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agm003583288
ErLa3Tb7
data_[La3Tb7Er1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [7.1221] _cell_length_b [7.1221] _cell_length_c [8.7965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [La3Tb7Er] _chemical_formula_sum '[La3 Tb7 Er1]' _cell_volume [386.4177] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0013 0.5006 0.5562 1 La La1 3 0.1665 0.3331 0.2170 1 Tb Tb2 3 0.3319 0.1660 0.8770 1 Tb Tb3 1 0.3333 0.6667 0.8760 1 Er Er4 1 0.0000 0.0000 0.5582 1 ]
agm002723101
GePTc2
data_[Tc8Ge4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0131] _cell_length_b [6.0131] _cell_length_c [6.0131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tc2GeP] _chemical_formula_sum '[Tc8 Ge4 P4]' _cell_volume [217.4177] _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 [ Tc Tc0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
agm005400294
NdPd3Si3
data_[Nd2Si6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.5987] _cell_length_b [6.5987] _cell_length_c [6.5987] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Nd(SiPd)3] _chemical_formula_sum '[Nd2 Si6 Pd6]' _cell_volume [287.3249] _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 2 0.0000 0.0000 0.0000 1 Si Si1 6 0.0000 0.2500 0.5000 1 Pd Pd2 6 0.0000 0.5000 0.2500 1 ]
agm003326393
C2Dy7Te2
data_[Dy14Te4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Te 2.1000 1.4000 1.2933 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.7471] _cell_length_b [11.4430] _cell_length_c [7.6454] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4623] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy7(TeC)2] _chemical_formula_sum '[Dy14 Te4 C4]' _cell_volume [670.3920] _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 8 0.2364 0.3062 0.2079 1 Dy Dy1 4 0.0871 0.5000 0.8141 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Te Te3 4 0.0000 0.3159 0.5000 1 C C4 4 0.2146 0.5000 0.1194 1 ]
agm005414011
Ag2Cs2Ge
data_[Cs4Ag4Ge2] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2187] _cell_length_b [7.2187] _cell_length_c [7.9070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Cs2Ag2Ge] _chemical_formula_sum '[Cs4 Ag4 Ge2]' _cell_volume [412.0326] _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 4 0.0000 0.5000 0.2500 1 Ag Ag1 4 0.0000 0.0000 0.3280 1 Ge Ge2 2 0.0000 0.0000 0.0000 1 ]
oqmd-4773006
HgO3SmTl
data_[Sm4Tl4Hg4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6579] _cell_length_b [13.5224] _cell_length_c [9.0500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SmTlHgO3] _chemical_formula_sum '[Sm4 Tl4 Hg4 O12]' _cell_volume [447.6436] _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 [ Sm Sm0 4 0.0000 0.5000 0.0000 1 Tl Tl1 4 0.0000 0.1697 0.2500 1 Hg Hg2 4 0.0000 0.1434 0.7500 1 O O3 8 0.0000 0.1090 0.5263 1 O O4 4 0.0000 0.4525 0.7500 1 ]
mp-1198416
FeNaO14S2
data_[Na4Fe4S8O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.1945] _cell_length_b [10.8059] _cell_length_c [12.3783] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8025] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaFe(SO7)2] _chemical_formula_sum '[Na4 Fe4 S8 O56]' _cell_volume [1092.2380] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0849 0.2500 1 Fe Fe1 4 0.0000 0.5000 0.0000 1 S S2 8 0.2344 0.3448 0.1688 1 O O3 8 0.0081 0.4039 0.6175 1 O O4 8 0.0879 0.3624 0.0806 1 O O5 8 0.1183 0.1840 0.8875 1 O O6 8 0.1337 0.1373 0.4684 1 O O7 8 0.1833 0.2440 0.2360 1 O O8 8 0.2055 0.0644 0.5322 1 O O9 8 0.2378 0.0369 0.7730 1 ]
agm003465449
Ac2Au4In
data_[Ac4In2Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.1470] _cell_length_b [5.1470] _cell_length_c [16.2385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ac2InAu4] _chemical_formula_sum '[Ac4 In2 Au8]' _cell_volume [430.1843] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.3650 1 In In1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.1751 1 Au Au3 4 0.0000 0.5000 0.0000 1 ]
agm005461621
Au5Zn
data_[Zn1Au5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4930] _cell_length_b [5.4930] _cell_length_c [4.7255] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ZnAu5] _chemical_formula_sum '[Zn1 Au5]' _cell_volume [123.4790] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Au Au1 3 0.0000 0.5000 0.5000 1 Au Au2 2 0.3333 0.6667 0.0000 1 ]
agm006099332
Ag4LaLi6
data_[Li6La1Ag4] 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 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [7.6710] _cell_length_b [7.6710] _cell_length_c [4.2106] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [Li6LaAg4] _chemical_formula_sum '[Li6 La1 Ag4]' _cell_volume [214.5787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.2053 0.4105 0.5000 1 Li Li1 3 0.5330 0.0660 0.0000 1 La La2 1 0.0000 0.0000 0.0000 1 Ag Ag3 3 0.4040 0.2020 0.5000 1 Ag Ag4 1 0.3333 0.6667 0.0000 1 ]
agm005484173
InOsZr4
data_[Zr16In4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9481] _cell_length_b [7.9481] _cell_length_c [7.9481] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Zr4InOs] _chemical_formula_sum '[Zr16 In4 Os4]' _cell_volume [502.0968] _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 16 0.1264 0.3736 0.8736 1 In In1 4 0.2500 0.2500 0.2500 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
agm001359913
CaGaIrZn
data_[Ca4Zn4Ga4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4914] _cell_length_b [6.4914] _cell_length_c [6.4914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaZnGaIr] _chemical_formula_sum '[Ca4 Zn4 Ga4 Ir4]' _cell_volume [273.5315] _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 0.5000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Ga Ga2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm001812078
AcCuGd2
