ag2 I12]' _cell_volume [885.8606] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.0000 0.0334 0.5000 1 In In1 2 0.0000 0.6772 0.0000 1 Ag Ag2 2 0.0000 0.3281 0.0000 1 I I3 4 0.1030 0.4935 0.2179 1 I I4 4 0.1729 0.8124 0.2325 1 I I5 4 0.2030 0.1758 0.1697 1 ]
agm2000064573
Au2Cr2Se3
data_[Cr4Au4Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [11.0405] _cell_length_b [3.6566] _cell_length_c [21.0719] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Cr2Au2Se3] _chemical_formula_sum '[Cr4 Au4 Se6]' _cell_volume [850.6873] _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 4 0.1020 0.8738 0.9227 1 Au Au1 4 0.1562 0.0525 0.0678 1 Se Se2 4 0.1855 0.3731 0.8558 1 Se Se3 2 0.0000 0.3777 0.0000 1 ]
agm003571814
AuPm6Sn3
data_[Pm24Sn12Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [11.2372] _cell_length_b [15.1204] _cell_length_c [7.3089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Pm6Sn3Au] _chemical_formula_sum '[Pm24 Sn12 Au4]' _cell_volume [1241.8657] _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 [ Pm Pm0 8 0.1800 0.2957 0.2285 1 Pm Pm1 8 0.2230 0.4506 0.5864 1 Pm Pm2 4 0.0000 0.0413 0.7874 1 Pm Pm3 4 0.0000 0.2951 0.7638 1 Sn Sn4 8 0.1411 0.1246 0.4545 1 Sn Sn5 4 0.0000 0.4608 0.2980 1 Au Au6 4 0.0000 0.1613 0.0975 1 ]
agm004227090
CaOsRe
data_[Ca4Re4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Re 1.9000 1.3500 0.7125 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [3.1536] _cell_length_b [4.6147] _cell_length_c [14.4013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [CaReOs] _chemical_formula_sum '[Ca4 Re4 Os4]' _cell_volume [209.5796] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0025 1 Re Re1 4 0.0000 0.0000 0.3202 1 Os Os2 4 0.0000 0.0000 0.6774 1 ]
agm003684492
Pd12Sn6Th
data_[Th3Sn18Pd36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [12.0728] _cell_length_b [12.0728] _cell_length_c [8.8415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Th(SnPd2)6] _chemical_formula_sum '[Th3 Sn18 Pd36]' _cell_volume [1116.0163] _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 [ Th Th0 3 0.0000 0.0000 0.0000 1 Sn Sn1 18 0.0582 0.5291 0.2510 1 Pd Pd2 18 0.0000 0.3817 0.5000 1 Pd Pd3 18 0.0808 0.1615 0.2727 1 ]
agm005038878
LaN3NdY
data_[La2Nd2Y2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.2073] _cell_length_b [3.6258] _cell_length_c [9.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [LaNdYN3] _chemical_formula_sum '[La2 Nd2 Y2 N6]' _cell_volume [205.1870] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3534 0.7500 0.3047 1 Nd Nd1 2 0.2296 0.2500 0.9542 1 Y Y2 2 0.1438 0.7500 0.6385 1 N N3 2 0.0305 0.2500 0.1563 1 N N4 2 0.2414 0.2500 0.5143 1 N N5 2 0.4625 0.7500 0.8221 1 ]
agm005431795
Cl4MoY
data_[Y4Mo4Cl16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mo 2.1600 1.4500 0.7750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2908] _cell_length_b [8.2908] _cell_length_c [8.2908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YMoCl4] _chemical_formula_sum '[Y4 Mo4 Cl16]' _cell_volume [569.8825] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 Mo Mo1 4 0.2500 0.2500 0.2500 1 Cl Cl2 16 0.1250 0.3750 0.8750 1 ]
agm003526774
Cd8Hg2Pt
data_[Cd16Hg4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4946] _cell_length_b [4.7860] _cell_length_c [5.6018] _cell_angle_alpha [90.0000] _cell_angle_beta [105.2982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cd8Hg2Pt] _chemical_formula_sum '[Cd16 Hg4 Pt2]' _cell_volume [504.1355] _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 [ Cd Cd0 4 0.0242 0.0000 0.2680 1 Cd Cd1 4 0.0794 0.5000 0.6515 1 Cd Cd2 4 0.1467 0.5000 0.2066 1 Cd Cd3 4 0.2422 0.0000 0.1589 1 Hg Hg4 4 0.1744 0.0000 0.5903 1 Pt Pt5 2 0.0000 0.5000 0.0000 1 ]
agm001338004
GdLuRhSn
data_[Gd4Lu4Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Lu 1.2700 1.7500 1.0010 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1772] _cell_length_b [7.1772] _cell_length_c [7.1772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdLuSnRh] _chemical_formula_sum '[Gd4 Lu4 Sn4 Rh4]' _cell_volume [369.7108] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
oqmd-5907049
B4PbTl
data_[Tl1B4Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.1406] _cell_length_b [3.1406] _cell_length_c [9.8790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [TlB4Pb] _chemical_formula_sum '[Tl1 B4 Pb1]' _cell_volume [84.3860] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 B B1 4 0.3333 0.6667 0.2578 1 Pb Pb2 1 0.0000 0.0000 0.5000 1 ]
agm003634980
HoIrRh2
