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agm002914702
Ca2TiY2
data_[Ca4Y4Ti2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Y 1.2200 1.8000 1.0400 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2426] _cell_length_b [4.2426] _cell_length_c [18.2267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Y2Ti] _chemical_formula_sum '[Ca4 Y4 Ti2]' _cell_volume [328.0709] _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 0.5000 0.2500 1 Y Y1 4 0.0000 0.0000 0.4138 1 Ti Ti2 2 0.0000 0.0000 0.0000 1 ]
agm001604367
SeTc2TeTl
data_[Tl1Tc2Te1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Tc 1.9000 1.3500 0.7417 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9794] _cell_length_b [4.9794] _cell_length_c [6.0138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlTc2TeSe] _chemical_formula_sum '[Tl1 Tc2 Te1 Se1]' _cell_volume [149.1093] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.5000 1 Tc Tc1 2 0.0000 0.5000 0.0000 1 Te Te2 1 0.0000 0.0000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
agm003733267
GeHLa4
data_[La8Ge2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ge 2.0100 1.2500 0.7700 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.3117] _cell_length_b [7.3545] _cell_length_c [7.3833] _cell_angle_alpha [105.2845] _cell_angle_beta [91.3577] _cell_angle_gamma [114.5126] _symmetry_Int_Tables_number [2] _chemical_formula_structural [La4GeH] _chemical_formula_sum '[La8 Ge2 H2]' _cell_volume [344.4377] _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 0.0373 0.2844 0.1630 1 La La1 2 0.2170 0.2576 0.6517 1 La La2 2 0.3341 0.7845 0.5380 1 La La3 2 0.4895 0.7951 0.0080 1 Ge Ge4 2 0.2057 0.9652 0.2416 1 H H5 1 0.0000 0.5000 0.5000 1 H H6 1 0.5000 0.5000 0.0000 1 ]
agm004777844
LiPr2RbSe4
data_[Rb4Li4Pr8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3673] _cell_length_b [14.6522] _cell_length_c [15.0442] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbLi(PrSe2)2] _chemical_formula_sum '[Rb4 Li4 Pr8 Se16]' _cell_volume [962.6874] _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 0.0000 0.1069 0.7500 1 Li Li1 4 0.0000 0.1651 0.2500 1 Pr Pr2 8 0.0000 0.3660 0.5607 1 Se Se3 8 0.0000 0.2618 0.1098 1 Se Se4 4 0.0000 0.0000 0.0000 1 Se Se5 4 0.0000 0.4239 0.7500 1 ]
agm004366178
BeBr2Ir
data_[Be2Ir2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9600] _cell_length_b [3.3699] _cell_length_c [7.9366] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5953] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [BeIrBr2] _chemical_formula_sum '[Be2 Ir2 Br4]' _cell_volume [185.9576] _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 [ Be Be0 2 0.2283 0.5000 0.5603 1 Ir Ir1 2 0.4411 0.0000 0.6669 1 Br Br2 2 0.0137 0.0000 0.9041 1 Br Br3 2 0.3169 0.0000 0.3687 1 ]
oqmd-5067133
CdIn2W
data_[Cd4In8W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9559] _cell_length_b [6.9559] _cell_length_c [6.9559] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdIn2W] _chemical_formula_sum '[Cd4 In8 W4]' _cell_volume [336.5652] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 In In1 4 0.0000 0.0000 0.0000 1 In In2 4 0.2500 0.2500 0.2500 1 W W3 4 0.0000 0.0000 0.5000 1 ]
agm001289170
GeLaTbTl
data_[La4Tb4Tl4Ge4] 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 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5829] _cell_length_b [7.5829] _cell_length_c [7.5829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaTbTlGe] _chemical_formula_sum '[La4 Tb4 Tl4 Ge4]' _cell_volume [436.0257] _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 [ La La0 4 0.0000 0.0000 0.0000 1 Tb Tb1 4 0.0000 0.0000 0.5000 1 Tl Tl2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.2500 0.2500 0.7500 1 ]
agm004737254
Ca4CeN8U3