data_[Ac1Gd2Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Gd 1.2000 1.8000 1.0750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6427] _cell_length_b [3.6427] _cell_length_c [8.9225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AcGd2Cu] _chemical_formula_sum '[Ac1 Gd2 Cu1]' _cell_volume [118.3922] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.5000 1 Gd Gd1 2 0.0000 0.0000 0.1869 1 Cu Cu2 1 0.5000 0.5000 0.0000 1 ]
mp-995226
CH2O
data_[H32C16O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [9.6372] _cell_length_b [9.6372] _cell_length_c [6.4843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [H2CO] _chemical_formula_sum '[H32 C16 O16]' _cell_volume [602.2315] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ H H0 16 0.0387 0.3603 0.4468 1 H H1 16 0.1222 0.2192 0.1151 1 C C2 16 0.1462 0.3238 0.4697 1 O O3 16 0.1531 0.1770 0.4265 1 ]
agm003286626
Si2Y3
data_[Y6Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.3351] _cell_length_b [6.2681] _cell_length_c [8.7840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Y3Si2] _chemical_formula_sum '[Y6 Si4]' _cell_volume [238.6895] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.5000 0.1991 1 Y Y1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.0000 0.1971 0.5000 1 ]
agm002869189
NiOsSn2
data_[Ni4Sn8Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.2492] _cell_length_b [4.2492] _cell_length_c [17.3309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NiSn2Os] _chemical_formula_sum '[Ni4 Sn8 Os4]' _cell_volume [312.9212] _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 [ Ni Ni0 4 0.0000 0.0000 0.5000 1 Sn Sn1 8 0.2370 0.2500 0.6250 1 Os Os2 4 0.0000 0.0000 0.0000 1 ]
agm002621080
NbPb3V
data_[Nb1V1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.4909] _cell_length_b [5.4909] _cell_length_c [5.4909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NbVPb3] _chemical_formula_sum '[Nb1 V1 Pb3]' _cell_volume [165.5478] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.0000 0.0000 0.0000 1 V V1 1 0.5000 0.5000 0.5000 1 Pb Pb2 3 0.0000 0.0000 0.5000 1 ]
agm003997852
AuCrSr2
data_[Sr6Cr3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cr 1.6600 1.4000 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4477] _cell_length_b [4.4477] _cell_length_c [25.0340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2CrAu] _chemical_formula_sum '[Sr6 Cr3 Au3]' _cell_volume [428.8707] _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 6 0.0000 0.0000 0.2603 1 Cr Cr1 3 -0.0000 -0.0000 0.5000 1 Au Au2 3 0.0000 0.0000 0.0000 1 ]
agm004602929
As2Dy6SnTe3
data_[Dy12Sn2Te6As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7871] _cell_length_b [4.2617] _cell_length_c [8.6556] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy6SnTe3As2] _chemical_formula_sum '[Dy12 Sn2 Te6 As4]' _cell_volume [671.8827] _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 4 0.0084 0.0000 0.2470 1 Dy Dy1 4 0.1654 0.5000 0.1061 1 Dy Dy2 4 0.1745 0.5000 0.5672 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.1652 0.0000 0.8322 1 Te Te5 2 0.0000 0.5000 0.5000 1 As As6 4 0.1681 0.0000 0.3365 1 ]
agm004651448
Ca3MgP6Pa2
data_[Ca6Mg2Pa4P12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 Pa 1.5000 1.8000 1.0400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9977] _cell_length_b [12.1119] _cell_length_c [7.0429] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2791] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca3Mg(PaP3)2] _chemical_formula_sum '[Ca6 Mg2 Pa4 P12]' _cell_volume [563.4506] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.1641 0.5000 1 Ca Ca1 2 0.0000 0.5000 0.5000 1 Mg Mg2 2 0.0000 0.0000 0.0000 1 Pa Pa3 4 0.0000 0.3328 0.0000 1 P P4 8 0.2469 0.1709 0.2278 1 P P5 4 0.2345 0.5000 0.2294 1 ]
agm004816339
S4ScTb2Y
data_[Tb2Y1Sc1S4] 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 Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7140] _cell_length_b [3.8416] _cell_length_c [6.7326] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1203] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Tb2YScS4] _chemical_formula_sum '[Tb2 Y1 Sc1 S4]' _cell_volume [164.0707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.5000 0.5000 1 Tb Tb1 1 0.5000 0.0000 0.5000 1 Y Y2 1 0.5000 0.5000 0.0000 1 Sc Sc3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2385 0.5000 0.2378 1 S S5 2 0.2447 0.0000 0.7567 1 ]
agm002691197
CoLi2P
data_[Li8Co4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7499] _cell_length_b [5.7499] _cell_length_c [5.7499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2CoP] _chemical_formula_sum '[Li8 Co4 P4]' _cell_volume [190.1039] _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 8 0.2500 0.2500 0.2500 1 Co Co1 4 0.0000 0.0000 0.5000 1 P P2 4 0.0000 0.0000 0.0000 1 ]
agm001250965
Ag3Ga5O12
data_[Ga40Ag24O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.4402] _cell_length_b [12.4402] _cell_length_c [12.4402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ga5(AgO4)3] _chemical_formula_sum '[Ga40 Ag24 O96]' _cell_volume [1925.2079] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 24 0.0000 0.2500 0.3750 1 Ga Ga1 16 0.0000 0.0000 0.0000 1 Ag Ag2 24 0.0000 0.2500 0.1250 1 O O3 96 0.0268 0.5512 0.3504 1 ]
oqmd-7765098
AuErMg
data_[Er3Mg3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6211] _cell_length_b [7.6211] _cell_length_c [3.9749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ErMgAu] _chemical_formula_sum '[Er3 Mg3 Au3]' _cell_volume [199.9356] _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 [ Er Er0 3 0.0000 0.4097 0.5000 1 Mg Mg1 3 0.0000 0.7498 0.0000 1 Au Au2 2 0.3333 0.6667 0.0000 1 Au Au3 1 0.0000 0.0000 0.5000 1 ]
agm001456600
Ag2PbRhTc
data_[Tc1Ag2Rh1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1733] _cell_length_b [5.1733] _cell_length_c [4.5596] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TcAg2RhPb] _chemical_formula_sum '[Tc1 Ag2 Rh1 Pb1]' _cell_volume [122.0263] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tc Tc0 1 0.0000 0.0000 0.0000 1 Ag Ag1 2 0.0000 0.5000 0.0000 1 Rh Rh2 1 0.0000 0.0000 0.5000 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