data_[Ho4Ir4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.4248] _cell_length_b [8.4038] _cell_length_c [7.7906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [HoIrRh2] _chemical_formula_sum '[Ho4 Ir4 Rh8]' _cell_volume [355.1654] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.2500 0.0000 0.6606 1 Ho Ho1 2 0.2500 0.5000 0.8217 1 Ir Ir2 2 0.2500 0.0000 0.2950 1 Ir Ir3 2 0.2500 0.5000 0.2278 1 Rh Rh4 4 0.2500 0.2556 0.0690 1 Rh Rh5 2 0.0000 0.0000 0.0000 1 Rh Rh6 2 0.0000 0.5000 0.5000 1 ]
mp-1224934
F36Ga12O
data_[Ga24O2F72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [7.3303] _cell_length_b [14.9886] _cell_length_c [12.6210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Ga12OF36] _chemical_formula_sum '[Ga24 O2 F72]' _cell_volume [1386.6963] _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 [ Ga Ga0 8 0.2498 0.1255 0.2499 1 Ga Ga1 8 0.2500 0.1249 0.7500 1 Ga Ga2 4 0.0000 0.1251 0.5001 1 Ga Ga3 4 0.0000 0.3750 0.5000 1 O O4 2 0.0000 0.5000 0.9465 1 F F5 8 0.1847 0.1451 0.3951 1 F F6 8 0.1851 0.1050 0.6046 1 F F7 8 0.1852 0.3551 0.3954 1 F F8 8 0.1854 0.3949 0.6046 1 F F9 8 0.2174 0.2503 0.2207 1 F F10 4 0.0000 0.1041 0.2115 1 F F11 4 0.0000 0.1459 0.7886 1 F F12 4 0.0000 0.2501 0.5350 1 F F13 4 0.0000 0.3529 0.7868 1 F F14 4 0.0000 0.3960 0.2115 1 F F15 4 0.2178 0.0000 0.7792 1 F F16 4 0.2187 0.5000 0.7784 1 F F17 2 0.0000 0.0000 0.4651 1 F F18 2 0.0000 0.5000 0.4651 1 ]
agm004484837
F6HfOsRb2
data_[Rb4Hf2Os2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.4634] _cell_length_b [7.4634] _cell_length_c [8.1572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb2HfOsF6] _chemical_formula_sum '[Rb4 Hf2 Os2 F12]' _cell_volume [454.3733] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Hf Hf1 2 0.0000 0.0000 0.5000 1 Os Os2 2 0.0000 0.0000 0.0000 1 F F3 8 0.1887 0.1887 0.5000 1 F F4 4 0.0000 0.0000 0.2507 1 ]
agm001159937
BiPmTm2
data_[Pm1Tm2Bi1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0097] _cell_length_b [4.0097] _cell_length_c [7.4603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PmTm2Bi] _chemical_formula_sum '[Pm1 Tm2 Bi1]' _cell_volume [119.9417] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.5000 0.5000 0.0000 1 Tm Tm1 2 0.0000 0.0000 0.2740 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 ]
agm002905363
PbRu2Zn
data_[Zn4Ru8Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.0836] _cell_length_b [4.0836] _cell_length_c [18.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZnRu2Pb] _chemical_formula_sum '[Zn4 Ru8 Pb4]' _cell_volume [305.9245] _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 [ Zn Zn0 4 0.0000 0.0000 0.5000 1 Ru Ru1 8 0.1649 0.2500 0.6250 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm002456328
Cr3FeTl
data_[Tl1Cr3Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4059] _cell_length_b [4.4059] _cell_length_c [4.4059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlCr3Fe] _chemical_formula_sum '[Tl1 Cr3 Fe1]' _cell_volume [85.5268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Cr Cr1 3 0.0000 0.0000 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.0000 1 ]
agm003651855
Pr5SmTm4
data_[Pr10Sm2Tm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.2935] _cell_length_b [3.5935] _cell_length_c [10.5826] _cell_angle_alpha [90.0000] _cell_angle_beta [96.4746] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pr5SmTm4] _chemical_formula_sum '[Pr10 Sm2 Tm8]' _cell_volume [691.2413] _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 4 0.1414 0.0000 0.2276 1 Pr Pr1 4 0.1902 0.0000 0.6015 1 Pr Pr2 2 0.0000 0.5000 0.5000 1 Sm Sm3 2 0.0000 0.5000 0.0000 1 Tm Tm4 4 0.0465 0.0000 0.7639 1 Tm Tm5 4 0.1824 0.5000 0.9146 1 ]
agm002829489
Au2BaFe
data_[Ba4Fe4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.3192] _cell_length_b [5.3192] _cell_length_c [17.2154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [BaFeAu2] _chemical_formula_sum '[Ba4 Fe4 Au8]' _cell_volume [487.0944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Au Au2 8 0.0000 0.2500 0.6250 1 ]
oqmd-7841508
Cd3Cl3O4P
data_[Cd9P3Cl9O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [13.1559] _cell_length_b [13.1559] _cell_length_c [4.2746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Cd3PCl3O4] _chemical_formula_sum '[Cd9 P3 Cl9 O12]' _cell_volume [640.7163] _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 [ Cd Cd0 9 0.2072 0.1094 0.4365 1 P P1 3 0.0000 0.0000 0.0238 1 Cl Cl2 9 0.0566 0.5247 0.0887 1 O O3 9 0.1323 0.0730 0.9361 1 O O4 3 0.0000 0.0000 0.3911 1 ]
agm2000123067
AgPr2
data_[Pr2Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5454] _cell_length_b [3.5454] _cell_length_c [19.0092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pr2Ag] _chemical_formula_sum '[Pr2 Ag1]' _cell_volume [238.9445] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.5000 0.5000 0.3945 1 Ag Ag1 1 0.0000 0.0000 0.5000 1 ]