data_[Ca12Ce3U9N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ce 1.1200 1.8500 1.0800 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [7.0395] _cell_length_b [7.0395] _cell_length_c [17.1404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca4CeU3N8] _chemical_formula_sum '[Ca12 Ce3 U9 N24]' _cell_volume [735.5864] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 9 0.0000 0.5000 0.5000 1 Ca Ca1 3 -0.0000 -0.0000 0.5000 1 Ce Ce2 3 -0.0000 -0.0000 0.0000 1 U U3 9 0.0000 0.5000 0.0000 1 N N4 18 0.0170 0.5085 0.2620 1 N N5 6 0.0000 0.0000 0.2614 1 ]
agm005132782
Np2Ru5Si2U
data_[Np4U2Si4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.9270] _cell_length_b [9.9270] _cell_length_c [3.4665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Np2USi2Ru5] _chemical_formula_sum '[Np4 U2 Si4 Ru10]' _cell_volume [341.6102] _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 [ Np Np0 4 0.1715 0.3285 0.0000 1 U U1 2 0.0000 0.0000 0.0000 1 Si Si2 4 0.1254 0.6254 0.0000 1 Ru Ru3 8 0.0702 0.7895 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
agm005762541
HfLiZn5
data_[Li2Hf2Zn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.4841] _cell_length_b [7.5622] _cell_length_c [5.9086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [LiHfZn5] _chemical_formula_sum '[Li2 Hf2 Zn10]' _cell_volume [245.0396] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Zn Zn2 8 0.2500 0.2500 0.2524 1 Zn Zn3 2 0.0000 0.0000 0.5000 1 ]
agm004502432
Au12Ga3SmSr2
data_[Sr6Sm3Ga9Au36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.9380] _cell_length_b [6.9380] _cell_length_c [31.0192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr2Sm(GaAu4)3] _chemical_formula_sum '[Sr6 Sm3 Ga9 Au36]' _cell_volume [1293.0910] _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 0.3630 1 Sm Sm1 3 0.0000 0.0000 0.0000 1 Ga Ga2 9 0.0000 0.5000 0.5000 1 Au Au3 18 0.0484 0.5242 0.3931 1 Au Au4 18 0.0620 0.5310 0.1233 1 ]
agm001457318
Be2NOZn
data_[Be2Zn1N1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3845] _cell_length_b [4.3845] _cell_length_c [3.5077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Be2ZnNO] _chemical_formula_sum '[Be2 Zn1 N1 O1]' _cell_volume [67.4333] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.5000 0.0000 1 Zn Zn1 1 0.0000 0.0000 0.0000 1 N N2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.5000 1 ]
agm001703162
AgFI2N
data_[Ag1I2N1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3766] _cell_length_b [6.3766] _cell_length_c [3.3566] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgI2NF] _chemical_formula_sum '[Ag1 I2 N1 F1]' _cell_volume [136.4851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.5000 0.5000 0.5000 1 I I1 2 0.0000 0.5000 0.0000 1 N N2 1 0.0000 0.0000 0.5000 1 F F3 1 0.0000 0.0000 0.0000 1 ]
agm006066330
Cu4ErNd2
data_[Nd4Er2Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.6402] _cell_length_b [4.6954] _cell_length_c [5.0529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0560] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd2ErCu4] _chemical_formula_sum '[Nd4 Er2 Cu8]' _cell_volume [299.8935] _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 0.1943 0.5000 0.2423 1 Er Er1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.0584 0.5000 0.7198 1 Cu Cu3 4 0.0975 0.0000 0.5044 1 ]
agm002949178
BrHg2V2
data_[V4Hg4Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1649] _cell_length_b [4.1649] _cell_length_c [12.7145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [V2Hg2Br] _chemical_formula_sum '[V4 Hg4 Br2]' _cell_volume [220.5482] _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 [ V V0 4 0.0000 0.0000 0.4269 1 Hg Hg1 4 0.0000 0.5000 0.2500 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
agm001348142
AgEuNdNi