agm002568065
BiP3Pd
data_[Bi1P3Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7410] _cell_length_b [4.7410] _cell_length_c [4.7410] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BiP3Pd] _chemical_formula_sum '[Bi1 P3 Pd1]' _cell_volume [106.5644] _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 [ Bi Bi0 1 0.5000 0.5000 0.5000 1 P P1 3 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 ]
agm004199057
CuInZr2
data_[Zr2In1Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.1710] _cell_length_b [3.1710] _cell_length_c [8.0572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Zr2InCu] _chemical_formula_sum '[Zr2 In1 Cu1]' _cell_volume [81.0173] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.9993 1 Zr Zr1 1 0.5000 0.5000 0.2822 1 In In2 1 0.5000 0.5000 0.7129 1 Cu Cu3 1 0.0000 0.0000 0.5056 1 ]
agm003693941
ErPr12Tb6
data_[Tb18Pr36Er3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.2598] _cell_length_b [12.2598] _cell_length_c [15.4240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb6Pr12Er] _chemical_formula_sum '[Tb18 Pr36 Er3]' _cell_volume [2007.6790] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 18 0.0172 0.4282 0.6876 1 Pr Pr1 18 0.0009 0.8282 0.1910 1 Pr Pr2 18 0.0478 0.8495 0.4162 1 Er Er3 3 0.0000 0.0000 0.0000 1 ]
agm005190642
SeTbTeTm
data_[Tb3Tm3Te3Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.0631] _cell_length_b [4.0631] _cell_length_c [21.9331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TbTmTeSe] _chemical_formula_sum '[Tb3 Tm3 Te3 Se3]' _cell_volume [313.5785] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 3 0.0000 0.0000 0.9708 1 Tm Tm1 3 0.0000 0.0000 0.1578 1 Te Te2 3 0.0000 0.0000 0.3984 1 Se Se3 3 0.0000 0.0000 0.5641 1 ]
agm001086959
AlPm2Ru
data_[Pm8Al4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2007] _cell_length_b [7.2007] _cell_length_c [7.2007] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2AlRu] _chemical_formula_sum '[Pm8 Al4 Ru4]' _cell_volume [373.3552] _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 0.2500 0.2500 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.0000 0.5000 1 ]
agm004259273
FeOsZn2
data_[Zn4Fe2Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.8885] _cell_length_b [2.6489] _cell_length_c [4.6443] _cell_angle_alpha [90.0000] _cell_angle_beta [99.7324] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn2FeOs] _chemical_formula_sum '[Zn4 Fe2 Os2]' _cell_volume [107.7753] _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 [ Zn Zn0 4 0.2487 0.0000 0.2452 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Os Os2 2 0.0000 0.0000 0.5000 1 ]
agm001686301
Br2HfSeSr
data_[Sr1Hf1Se1Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Se 2.5500 1.1500 1.0133 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.5840] _cell_length_b [5.5840] _cell_length_c [6.0302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrHfSeBr2] _chemical_formula_sum '[Sr1 Hf1 Se1 Br2]' _cell_volume [188.0300] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.0000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Br Br3 2 0.0000 0.5000 0.0000 1 ]
agm2000119176
Bi5Sb7
data_[Bi5Sb7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [8.4372] _cell_length_b [10.5397] _cell_length_c [18.5810] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [96.5472] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Bi5Sb7] _chemical_formula_sum '[Bi5 Sb7]' _cell_volume [1641.5440] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.0523 0.1392 0.5441 1 Bi Bi1 1 0.1464 0.7529 0.5565 1 Bi Bi2 1 0.3691 0.4133 0.5447 1 Bi Bi3 1 0.5760 0.6793 0.5339 1 Bi Bi4 1 0.7949 0.9777 0.4562 1 Sb Sb5 1 0.0292 0.4784 0.5201 1 Sb Sb6 1 0.0684 0.6702 0.4083 1 Sb Sb7 1 0.2965 0.0316 0.4556 1 Sb Sb8 1 0.4798 0.2788 0.4179 1 Sb Sb9 1 0.5752 0.1298 0.5361 1 Sb Sb10 1 0.7405 0.5595 0.4255 1 Sb Sb11 1 0.8717 0.8892 0.6010 1 ]
agm003617288
CdGa2Pm
data_[Pm3Cd3Ga6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4971] _cell_length_b [4.4971] _cell_length_c [15.5409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PmCdGa2] _chemical_formula_sum '[Pm3 Cd3 Ga6]' _cell_volume [272.1921] _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 [ Pm Pm0 3 -0.0000 -0.0000 0.0000 1 Cd Cd1 3 0.0000 0.0000 0.5000 1 Ga Ga2 6 0.0000 0.0000 0.2264 1 ]
oqmd-5111428
AcErMn
data_[Ac4Er4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Er 1.2400 1.7500 1.0300 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1644] _cell_length_b [7.1644] _cell_length_c [7.1644] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcErMn] _chemical_formula_sum '[Ac4 Er4 Mn4]' _cell_volume [367.7377] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Mn Mn2 4 0.2500 0.2500 0.7500 1 ]
agm001190340
Sm3Y
data_[Sm3Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.1104] _cell_length_b [5.1104] _cell_length_c [5.1104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sm3Y] _chemical_formula_sum '[Sm3 Y1]' _cell_volume [133.4614] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 3 0.0000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 ]
agm001075782
I4K2Mg
data_[K4Mg2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8586] _cell_length_b [5.8586] _cell_length_c [17.6625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2MgI4] _chemical_formula_sum '[K4 Mg2 I8]' _cell_volume [606.2393] _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 0.0000 0.3630 1 Mg Mg1 2 0.0000 0.0000 0.0000 1 I I2 4 0.0000 0.0000 0.1645 1 I I3 4 0.0000 0.5000 0.0000 1 ]
oqmd-8707928
InO6Pb2V