agm003583551
HoPr7Sm3
data_[Pr14Sm6Ho2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [6.0090] _cell_length_b [11.4827] _cell_length_c [11.5163] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr7Sm3Ho] _chemical_formula_sum '[Pr14 Sm6 Ho2]' _cell_volume [794.6235] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.0000 0.2920 0.3055 1 Pr Pr1 4 0.0000 0.0000 0.2099 1 Pr Pr2 2 0.0000 0.5000 0.0000 1 Sm Sm3 4 0.0000 0.2069 0.0000 1 Sm Sm4 2 0.0000 0.5000 0.5000 1 Ho Ho5 2 0.0000 0.0000 0.5000 1 ]
oqmd-9000440
Cr2FeLiO6
data_[Li4Cr8Fe4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5181] _cell_length_b [8.3055] _cell_length_c [5.4575] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7822] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiCr2FeO6] _chemical_formula_sum '[Li4 Cr8 Fe4 O24]' _cell_volume [442.7139] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.3057 0.7500 1 Cr Cr1 8 0.2291 0.3987 0.3350 1 Fe Fe2 4 0.0000 0.0776 0.2500 1 O O3 8 0.0913 0.1056 0.6467 1 O O4 8 0.1470 0.4557 0.9706 1 O O5 8 0.1665 0.1946 0.2837 1 ]
oqmd-5319641
Ir2KP2
data_[K2P4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9585] _cell_length_b [3.9585] _cell_length_c [13.1987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K(PIr)2] _chemical_formula_sum '[K2 P4 Ir4]' _cell_volume [206.8209] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3475 1 Ir Ir2 4 0.0000 0.5000 0.2500 1 ]
oqmd-9663498
NPV3
data_[V12P4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1053] _cell_length_b [9.6692] _cell_length_c [7.3765] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [V3PN] _chemical_formula_sum '[V12 P4 N4]' _cell_volume [221.4819] _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 [ V V0 8 0.0000 0.3660 0.5511 1 V V1 4 0.0000 0.0659 0.7500 1 P P2 4 0.0000 0.2519 0.2500 1 N N3 4 0.0000 0.0000 0.0000 1 ]
agm004847563
CeN4Sm2Zr
data_[Ce1Sm2Zr1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sm 1.1700 1.8500 1.2290 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.0467] _cell_length_b [3.4809] _cell_length_c [6.0470] _cell_angle_alpha [90.0000] _cell_angle_beta [109.0945] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CeSm2ZrN4] _chemical_formula_sum '[Ce1 Sm2 Zr1 N4]' _cell_volume [120.2749] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.0000 1 Sm Sm1 1 0.0000 0.5000 0.5000 1 Sm Sm2 1 0.5000 0.0000 0.5000 1 Zr Zr3 1 0.0000 0.0000 0.0000 1 N N4 2 0.2326 0.5000 0.2264 1 N N5 2 0.2420 0.0000 0.7683 1 ]
agm002583261
AsRh3S
data_[As1Rh3S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Rh 2.2800 1.3500 0.7450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5655] _cell_length_b [4.5655] _cell_length_c [4.5655] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AsRh3S] _chemical_formula_sum '[As1 Rh3 S1]' _cell_volume [95.1594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Rh Rh1 3 0.0000 0.0000 0.5000 1 S S2 1 0.5000 0.5000 0.5000 1 ]
agm2000076380
Cl3ITl2
data_[Tl2I1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3346] _cell_length_b [9.8138] _cell_length_c [19.6255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Tl2ICl3] _chemical_formula_sum '[Tl2 I1 Cl3]' _cell_volume [834.8548] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.5000 0.4956 1 Tl Tl1 1 0.5000 0.0000 0.4637 1 I I2 1 0.5000 0.5000 0.6175 1 Cl Cl3 2 0.5000 0.2262 0.5208 1 Cl Cl4 1 0.0000 0.0000 0.3818 1 ]
agm005162269
HoSc2Sm5Tb
data_[Tb4Sm20Ho4Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.6559] _cell_length_b [21.6877] _cell_length_c [9.4319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [TbSm5HoSc2] _chemical_formula_sum '[Tb4 Sm20 Ho4 Sc8]' _cell_volume [1156.9517] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.1834 0.9815 1 Sm Sm1 4 0.0000 0.0118 0.9904 1 Sm Sm2 4 0.0000 0.2666 0.6715 1 Sm Sm3 4 0.0000 0.3043 0.2826 1 Sm Sm4 4 0.0000 0.3919 0.9532 1 Sm Sm5 4 0.0000 0.4676 0.2518 1 Ho Ho6 4 0.0000 0.4013 0.5797 1 Sc Sc7 4 0.0000 0.1143 0.6717 1 Sc Sc8 4 0.0000 0.1325 0.2938 1 ]
agm002934008
Au2NSn2
data_[Sn4Au4N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7038] _cell_length_b [3.7038] _cell_length_c [15.5938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sn2Au2N] _chemical_formula_sum '[Sn4 Au4 N2]' _cell_volume [213.9191] _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 [ Sn Sn0 4 0.0000 0.0000 0.4101 1 Au Au1 4 0.0000 0.5000 0.2500 1 N N2 2 0.0000 0.0000 0.0000 1 ]
oqmd-5270557
CuIrMgTe3