data_[V4In4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.0363] _cell_length_b [8.0363] _cell_length_c [8.0363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VIn(PbO3)2] _chemical_formula_sum '[V4 In4 Pb8 O24]' _cell_volume [518.9962] _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 4 0.0000 0.0000 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 Pb Pb2 8 0.2500 0.2500 0.2500 1 O O3 24 0.0000 0.0000 0.2652 1 ]
oqmd-2622497
CuHgTlZn
data_[Tl4Zn4Cu4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8867] _cell_length_b [6.8867] _cell_length_c [6.8867] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlZnCuHg] _chemical_formula_sum '[Tl4 Zn4 Cu4 Hg4]' _cell_volume [326.6139] _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 [ Tl Tl0 4 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.7500 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 Hg Hg3 4 0.0000 0.0000 0.5000 1 ]
agm004619323
As6Dy3ErNd2
data_[Nd4Dy6Er2As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.1521] _cell_length_b [4.1675] _cell_length_c [8.3289] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2588] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2Dy3ErAs6] _chemical_formula_sum '[Nd4 Dy6 Er2 As12]' _cell_volume [613.2795] _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 4 0.1656 0.0000 0.3318 1 Dy Dy1 4 0.1672 0.0000 0.8341 1 Dy Dy2 2 0.0000 0.5000 0.5000 1 Er Er3 2 0.0000 0.5000 0.0000 1 As As4 4 0.0026 0.0000 0.7532 1 As As5 4 0.1646 0.5000 0.5886 1 As As6 4 0.1657 0.5000 0.0761 1 ]
oqmd-4882765
BiPmV
data_[Pm4V4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2504] _cell_length_b [7.2504] _cell_length_c [7.2504] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmVBi] _chemical_formula_sum '[Pm4 V4 Bi4]' _cell_volume [381.1357] _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 0.2500 0.2500 0.2500 1 V V1 4 0.0000 0.0000 0.5000 1 Bi Bi2 4 0.0000 0.0000 0.0000 1 ]
agm004949429
HNi2NpO6
data_[Np1Ni2H1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2199] _cell_length_b [5.2779] _cell_length_c [5.6772] _cell_angle_alpha [64.4968] _cell_angle_beta [63.4484] _cell_angle_gamma [61.0503] _symmetry_Int_Tables_number [1] _chemical_formula_structural [NpNi2HO6] _chemical_formula_sum '[Np1 Ni2 H1 O6]' _cell_volume [117.7551] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Np Np0 1 0.6868 0.6828 0.9770 1 Ni Ni1 1 0.0117 0.9975 0.0230 1 Ni Ni2 1 0.4858 0.4648 0.5773 1 H H3 1 0.0742 0.2270 0.3117 1 O O4 1 0.0854 0.7447 0.7750 1 O O5 1 0.3068 0.6117 0.2330 1 O O6 1 0.4028 0.0855 0.7861 1 O O7 1 0.6399 0.8653 0.2368 1 O O8 1 0.7531 0.4104 0.7822 1 O O9 1 0.8920 0.2487 0.2827 1 ]
agm003669574
Er7LaSm4
data_[La2Sm8Er14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.1502] _cell_length_b [5.8937] _cell_length_c [12.6858] _cell_angle_alpha [90.0000] _cell_angle_beta [117.9389] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaSm4Er7] _chemical_formula_sum '[La2 Sm8 Er14]' _cell_volume [802.5454] _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 Sm Sm1 4 0.1321 0.5000 0.7760 1 Sm Sm2 4 0.2403 0.0000 0.6771 1 Er Er3 4 0.0621 0.0000 0.3272 1 Er Er4 4 0.1339 0.5000 0.5008 1 Er Er5 4 0.2107 0.0000 0.9230 1 Er Er6 2 0.0000 0.5000 0.0000 1 ]
agm005735726
AcHoTm4
data_[Ac1Ho1Tm4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.5250] _cell_length_b [5.6560] _cell_length_c [9.7631] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AcHoTm4] _chemical_formula_sum '[Ac1 Ho1 Tm4]' _cell_volume [194.6495] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 1 0.5000 0.5000 0.5000 1 Ho Ho1 1 0.5000 0.0000 0.0000 1 Tm Tm2 2 0.0000 0.0000 0.3250 1 Tm Tm3 2 0.0000 0.5000 0.1604 1 ]
agm005745206
CuGa6Pm2
data_[Pm8Ga24Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.9065] _cell_length_b [8.9065] _cell_length_c [8.9065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Pm2Ga6Cu] _chemical_formula_sum '[Pm8 Ga24 Cu4]' _cell_volume [706.5070] _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 0.2500 0.2500 0.2500 1 Ga Ga1 24 0.0000 0.0000 0.2816 1 Cu Cu2 4 0.0000 0.0000 0.0000 1 ]
agm004351591
RhTcTe
data_[Tc2Te2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1397] _cell_length_b [4.0046] _cell_length_c [8.1159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [TcTeRh] _chemical_formula_sum '[Tc2 Te2 Rh2]' _cell_volume [102.0429] _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 [ Tc Tc0 2 0.0000 0.0000 0.3404 1 Te Te1 2 0.0000 0.0000 0.6684 1 Rh Rh2 2 0.0000 0.0000 0.9912 1 ]
agm004325819
AsCo2Pt
data_[Co2As1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8303] _cell_length_b [3.5071] _cell_length_c [5.4366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Co2AsPt] _chemical_formula_sum '[Co2 As1 Pt1]' _cell_volume [53.9658] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 1 0.0000 0.0000 0.0112 1 Co Co1 1 0.5000 0.5000 0.2207 1 As As2 1 0.5000 0.5000 0.7834 1 Pt Pt3 1 0.0000 0.0000 0.4846 1 ]
oqmd-7099910
OPScSn
data_[Sc2Sn2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3807] _cell_length_b [4.3807] _cell_length_c [7.9144] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ScSnPO] _chemical_formula_sum '[Sc2 Sn2 P2 O2]' _cell_volume [151.8788] _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 [ Sc Sc0 2 0.0000 0.0000 0.5000 1 Sn Sn1 2 0.0000 0.5000 0.1129 1 P P2 2 0.0000 0.5000 0.6648 1 O O3 2 0.0000 0.0000 0.0000 1 ]
agm002688485
CuHg2K
data_[K4Cu4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5039] _cell_length_b [7.5039] _cell_length_c [7.5039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KCuHg2] _chemical_formula_sum '[K4 Cu4 Hg8]' _cell_volume [422.5276] _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 [ K K0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 Hg Hg2 8 0.2500 0.2500 0.2500 1 ]
oqmd-9836983
Cd2Rh4SnZr
data_[Zr1Cd2Sn1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4732] _cell_length_b [4.4732] _cell_length_c [6.7646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrCd2SnRh4] _chemical_formula_sum '[Zr1 Cd2 Sn1 Rh4]' _cell_volume [135.3589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1 Cd Cd1 1 0.0000 0.0000 0.5000 1 Cd Cd2 1 0.5000 0.5000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Rh Rh4 4 0.0000 0.5000 0.2446 1 ]