data_[Mg4Cu4Te12Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0858] _cell_length_b [12.7004] _cell_length_c [10.2755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MgCuTe3Ir] _chemical_formula_sum '[Mg4 Cu4 Te12 Ir4]' _cell_volume [533.2032] _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 [ Mg Mg0 4 0.0000 0.2354 0.7500 1 Cu Cu1 4 0.0000 0.4559 0.2500 1 Te Te2 8 0.0000 0.3603 0.0327 1 Te Te3 4 0.0000 0.0878 0.2500 1 Ir Ir4 4 0.0000 0.0000 0.0000 1 ]
agm001323467
AuCdCuNi
data_[Cd4Cu4Ni4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2412] _cell_length_b [6.2412] _cell_length_c [6.2412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdCuNiAu] _chemical_formula_sum '[Cd4 Cu4 Ni4 Au4]' _cell_volume [243.1053] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
agm001799553
ILiTe2Zr
data_[Li1Zr1Te2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0606] _cell_length_b [5.0606] _cell_length_c [5.3197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiZrTe2I] _chemical_formula_sum '[Li1 Zr1 Te2 I1]' _cell_volume [136.2341] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Zr Zr1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
oqmd-4760209
DyO3TlZn
data_[Dy4Tl4Zn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5313] _cell_length_b [12.0387] _cell_length_c [9.0270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [DyTlZnO3] _chemical_formula_sum '[Dy4 Tl4 Zn4 O12]' _cell_volume [383.7545] _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 [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.2986 0.7500 1 Zn Zn2 4 0.0000 0.4126 0.2500 1 O O3 8 0.0000 0.3841 0.0443 1 O O4 4 0.0000 0.0268 0.2500 1 ]
agm2000045914
Dy2O3
data_[Dy6O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6mm] _cell_length_a [9.0016] _cell_length_b [9.0016] _cell_length_c [17.2267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [183] _chemical_formula_structural [Dy2O3] _chemical_formula_sum '[Dy6 O9]' _cell_volume [1208.8380] _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 [ Dy Dy0 6 0.2040 0.4080 0.4433 1 O O1 6 0.2189 0.4379 0.5553 1 O O2 2 0.3333 0.6667 0.5412 1 O O3 1 0.0000 0.0000 0.4260 1 ]
agm2000143709
Cl6MnW
data_[Mn1W1Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [6.3752] _cell_length_b [6.3752] _cell_length_c [17.7583] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [MnWCl6] _chemical_formula_sum '[Mn1 W1 Cl6]' _cell_volume [625.0634] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.6667 0.3333 0.5000 1 W W1 1 0.0000 0.0000 0.5000 1 Cl Cl2 6 0.3173 0.0188 0.5777 1 ]
agm004594126
Ba6Br3ClGe2
data_[Ba12Ge4Br6Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [21.2735] _cell_length_b [4.8243] _cell_length_c [9.7097] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9432] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ba6Ge2Br3Cl] _chemical_formula_sum '[Ba12 Ge4 Br6 Cl2]' _cell_volume [967.1312] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0119 0.0000 0.2478 1 Ba Ba1 4 0.1693 0.5000 0.1042 1 Ba Ba2 4 0.1744 0.5000 0.5631 1 Ge Ge3 4 0.1610 0.0000 0.3200 1 Br Br4 4 0.1602 0.0000 0.8296 1 Br Br5 2 0.0000 0.5000 0.5000 1 Cl Cl6 2 0.0000 0.5000 0.0000 1 ]
agm004635106
Na2ScSe6Sn3
data_[Na4Sc2Sn6Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2538] _cell_length_b [12.6158] _cell_length_c [7.2190] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9251] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Sc(SnSe2)3] _chemical_formula_sum '[Na4 Sc2 Sn6 Se12]' _cell_volume [621.0830] _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 [ Na Na0 4 0.0000 0.3320 0.0000 1 Sc Sc1 2 0.0000 0.0000 0.0000 1 Sn Sn2 4 0.0000 0.1620 0.5000 1 Sn Sn3 2 0.0000 0.5000 0.5000 1 Se Se4 8 0.2341 0.1504 0.2352 1 Se Se5 4 0.2286 0.0000 0.7516 1 ]
agm003417009
OPr3Si2
data_[Pr12Si8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [13.1403] _cell_length_b [5.9763] _cell_length_c [7.8411] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2226] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr3Si2O] _chemical_formula_sum '[Pr12 Si8 O4]' _cell_volume [588.1482] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.1450 0.0038 0.0742 1 Pr Pr1 4 0.0000 0.4533 0.7500 1 Si Si2 8 0.1731 0.4939 0.5854 1 O O3 4 0.0000 0.0510 0.7500 1 ]
agm004402911
KYZr
data_[K2Y2Zr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4079] _cell_length_b [3.4079] _cell_length_c [17.9741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [KYZr] _chemical_formula_sum '[K2 Y2 Zr2]' _cell_volume [208.7450] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.9932 1 Y Y1 2 0.0000 0.0000 0.6935 1 Zr Zr2 2 0.0000 0.0000 0.3133 1 ]
agm001481731
BeCuMoSc2