agm005177040
CeN5Nd2P
data_[Ce4Nd8P4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Nd 1.1400 1.8500 1.2765 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.7347] _cell_length_b [6.7347] _cell_length_c [10.7156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CeNd2PN5] _chemical_formula_sum '[Ce4 Nd8 P4 N20]' _cell_volume [486.0146] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.2500 1 Nd Nd1 8 0.1768 0.6768 0.5000 1 P P2 4 0.0000 0.5000 0.2500 1 N N3 16 0.1367 0.3633 0.3443 1 N N4 4 0.0000 0.0000 0.0000 1 ]
agm005148361
AgNa5O2Se
data_[Na5Ag1Se1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6242] _cell_length_b [4.6242] _cell_length_c [8.7774] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Na5AgSeO2] _chemical_formula_sum '[Na5 Ag1 Se1 O2]' _cell_volume [187.6876] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.2668 1 Na Na1 1 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 O O4 2 0.0000 0.0000 0.2338 1 ]
agm001738548
AuMnN2Te
data_[Mn1Te1Au1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8809] _cell_length_b [3.8809] _cell_length_c [7.6789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTeAuN2] _chemical_formula_sum '[Mn1 Te1 Au1 N2]' _cell_volume [115.6541] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Au Au2 1 0.0000 0.0000 0.0000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm003704696
Dy12Pm7Th
data_[Pm21Dy36Th3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.3084] _cell_length_b [12.3084] _cell_length_c [15.3494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm7Dy12Th] _chemical_formula_sum '[Pm21 Dy36 Th3]' _cell_volume [2013.8326] _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 [ Pm Pm0 18 0.0351 0.8511 0.8037 1 Pm Pm1 3 -0.0000 0.0000 0.5000 1 Dy Dy2 18 0.0137 0.5686 0.7011 1 Dy Dy3 18 0.0594 0.4729 0.0894 1 Th Th4 3 0.0000 0.0000 0.0000 1 ]
agm004821731
BiRb2Se4Tm
data_[Rb2Tm1Bi1Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Bi 2.0200 1.6000 1.0350 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4404] _cell_length_b [4.2689] _cell_length_c [8.3558] _cell_angle_alpha [90.0000] _cell_angle_beta [106.9855] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Rb2TmBiSe4] _chemical_formula_sum '[Rb2 Tm1 Bi1 Se4]' _cell_volume [253.8248] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.5000 0.5000 1 Rb Rb1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 Bi Bi3 1 0.0000 0.0000 0.0000 1 Se Se4 2 0.2436 0.5000 0.1993 1 Se Se5 2 0.2779 0.0000 0.8055 1 ]
agm001983799
KNdPb2
data_[K3Nd3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7549] _cell_length_b [3.7549] _cell_length_c [33.7552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [KNdPb2] _chemical_formula_sum '[K3 Nd3 Pb6]' _cell_volume [412.1551] _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 [ K K0 3 -0.0000 -0.0000 0.5000 1 Nd Nd1 3 0.0000 0.0000 0.0000 1 Pb Pb2 6 0.0000 0.0000 0.2546 1 ]
agm002422055
Be3NbTe
data_[Be3Nb1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5274] _cell_length_b [4.5274] _cell_length_c [4.5274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Be3NbTe] _chemical_formula_sum '[Be3 Nb1 Te1]' _cell_volume [92.8024] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Nb Nb1 1 0.0000 0.0000 0.0000 1 Te Te2 1 0.5000 0.5000 0.5000 1 ]
agm001613111
Cl2CsSeY
data_[Cs1Y1Se1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4533] _cell_length_b [5.4533] _cell_length_c [5.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsYSeCl2] _chemical_formula_sum '[Cs1 Y1 Se1 Cl2]' _cell_volume [164.2298] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 Cl Cl3 2 0.0000 0.5000 0.0000 1 ]
agm003240136
AlCo6Ta
data_[Ta8Al8Co48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.2112] _cell_length_b [10.2471] _cell_length_c [10.2241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TaAlCo6] _chemical_formula_sum '[Ta8 Al8 Co48]' _cell_volume [755.4975] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 4 0.0000 0.0000 0.2514 1 Ta Ta1 4 0.0000 0.2446 0.0000 1 Al Al2 4 0.0000 0.2419 0.5000 1 Al Al3 4 0.0000 0.5000 0.2490 1 Co Co4 16 0.2426 0.3737 0.3776 1 Co Co5 16 0.2454 0.3765 0.1270 1 Co Co6 8 0.0000 0.2520 0.2542 1 Co Co7 2 0.0000 0.0000 0.0000 1 Co Co8 2 0.0000 0.0000 0.5000 1 Co Co9 2 0.0000 0.5000 0.0000 1 Co Co10 2 0.0000 0.5000 0.5000 1 ]
agm003477839
Pa2PuTe5
data_[Pu4Pa8Te20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.1698] _cell_length_b [8.1698] _cell_length_c [14.1895] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [PuPa2Te5] _chemical_formula_sum '[Pu4 Pa8 Te20]' _cell_volume [947.0795] _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 [ Pu Pu0 4 0.0000 0.0000 0.2500 1 Pa Pa1 8 0.1439 0.3561 0.0000 1 Te Te2 16 0.1580 0.3420 0.3530 1 Te Te3 4 0.0000 0.0000 0.0000 1 ]
agm003732735
CRhV3
data_[V12Rh4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.1438] _cell_length_b [4.0642] _cell_length_c [7.3580] _cell_angle_alpha [90.0000] _cell_angle_beta [116.0728] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [V3RhC] _chemical_formula_sum '[V12 Rh4 C4]' _cell_volume [245.6115] _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 4 0.1156 0.0000 0.1951 1 V V1 4 0.1310 0.0000 0.6567 1 V V2 4 0.1350 0.5000 0.9325 1 Rh Rh3 4 0.1277 0.5000 0.4427 1 C C4 4 0.1224 0.0000 0.9257 1 ]
agm001664860
CaLaSY2
data_[Ca1La1Y2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3513] _cell_length_b [5.3513] _cell_length_c [5.7100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaLaY2S] _chemical_formula_sum '[Ca1 La1 Y2 S1]' _cell_volume [163.5125] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.5000 1 Y Y2 2 0.0000 0.5000 0.0000 1 S S3 1 0.0000 0.0000 0.0000 1 ]