data_[Sc2Be1Cu1Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7005] _cell_length_b [4.7005] _cell_length_c [4.2117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sc2BeCuMo] _chemical_formula_sum '[Sc2 Be1 Cu1 Mo1]' _cell_volume [93.0577] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Cu Cu2 1 0.5000 0.5000 0.5000 1 Mo Mo3 1 0.0000 0.0000 0.5000 1 ]
agm004926342
Ac2BeIrPt6
data_[Ac6Be3Ir3Pt18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0374] _cell_length_b [6.0374] _cell_length_c [19.1032] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2BeIrPt6] _chemical_formula_sum '[Ac6 Be3 Ir3 Pt18]' _cell_volume [603.0327] _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 [ Ac Ac0 6 0.0000 0.0000 0.2812 1 Be Be1 3 -0.0000 -0.0000 0.5000 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 Pt Pt3 18 0.0354 0.5177 0.7785 1 ]
agm005032900
CdCsSbTe3
data_[Cs2Cd2Sb2Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cd 1.6900 1.5500 1.0900 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.2074] _cell_length_b [4.5934] _cell_length_c [11.1952] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0215] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [CsCdSbTe3] _chemical_formula_sum '[Cs2 Cd2 Sb2 Te6]' _cell_volume [493.1854] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.2116 0.7500 0.2529 1 Cd Cd1 2 0.0853 0.7500 0.6156 1 Sb Sb2 2 0.3326 0.2500 0.8759 1 Te Te3 2 0.1278 0.7500 0.8811 1 Te Te4 2 0.2145 0.2500 0.5443 1 Te Te5 2 0.4672 0.2500 0.1483 1 ]
agm004634235
Ho3Tb6Tm2Y
data_[Tb12Y2Ho6Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1366] _cell_length_b [10.6182] _cell_length_c [11.7159] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tb6YHo3Tm2] _chemical_formula_sum '[Tb12 Y2 Ho6 Tm4]' _cell_volume [751.7960] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.2490 0.3328 0.7502 1 Tb Tb1 4 0.2495 0.5000 0.2498 1 Y Y2 2 0.0000 0.0000 0.0000 1 Ho Ho3 4 0.0000 0.1668 0.5000 1 Ho Ho4 2 0.0000 0.5000 0.5000 1 Tm Tm5 4 0.0000 0.3333 0.0000 1 ]
agm005478751
CuRh4Sr
data_[Sr4Cu4Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4978] _cell_length_b [7.4978] _cell_length_c [7.4978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrCuRh4] _chemical_formula_sum '[Sr4 Cu4 Rh16]' _cell_volume [421.5062] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Rh Rh2 16 0.1257 0.1257 0.6257 1 ]
agm003667920
In4Sc7Tb
data_[Tb2Sc14In8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.5936] _cell_length_b [5.2954] _cell_length_c [10.1873] _cell_angle_alpha [90.0000] _cell_angle_beta [124.5653] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbSc7In4] _chemical_formula_sum '[Tb2 Sc14 In8]' _cell_volume [603.8715] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.0588 0.0000 0.3893 1 Sc Sc2 4 0.2017 0.5000 0.6370 1 Sc Sc3 4 0.2162 0.0000 0.8733 1 Sc Sc4 2 0.0000 0.5000 0.0000 1 In In5 4 0.0688 0.5000 0.7729 1 In In6 4 0.1851 0.5000 0.3320 1 ]
oqmd-5133274
AgOPW
data_[Ag2P2W2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.5046] _cell_length_b [3.5046] _cell_length_c [9.0403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [AgPWO] _chemical_formula_sum '[Ag2 P2 W2 O2]' _cell_volume [111.0350] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.7373 1 W W2 2 0.0000 0.5000 0.1398 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm006057400
CuGe2S4
data_[Cu1Ge2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-42m] _cell_length_a [5.3961] _cell_length_b [5.3961] _cell_length_c [5.2144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [111] _chemical_formula_structural [Cu(GeS2)2] _chemical_formula_sum '[Cu1 Ge2 S4]' _cell_volume [151.8338] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.5000 0.5000 1 S S2 4 0.2553 0.2553 0.2386 1 ]
agm001917737
CoNiNpPa
data_[Np4Pa4Co4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Pa 1.5000 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3362] _cell_length_b [6.3362] _cell_length_c [6.3362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NpPaCoNi] _chemical_formula_sum '[Np4 Pa4 Co4 Ni4]' _cell_volume [254.3771] _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 [ Np Np0 4 0.0000 0.0000 0.5000 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Co Co2 4 0.0000 0.0000 0.0000 1 Ni Ni3 4 0.2500 0.2500 0.2500 1 ]
agm002905919
IOsZr2
data_[Zr8Os4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.1868] _cell_length_b [6.1868] _cell_length_c [13.2016] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Zr2OsI] _chemical_formula_sum '[Zr8 Os4 I4]' _cell_volume [505.3123] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.1784 0.2500 0.1250 1 Os Os1 4 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.5000 1 ]