agm005648378
InPuTh
data_[Pu4Th4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.3691] _cell_length_b [6.4548] _cell_length_c [9.3160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [PuThIn] _chemical_formula_sum '[Pu4 Th4 In4]' _cell_volume [322.8630] _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 [ Pu Pu0 4 0.0000 0.5000 0.1549 1 Th Th1 4 0.0000 0.0000 0.1813 1 In In2 4 0.0000 0.2577 0.5000 1 ]
agm004187064
KOs2W
data_[K1Os2W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.7780] _cell_length_b [3.7873] _cell_length_c [8.0650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [KOs2W] _chemical_formula_sum '[K1 Os2 W1]' _cell_volume [84.8510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.0000 1 Os Os1 2 0.0000 0.0000 0.3389 1 W W2 1 0.5000 0.5000 0.5000 1 ]
agm003882801
Mo2SbTe
data_[Sb1Te1Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7062] _cell_length_b [4.7062] _cell_length_c [3.3210] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbTeMo2] _chemical_formula_sum '[Sb1 Te1 Mo2]' _cell_volume [73.5548] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.5000 0.5000 0.5000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Mo Mo2 2 0.0000 0.5000 0.0000 1 ]
agm004141345
AlBaW2
data_[Ba2Al2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Al 1.6100 1.2500 0.6750 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8003] _cell_length_b [5.3824] _cell_length_c [11.1538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaAlW2] _chemical_formula_sum '[Ba2 Al2 W4]' _cell_volume [168.1140] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 W W2 4 0.0000 0.0000 0.2872 1 ]
agm006112910
HgPb6Sn12
data_[Sn36Hg3Pb18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.1774] _cell_length_b [12.1774] _cell_length_c [13.5162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Sn12HgPb6] _chemical_formula_sum '[Sn36 Hg3 Pb18]' _cell_volume [1735.7957] _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 [ Sn Sn0 18 0.0601 0.4734 0.7327 1 Sn Sn1 18 0.0967 0.2215 0.4207 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 Pb Pb3 18 0.0549 0.1965 0.7697 1 ]
agm002677597
BiGaOs2
data_[Ga4Bi4Os8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Bi 2.0200 1.6000 1.0350 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4554] _cell_length_b [6.4554] _cell_length_c [6.4554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaBiOs2] _chemical_formula_sum '[Ga4 Bi4 Os8]' _cell_volume [269.0093] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.0000 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Os Os2 8 0.2500 0.2500 0.2500 1 ]
agm006116687
BaBi6Pb5
data_[Ba2Bi12Pb10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [5.1498] _cell_length_b [10.3896] _cell_length_c [14.8890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BaBi6Pb5] _chemical_formula_sum '[Ba2 Bi12 Pb10]' _cell_volume [796.6313] _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 0.0000 1 Bi Bi1 8 0.0000 0.2610 0.1651 1 Bi Bi2 4 0.0000 0.2354 0.5000 1 Pb Pb3 4 0.0000 0.0000 0.3269 1 Pb Pb4 4 0.0000 0.5000 0.3190 1 Pb Pb5 2 0.0000 0.5000 0.0000 1 ]
agm005810664
Br2CTb2
data_[Tb6C3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 C 2.5500 0.7000 0.3000 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7249] _cell_length_b [3.7249] _cell_length_c [32.7497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tb2CBr2] _chemical_formula_sum '[Tb6 C3 Br6]' _cell_volume [393.5179] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.3753 1 C C1 3 0.0000 0.0000 0.0000 1 Br Br2 6 0.0000 0.0000 0.1037 1 ]
agm2000131418
Br6PaRb2
data_[Rb2Pa1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pa 1.5000 1.8000 1.0400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [8.5058] _cell_length_b [8.5058] _cell_length_c [18.2035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Rb2PaBr6] _chemical_formula_sum '[Rb2 Pa1 Br6]' _cell_volume [1140.5665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3333 0.6667 0.5000 1 Pa Pa1 1 0.0000 0.0000 0.5000 1 Br Br2 6 0.0000 0.2734 0.4120 1 ]
oqmd-8508003
AlAsI6
data_[Al4As4I24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [11.0412] _cell_length_b [11.0412] _cell_length_c [11.0412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlAsI6] _chemical_formula_sum '[Al4 As4 I24]' _cell_volume [1346.0086] _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 [ Al Al0 4 0.0000 0.0000 0.5000 1 As As1 4 0.2500 0.2500 0.7500 1 I I2 24 0.0034 0.2500 0.2500 1 ]
agm001256482
Ag3Ba12P5
data_[Ba96Ag24P40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [19.5859] _cell_length_b [19.5859] _cell_length_c [19.5859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Ba12Ag3P5] _chemical_formula_sum '[Ba96 Ag24 P40]' _cell_volume [7513.3386] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 96 0.0244 0.0587 0.6499 1 Ag Ag1 24 0.0000 0.2500 0.1250 1 P P2 24 0.0000 0.2500 0.3750 1 P P3 16 0.0000 0.0000 0.0000 1 ]
agm005137158
Cd5DyLa2Tb2
data_[La4Tb4Dy2Cd10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Dy 1.2200 1.7500 1.1310 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.7312] _cell_length_b [10.7312] _cell_length_c [4.8113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La2Tb2DyCd5] _chemical_formula_sum '[La4 Tb4 Dy2 Cd10]' _cell_volume [554.0592] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.1238 0.6238 0.0000 1 La La1 4 0.1754 0.3246 0.0000 1 Dy Dy2 2 0.0000 0.0000 0.0000 1 Cd Cd3 8 0.0670 0.8061 0.5000 1 Cd Cd4 2 0.0000 0.5000 0.5000 1 ]
agm004538490
Ba2Pd3RhSb4
data_[Ba2Sb4Pd3Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.7727] _cell_length_b [4.7727] _cell_length_c [10.8582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Ba2Sb4Pd3Rh] _chemical_formula_sum '[Ba2 Sb4 Pd3 Rh1]' _cell_volume [247.3309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.7460 1 Sb Sb1 2 0.0000 0.5000 0.3816 1 Sb Sb2 1 0.0000 0.0000 0.0000 1 Sb Sb3 1 0.5000 0.5000 0.0000 1 Pd Pd4 2 0.0000 0.5000 0.1272 1 Pd Pd5 1 0.0000 0.0000 0.5000 1 Rh Rh6 1 0.5000 0.5000 0.5000 1 ]
agm003708740
Er3MgTb
data_[Tb2Er6Mg2] 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 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.6807] _cell_length_b [10.3220] _cell_length_c [8.1177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TbEr3Mg] _chemical_formula_sum '[Tb2 Er6 Mg2]' _cell_volume [308.4083] _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 0.5000 0.0584 1 Er Er1 4 0.0000 0.2463 0.7337 1 Er Er2 2 0.0000 0.5000 0.4419 1 Mg Mg3 2 0.0000 0.0000 0.2527 1 ]
agm004278277
Mg2MnSc
data_[Mg4Sc2Mn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3395] _cell_length_b [4.7946] _cell_length_c [10.0872] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Mg2ScMn] _chemical_formula_sum '[Mg4 Sc2 Mn2]' _cell_volume [161.5080] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.2731 1 Sc Sc1 2 0.0000 0.5000 0.5000 1 Mn Mn2 2 0.0000 0.5000 0.0000 1 ]
agm003507438
Na7O2P
data_[Na14P2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.4366] _cell_length_b [11.6757] _cell_length_c [4.5156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Na7PO2] _chemical_formula_sum '[Na14 P2 O4]' _cell_volume [392.0753] _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 8 0.1812 0.1362 0.5000 1 Na Na1 4 0.0000 0.2807 0.0000 1 Na Na2 2 0.0000 0.5000 0.5000 1 P P3 2 0.0000 0.0000 0.0000 1 O O4 4 0.0000 0.3084 0.5000 1 ]
agm001168931
Al12Cr5Tc3
data_[Al96Cr40Tc24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [14.9201] _cell_length_b [14.9201] _cell_length_c [14.9201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Al12Cr5Tc3] _chemical_formula_sum '[Al96 Cr40 Tc24]' _cell_volume [3321.3466] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 96 0.0034 0.0797 0.6508 1 Cr Cr1 24 0.0000 0.2500 0.3750 1 Cr Cr2 16 0.0000 0.0000 0.0000 1 Tc Tc3 24 0.0000 0.2500 0.1250 1 ]
agm005631675
Pm2PrSc
data_[Pm4Pr2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6431] _cell_length_b [11.5300] _cell_length_c [6.1773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Pm2PrSc] _chemical_formula_sum '[Pm4 Pr2 Sc2]' _cell_volume [259.4819] _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 4 0.0000 0.2411 0.9235 1 Pr Pr1 2 0.0000 0.0000 0.5738 1 Sc Sc2 2 0.0000 0.5000 0.5793 1 ]
agm001298413
AgGaNaPt
data_[Na4Ga4Ag4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4573] _cell_length_b [6.4573] _cell_length_c [6.4573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaGaAgPt] _chemical_formula_sum '[Na4 Ga4 Ag4 Pt4]' _cell_volume [269.2459] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 Ag Ag2 4 0.2500 0.2500 0.7500 1 Pt Pt3 4 0.2500 0.2500 0.2500 1 ]
agm001179350
Ag4HoMg
data_[Ho4Mg4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9011] _cell_length_b [7.9011] _cell_length_c [7.9011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoMgAg4] _chemical_formula_sum '[Ho4 Mg4 Ag16]' _cell_volume [493.2408] _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 4 0.2500 0.2500 0.7500 1 Mg Mg1 4 0.0000 0.0000 0.0000 1 Ag Ag2 16 0.1253 0.1253 0.3747 1 ]
agm005684725
Ce5In3Tl3
data_[Ce5Tl3In3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [10.7520] _cell_length_b [10.7520] _cell_length_c [3.3333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ce5(TlIn)3] _chemical_formula_sum '[Ce5 Tl3 In3]' _cell_volume [333.7200] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.3467 0.5000 1 Ce Ce1 2 0.3333 0.6667 0.5000 1 Tl Tl2 3 0.0000 0.6036 0.0000 1 In In3 3 0.0000 0.8410 0.5000 1 ]
mp-776208
Fe2Mn3NbO24P6
data_[Mn9Nb3Fe6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.7440] _cell_length_b [8.7440] _cell_length_c [21.0430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Mn3NbFe2(PO4)6] _chemical_formula_sum '[Mn9 Nb3 Fe6 P18 O72]' _cell_volume [1393.3368] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 3 0.0000 0.0000 0.1456 1 Mn Mn1 3 0.0000 0.0000 0.3566 1 Mn Mn2 3 0.0000 0.0000 0.6434 1 Nb Nb3 3 0.0000 0.0000 0.8575 1 Fe Fe4 3 0.0000 0.0000 0.0054 1 Fe Fe5 3 0.0000 0.0000 0.5004 1 P P6 9 0.0002 0.7028 0.7481 1 P P7 9 0.0057 0.2948 0.2505 1 O O8 9 0.0011 0.2015 0.3116 1 O O9 9 0.0017 0.2002 0.1891 1 O O10 9 0.0094 0.8167 0.8080 1 O O11 9 0.0140 0.1830 0.9216 1 O O12 9 0.0211 0.8328 0.4266 1 O O13 9 0.1336 0.6668 0.3550 1 O O14 9 0.1678 0.4846 0.2430 1 O O15 9 0.1681 0.6846 0.7437 1 ]
agm004584612
Ca2Na2Se6U
data_[Na4Ca4U2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ca 1.0000 1.8000 1.1400 U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3098] _cell_length_b [12.3543] _cell_length_c [7.3783] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3156] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Ca2USe6] _chemical_formula_sum '[Na4 Ca4 U2 Se12]' _cell_volume [628.8099] _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 0.1720 0.0000 1 Ca Ca1 4 0.0000 0.3344 0.5000 1 U U2 2 0.0000 0.0000 0.5000 1 Se Se3 8 0.2298 0.1547 0.7265 1 Se Se4 4 0.2288 0.0000 0.2763 1 ]
agm002526280
LaMn3Mo
data_[La1Mn3Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7376] _cell_length_b [4.7376] _cell_length_c [4.7376] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaMn3Mo] _chemical_formula_sum '[La1 Mn3 Mo1]' _cell_volume [106.3372] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 Mn Mn1 3 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 ]
agm003576456
Au6Li3Pd
data_[Li12Pd4Au24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [9.8473] _cell_length_b [13.3044] _cell_length_c [5.2477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Li3PdAu6] _chemical_formula_sum '[Li12 Pd4 Au24]' _cell_volume [687.5114] _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 8 0.1828 0.1001 0.4416 1 Li Li1 4 0.0000 0.3700 0.1362 1 Pd Pd2 4 0.0000 0.1786 0.1366 1 Au Au3 8 0.1436 0.4614 0.5948 1 Au Au4 8 0.2487 0.2097 0.8677 1 Au Au5 4 0.0000 0.0336 0.7716 1 Au Au6 4 0.0000 0.2580 0.6326 1 ]