agm2000118462
Cl5Tb6
data_[Tb6Cl5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P31m] _cell_length_a [6.4150] _cell_length_b [6.4150] _cell_length_c [21.5078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [157] _chemical_formula_structural [Tb6Cl5] _chemical_formula_sum '[Tb6 Cl5]' _cell_volume [766.5138] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.6468 0.4218 1 Tb Tb1 2 0.3333 0.6667 0.5552 1 Tb Tb2 1 0.0000 0.0000 0.5486 1 Cl Cl3 3 0.0000 0.3261 0.6362 1 Cl Cl4 2 0.3333 0.6667 0.3336 1 ]
agm001850856
Pd2Th
data_[Th2Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7758] _cell_length_b [3.7758] _cell_length_c [8.9952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ThPd2] _chemical_formula_sum '[Th2 Pd4]' _cell_volume [128.2420] _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 [ Th Th0 2 0.0000 0.0000 0.0000 1 Pd Pd1 4 0.0000 0.0000 0.3364 1 ]
agm003580702
NNd6Tl3
data_[Nd12Tl6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2632] _cell_length_b [6.9457] _cell_length_c [7.0447] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0337] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd6Tl3N] _chemical_formula_sum '[Nd12 Tl6 N2]' _cell_volume [594.1610] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.1089 0.2579 0.3559 1 Nd Nd1 4 0.1377 0.5000 0.8464 1 Tl Tl2 4 0.1752 0.0000 0.7465 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 N N4 2 0.0000 0.5000 0.5000 1 ]
agm003317666
Br2K2O7
data_[K4Br4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.6330] _cell_length_b [10.1398] _cell_length_c [5.2404] _cell_angle_alpha [90.0000] _cell_angle_beta [101.2318] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Br2O7] _chemical_formula_sum '[K4 Br4 O14]' _cell_volume [449.9439] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2943 0.0000 1 Br Br1 4 0.2199 0.0000 0.4188 1 O O2 8 0.2459 0.1334 0.2438 1 O O3 4 0.1366 0.5000 0.3168 1 O O4 2 0.0000 0.0000 0.5000 1 ]
agm005731244
Cl2IP
data_[P2I2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 I 2.6600 1.4000 1.2733 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.4750] _cell_length_b [11.7112] _cell_length_c [5.2862] _cell_angle_alpha [90.0000] _cell_angle_beta [127.5097] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [PICl2] _chemical_formula_sum '[P2 I2 Cl4]' _cell_volume [367.0815] _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 [ P P0 2 0.2248 0.5000 0.1504 1 I I1 2 0.1388 0.0000 0.4223 1 Cl Cl2 4 0.1883 0.3635 0.3626 1 ]
agm004200689
AgLiRu2
data_[Li2Ag2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ag 1.9300 1.6000 1.0867 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [2.7992] _cell_length_b [4.6422] _cell_length_c [9.3252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [LiAgRu2] _chemical_formula_sum '[Li2 Ag2 Ru4]' _cell_volume [121.1743] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.2412 1 Ag Ag1 2 0.0000 0.0000 0.4931 1 Ru Ru2 2 0.0000 0.0000 0.9981 1 Ru Ru3 2 0.0000 0.5000 0.7675 1 ]
mp-2714234
Mg3Na7O24S3Si3Ta
data_[Na21Mg9Ta3Si9S9O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [9.0669] _cell_length_b [9.0940] _cell_length_c [22.2379] _cell_angle_alpha [89.5045] _cell_angle_beta [89.8301] _cell_angle_gamma [60.2859] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na7Mg3TaSi3(SO8)3] _chemical_formula_sum '[Na21 Mg9 Ta3 Si9 S9 O72]' _cell_volume [1592.4542] _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 [ Na Na0 1 0.0010 0.0144 0.5058 1 Na Na1 1 0.0018 0.6324 0.7625 1 Na Na2 1 0.0151 0.3446 0.2498 1 Na Na3 1 0.0369 0.2778 0.5874 1 Na Na4 1 0.3124 0.6697 0.5790 1 Na Na5 1 0.3196 0.7046 0.9194 1 Na Na6 1 0.3288 0.9638 0.4120 1 Na Na7 1 0.3394 0.3276 0.1802 1 Na Na8 1 0.3436 0.3106 0.6669 1 Na Na9 1 0.3447 0.6356 0.2495 1 Na Na10 1 0.3514 0.0300 0.7446 1 Na Na11 1 0.6393 0.0260 0.2480 1 Na Na12 1 0.6575 0.0529 0.5920 1 Na Na13 1 0.6579 0.3306 0.7488 1 Na Na14 1 0.6670 0.6619 0.3318 1 Na Na15 1 0.6942 0.6645 0.8355 1 Na Na16 1 0.7088 0.3290 0.4124 1 Na Na17 1 0.7232 0.9444 0.9192 1 Na Na18 1 0.9686 0.7048 0.4049 1 Na Na19 1 0.9693 0.3409 0.9067 1 Na Na20 1 0.9894 0.9833 0.0099 1 Mg Mg21 1 0.3256 0.3308 0.8131 1 Mg Mg22 1 0.3339 0.3300 0.3112 1 Mg Mg23 1 0.3433 0.3231 0.5220 1 Mg Mg24 1 0.6571 0.6673 0.4866 1 Mg Mg25 1 0.6831 0.6716 0.9856 1 Mg Mg26 1 0.9851 0.9996 0.8467 1 Mg Mg27 1 0.9856 0.0004 0.1553 1 Mg Mg28 1 0.9878 0.0209 0.6495 1 Mg Mg29 1 0.9946 0.0038 0.3316 1 Ta Ta30 1 0.3282 0.3402 0.0251 1 Ta Ta31 1 0.6623 0.6839 0.1882 1 Ta Ta32 1 0.6631 0.6673 0.6836 1 Si Si33 1 0.0011 0.2956 0.7507 1 Si Si34 1 0.0049 0.7039 0.2517 1 Si Si35 1 0.0390 0.6292 0.9137 1 Si Si36 1 0.2861 0.0036 0.2505 1 Si Si37 