agm001317673
NiTbYZn
data_[Tb4Y4Zn4Ni4] 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 Zn 1.6500 1.3500 0.8800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9707] _cell_length_b [6.9707] _cell_length_c [6.9707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbYZnNi] _chemical_formula_sum '[Tb4 Y4 Zn4 Ni4]' _cell_volume [338.7107] _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 0.2500 0.2500 0.2500 1 Y Y1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Ni Ni3 4 0.0000 0.0000 0.0000 1 ]
agm001169688
Ag4InLu
data_[Lu4In4Ag16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8707] _cell_length_b [7.8707] _cell_length_c [7.8707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuInAg4] _chemical_formula_sum '[Lu4 In4 Ag16]' _cell_volume [487.5729] _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 In In1 4 0.0000 0.0000 0.0000 1 Ag Ag2 16 0.1249 0.1249 0.6249 1 ]
agm2000003110
FNa
data_[Na2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.1615] _cell_length_b [3.1615] _cell_length_c [19.5825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaF] _chemical_formula_sum '[Na2 F2]' _cell_volume [195.7339] _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 2 0.5000 0.5000 0.3830 1 F F1 2 0.0000 0.0000 0.3830 1 ]
agm003630708
F2ITe
data_[Te4I4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 I 2.6600 1.4000 1.2733 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1340] _cell_length_b [4.8902] _cell_length_c [14.7733] _cell_angle_alpha [90.0000] _cell_angle_beta [118.3189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TeIF2] _chemical_formula_sum '[Te4 I4 F8]' _cell_volume [453.7100] _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 [ Te Te0 4 0.1959 0.5426 0.9078 1 I I1 4 0.2437 0.2277 0.7368 1 F F2 4 0.1779 0.7144 0.0234 1 F F3 4 0.4083 0.2164 0.5133 1 ]
agm004035588
Cr2CuRu
data_[Cr2Cu1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.5896] _cell_length_b [2.5896] _cell_length_c [7.5012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Cr2CuRu] _chemical_formula_sum '[Cr2 Cu1 Ru1]' _cell_volume [50.3013] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.9981 1 Cr Cr1 1 0.5000 0.5000 0.2445 1 Cu Cu2 1 0.0000 0.0000 0.4941 1 Ru Ru3 1 0.5000 0.5000 0.7633 1 ]
agm004257072
FeKMn2
data_[K1Mn2Fe1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [2.8081] _cell_length_b [3.4154] _cell_length_c [7.9271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [KMn2Fe] _chemical_formula_sum '[K1 Mn2 Fe1]' _cell_volume [76.0258] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.7371 1 Mn Mn1 1 0.0000 0.0000 0.1010 1 Mn Mn2 1 0.5000 0.5000 0.2628 1 Fe Fe3 1 0.0000 0.0000 0.3991 1 ]
agm004916591
H8Pt2RuU
data_[U1H8Ru1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0615] _cell_length_b [5.0615] _cell_length_c [5.2876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [UH8RuPt2] _chemical_formula_sum '[U1 H8 Ru1 Pt2]' _cell_volume [117.3133] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 1 0.0000 0.0000 0.5000 1 H H1 6 0.1833 0.8167 0.8611 1 H H2 2 0.3333 0.6667 0.3163 1 Ru Ru3 1 0.0000 0.0000 0.0000 1 Pt Pt4 2 0.3333 0.6667 0.6211 1 ]
agm006042514
B4Mn4U
data_[U2Mn8B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [5.0894] _cell_length_b [5.0894] _cell_length_c [6.9341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [U(MnB)4] _chemical_formula_sum '[U2 Mn8 B8]' _cell_volume [179.6038] _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 [ U U0 2 0.0000 0.0000 0.0000 1 Mn Mn1 8 0.0000 0.2412 0.3605 1 B B2 8 0.0000 0.3301 0.6533 1 ]
agm001326612
AuCaCdPr
data_[Ca4Pr4Cd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5301] _cell_length_b [7.5301] _cell_length_c [7.5301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPrCdAu] _chemical_formula_sum '[Ca4 Pr4 Cd4 Au4]' _cell_volume [426.9713] _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 0.5000 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.2500 1 Au Au3 4 0.2500 0.2500 0.7500 1 ]
agm004162923
LaSb
data_[La2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.4913] _cell_length_b [3.4913] _cell_length_c [12.5740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LaSb] _chemical_formula_sum '[La2 Sb2]' _cell_volume [132.7306] _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 0.3333 0.6667 0.1331 1 Sb Sb1 2 0.3333 0.6667 0.6486 1 ]
oqmd-7700366
CdRbTe3Tm
data_[Rb4Tm4Cd4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.4882] _cell_length_b [4.4796] _cell_length_c [9.9483] _cell_angle_alpha [90.0000] _cell_angle_beta [102.5567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [RbTmCdTe3] _chemical_formula_sum '[Rb4 Tm4 Cd4 Te12]' _cell_volume [847.7016] _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 [ Rb Rb0 4 0.1447 0.0000 0.0669 1 Tm Tm1 4 0.1740 0.0000 0.5783 1 Cd Cd2 4 0.0154 0.5000 0.7188 1 Te Te3 4 0.1667 0.5000 0.3664 1 Te Te4 4 0.1680 0.5000 0.7825 1 Te Te5 2 0.0000 0.0000 0.5000 1 Te Te6 2 0.0000 0.5000 0.0000 1 ]
agm003295712
PSr2
data_[Sr8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [4.4698] _cell_length_b [7.6881] _cell_length_c [14.9459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr2P] _chemical_formula_sum '[Sr8 P4]' _cell_volume [513.5985] _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 8 0.0000 0.1661 0.8950 1 P P1 4 0.0000 0.0000 0.5000 1 ]
agm004191701
NbPtTi2
data_[Ti4Nb2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7632] _cell_length_b [4.9323] _cell_length_c [10.4467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ti2NbPt] _chemical_formula_sum '[Ti4 Nb2 Pt2]' _cell_volume [142.3748] _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 [ Ti Ti0 4 0.0000 0.0000 0.2619 1 Nb Nb1 2 0.0000 0.0000 0.0000 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]