1 0.3632 0.9635 0.5790 1 Si Si38 1 0.6664 0.3687 0.5784 1 Si Si39 1 0.6767 0.9631 0.0777 1 Si Si40 1 0.7035 0.9981 0.7501 1 Si Si41 1 0.7037 0.2988 0.2514 1 S S42 1 0.0405 0.3370 0.4194 1 S S43 1 0.2956 0.7077 0.7498 1 S S44 1 0.3318 0.6261 0.4185 1 S S45 1 0.3334 0.0419 0.9177 1 S S46 1 0.3780 0.6667 0.0791 1 S S47 1 0.6190 0.3376 0.9177 1 S S48 1 0.6313 0.0360 0.4188 1 S S49 1 0.9572 0.6663 0.5813 1 S S50 1 0.9584 0.3727 0.0805 1 O O51 1 0.0208 0.1836 0.4186 1 O O52 1 0.0299 0.8142 0.9168 1 O O53 1 0.0356 0.1791 0.6924 1 O O54 1 0.0492 0.7858 0.1961 1 O O55 1 0.1226 0.5089 0.5788 1 O O56 1 0.1262 0.3509 0.3649 1 O O57 1 0.1315 0.5147 0.8559 1 O O58 1 0.1360 0.3617 0.0755 1 O O59 1 0.1406 0.3236 0.4741 1 O O60 1 0.1545 0.5095 0.2597 1 O O61 1 0.1597 0.3323 0.7535 1 O O62 1 0.1646 0.0383 0.1943 1 O O63 1 0.1710 0.5136 0.9718 1 O O64 1 0.1734 0.0352 0.9149 1 O O65 1 0.1781 0.7978 0.4168 1 O O66 1 0.1840 0.9665 0.5888 1 O O67 1 0.1933 0.7845 0.6958 1 O O68 1 0.2089 0.8129 0.0836 1 O O69 1 0.2223 0.8123 0.8041 1 O O70 1 0.2301 0.9481 0.3129 1 O O71 1 0.3151 0.1540 0.9704 1 O O72 1 0.3164 0.5405 0.4737 1 O O73 1 0.3276 0.5331 0.7568 1 O O74 1 0.3319 0.1540 0.2574 1 O O75 1 0.3464 0.1505 0.5818 1 O O76 1 0.3470 0.5253 0.3649 1 O O77 1 0.3610 0.5037 0.0762 1 O O78 1 0.3652 0.1148 0.8629 1 O O79 1 0.4537 0.8526 0.5204 1 O O80 1 0.4656 0.6713 0.0243 1 O O81 1 0.4709 0.6936 0.7440 1 O O82 1 0.4778 0.8670 0.9244 1 O O83 1 0.4824 0.8245 0.2392 1 O O84 1 0.4839 0.6382 0.1334 1 O O85 1 0.4852 0.3705 0.5815 1 O O86 1 0.4891 0.6430 0.4198 1 O O87 1 0.4902 0.1564 0.0732 1 O O88 1 0.4970 0.8571 0.6384 1 O O89 1 0.5101 0.3361 0.2594 1 O O90 1 0.5156 0.1671 0.7567 1 O O91 1 0.5214 0.3582 0.8626 1 O O92 1 0.5265 0.3153 0.9709 1 O O93 1 0.5278 0.1178 0.3647 1 O O94 1 0.5459 0.1368 0.4732 1 O O95 1 0.6328 0.4923 0.9254 1 O O96 1 0.6447 0.8623 0.1362 1 O O97 1 0.6485 0.4968 0.6385 1 O O98 1 0.6533 0.8605 0.4224 1 O O99 1 0.6758 0.8272 0.7413 1 O O100 1 0.6802 0.8667 0.0174 1 O O101 1 0.6865 0.4891 0.2339 1 O O102 1 0.7047 0.4536 0.5212 1 O O103 1 0.7887 0.1685 0.1980 1 O O104 1 0.7891 0.1845 0.9177 1 O O105 1 0.7915 0.0209 0.6904 1 O O106 1 0.8025 0.0216 0.4162 1 O O107 1 0.8176 0.2429 0.3134 1 O O108 1 0.8200 0.9462 0.8107 1 O O109 1 0.8225 0.4901 0.7416 1 O O110 1 0.8271 0.6858 0.2389 1 O O111 1 0.8274 0.1794 0.5855 1 O O112 1 0.8341 0.9919 0.0865 1 O O113 1 0.8511 0.6949 0.5280 1 O O114 1 0.8525 0.6410 0.9197 1 O O115 1 0.8629 0.4527 0.0255 1 O O116 1 0.8683 0.4951 0.4206 1 O O117 1 0.8692 0.6429 0.6367 1 O O118 1 0.8804 0.4790 0.1339 1 O O119 1 0.9439 0.8203 0.3122 1 O O120 1 0.9574 0.2211 0.8116 1 O O121 1 0.9802 0.8134 0.5900 1 O O122 1 0.9912 0.1995 0.0861 1 ]
agm002378869
PTiYb
data_[Yb4Ti4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ti 1.5400 1.4000 0.8517 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9168] _cell_length_b [3.9168] _cell_length_c [15.4514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbTiP] _chemical_formula_sum '[Yb4 Ti4 P4]' _cell_volume [237.0470] _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 [ Yb Yb0 4 0.0000 0.0000 0.3278 1 Ti Ti1 4 0.0000 0.5000 0.0000 1 P P2 4 0.0000 0.0000 0.1144 1 ]
oqmd-6032085
AgMg3Rh2Y3
data_[Y3Mg3Ag1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4615] _cell_length_b [7.4615] _cell_length_c [4.0264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Y3Mg3AgRh2] _chemical_formula_sum '[Y3 Mg3 Ag1 Rh2]' _cell_volume [194.1331] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 3 0.0000 0.5797 0.0000 1 Mg Mg1 3 0.0000 0.2539 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.3333 0.6667 0.5000 1 ]
agm005942172
Ga3InPm3
data_[Pm12In4Ga12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4154] _cell_length_b [4.5071] _cell_length_c [14.6074] _cell_angle_alpha [90.0000] _cell_angle_beta [109.9981] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3InGa3] _chemical_formula_sum '[Pm12 In4 Ga12]' _cell_volume [706.2461] _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 [ Pm Pm0 4 0.0126 0.5000 0.3713 1 Pm Pm1 4 0.1099 0.5000 0.9279 1 Pm Pm2 4 0.2352 0.5000 0.2196 1 In In3 4 0.2306 0.0000 0.3948 1 Ga Ga4 4 0.0163 0.0000 0.2209 1 Ga Ga5 4 0.1051 0.0000 0.0753 1 Ga Ga6 4 0.1215 0.0000 0.5483 1 ]
agm006027670
Ag15Cd4In
data_[Cd4In1Ag15] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1775] _cell_length_b [4.1775] _cell_length_c [21.3027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd4InAg15] _chemical_formula_sum '[Cd4 In1 Ag15]' _cell_volume [371.7565] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.0000 0.0000 0.1999 1 Cd Cd1 2 0.0000 0.0000 0.4001 1 In In2 1 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.0000 0.5000 0.1004 1 Ag Ag4 4 0.0000 0.5000 0.3001 1 Ag Ag5 2 0.0000 0.5000 0.5000 1 Ag Ag6 2 0.5000 0.5000 0.2001 1 Ag Ag7 2 0.5000 0.5000 0.4002 1 Ag Ag8 1 0.5000 0.5000 0.0000 1 ]
agm003461834
Ga2LaZn4
data_[La2Zn8Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.2268] _cell_length_b [14.6204] _cell_length_c [4.1973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La(Zn2Ga)2] _chemical_formula_sum '[La2 Zn8 Ga4]' _cell_volume [259.3824] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.0000 0.1868 0.5000 1 Zn Zn2 4 0.0000 0.3076 0.0000 1 Ga Ga3 4 0.0000 0.4130 0.5000 1 ]
agm004885547
Be2CsF8Nd
data_[Cs3Nd3Be6F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Nd 1.1400 1.8500 1.2765 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.2873] _cell_length_b [5.2873] _cell_length_c [25.6827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CsNdBe2F8] _chemical_formula_sum '[Cs3 Nd3 Be6 F24]' _cell_volume [621.7736] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 -0.0000 0.0000 0.5000 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Be Be2 6 0.0000 0.0000 0.2562 1 F F3 18 0.0203 0.2876 0.7197 1 F F4 6 0.0000 0.0000 0.1982 1 ]
agm006035990
Ag8Se6Sr
data_[Sr3Ag24Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.3697] _cell_length_b [7.3697] _cell_length_c [21.9597] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sr(Ag4Se3)2] _chemical_formula_sum '[Sr3 Ag24 Se18]' _cell_volume [1032.8963] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Ag Ag1 18 0.0097 0.3116 0.1304 1 Ag Ag2 6 0.0000 0.0000 0.3359 1 Se Se3 18 0.0072 0.3611 0.9240 1 ]
agm005202006
CeGeORu
data_[Ce2Ge2Ru2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.1675] _cell_length_b [4.1675] _cell_length_c [7.8596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [CeGeRuO] _chemical_formula_sum '[Ce2 Ge2 Ru2 O2]' _cell_volume [136.5062] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.5000 0.3553 1 Ge Ge1 2 0.0000 0.5000 0.8410 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
agm002857694
AsIn2N
data_[In8As4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6570] _cell_length_b [5.6570] _cell_length_c [10.9083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [In2AsN] _chemical_formula_sum '[In8 As4 N4]' _cell_volume [349.0824] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 8 0.1843 0.2500 0.6250 1 As As1 4 0.0000 0.0000 0.0000 1 N N2 4 0.0000 0.0000 0.5000 1 ]
agm002854526
HfMn2Re
data_[Hf4Mn8Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mn 1.5500 1.4000 0.6483 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.9422] _cell_length_b [6.9422] _cell_length_c [5.3883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HfMn2Re] _chemical_formula_sum '[Hf4 Mn8 Re4]' _cell_volume [259.6813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Mn Mn1 8 0.2158 0.2500 0.1250 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm004419109
P2TeTl
data_[Tl3Te3P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0460] _cell_length_b [4.0460] _cell_length_c [19.7816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlTeP2] _chemical_formula_sum '[Tl3 Te3 P6]' _cell_volume [280.4497] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 -0.0000 -0.0000 0.5000 1 Te Te1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.2545 1 ]
oqmd-2132939
BeMnNiSn
data_[Mn4Be4Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9905] _cell_length_b [5.9905] _cell_length_c [5.9905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MnBeNiSn] _chemical_formula_sum '[Mn4 Be4 Ni4 Sn4]' _cell_volume [214.9735] _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 [ Mn Mn0 4 0.0000 0.0000 0.5000 1 Be Be1 4 0.2500 0.2500 0.7500 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Sn Sn3 4 0.0000 0.0000 0.0000 1 ]
agm005429397
Au4CaSc
data_[Ca4Sc4Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9300] _cell_length_b [7.9300] _cell_length_c [7.9300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaScAu4] _chemical_formula_sum '[Ca4 Sc4 Au16]' _cell_volume [498.6859] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.2500 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Au Au2 16 0.1251 0.1251 0.6251 1 ]
oqmd-3394896
B2CaCo
data_[Ca4Co4B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6695] _cell_length_b [5.6695] _cell_length_c [5.6695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaCoB2] _chemical_formula_sum '[Ca4 Co4 B8]' _cell_volume [182.2391] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2500 0.2500 0.7500 1 Co Co1 4 0.0000 0.0000 0.0000 1 B B2 4 0.0000 0.0000 0.5000 1 B B3 4 0.2500 0.2500 0.2500 1 ]