data_[Nd4Eu4Ni4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Eu 1.2000 1.8500 1.1985 Ni 1.9100 1.3500 0.7400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2856] _cell_length_b [7.2856] _cell_length_c [7.2856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdEuNiAg] _chemical_formula_sum '[Nd4 Eu4 Ni4 Ag4]' _cell_volume [386.7245] _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 [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
agm005403515
PbPt3Si3
data_[Si6Pt6Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.6744] _cell_length_b [6.6744] _cell_length_c [6.6744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [Si3Pt3Pb] _chemical_formula_sum '[Si6 Pt6 Pb2]' _cell_volume [297.3325] _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 [ Si Si0 6 0.0000 0.5000 0.2500 1 Pt Pt1 6 0.0000 0.2500 0.5000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
agm003849159
BeClLi2
data_[Li4Be2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5238] _cell_length_b [7.4954] _cell_length_c [2.9452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li2BeCl] _chemical_formula_sum '[Li4 Be2 Cl2]' _cell_volume [121.9376] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.0000 1 Be Be1 2 0.0000 0.5000 0.5000 1 Cl Cl2 2 0.0000 0.0000 0.5000 1 ]
agm002331986
CdHgU
data_[U3Cd3Hg3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.0087] _cell_length_b [9.0087] _cell_length_c [3.0116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [UCdHg] _chemical_formula_sum '[U3 Cd3 Hg3]' _cell_volume [211.6670] _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 [ U U0 3 0.0000 0.6411 0.0000 1 Cd Cd1 3 0.0000 0.3096 0.5000 1 Hg Hg2 2 0.3333 0.6667 0.5000 1 Hg Hg3 1 0.0000 0.0000 0.0000 1 ]
agm006100204
Ho5PrY8
data_[Pr2Y16Ho10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [9.5190] _cell_length_b [9.5190] _cell_length_c [10.2526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [PrY8Ho5] _chemical_formula_sum '[Pr2 Y16 Ho10]' _cell_volume [928.9982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7500 1 Y Y1 8 0.0719 0.6784 0.1012 1 Y Y2 8 0.0853 0.8270 0.7532 1 Ho Ho3 8 0.1114 0.7897 0.4274 1 Ho Ho4 2 0.0000 0.0000 0.0000 1 ]
mp-1206151
CeMnSn2
data_[Ce4Mn4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5884] _cell_length_b [18.0910] _cell_length_c [4.7837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeMnSn2] _chemical_formula_sum '[Ce4 Mn4 Sn8]' _cell_volume [397.0896] _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 0.3897 0.7500 1 Mn Mn1 4 0.0000 0.1836 0.7500 1 Sn Sn2 4 0.0000 0.0437 0.7500 1 Sn Sn3 4 0.0000 0.2472 0.2500 1 ]
agm005046601
BrO4SiU
data_[U4Si4Br4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.0354] _cell_length_b [6.8054] _cell_length_c [6.7037] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9926] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [USiBrO4] _chemical_formula_sum '[U4 Si4 Br4 O16]' _cell_volume [440.1039] _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 [ U U0 4 0.2475 0.5000 0.8417 1 Si Si1 4 0.1382 0.5000 0.2673 1 Br Br2 4 0.0144 0.0000 0.7588 1 O O3 8 0.1983 0.3128 0.1586 1 O O4 4 0.0317 0.5000 0.7890 1 O O5 4 0.2018 0.5000 0.5199 1 ]
agm003387384
As2HfTi2
data_[Hf4Ti8As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.4999] _cell_length_b [10.0494] _cell_length_c [5.1454] _cell_angle_alpha [90.0000] _cell_angle_beta [120.6168] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Hf(TiAs)2] _chemical_formula_sum '[Hf4 Ti8 As8]' _cell_volume [378.2386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.4005 0.2500 1 Ti Ti1 8 0.1820 0.0940 0.9849 1 As As2 4 0.0000 0.1248 0.2500 1 As As3 4 0.0000 0.3135 0.7500 1 ]
agm004854949
NaS4Sn2Y
data_[Na1Y1Sn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9892] _cell_length_b [4.0604] _cell_length_c [7.1253] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3539] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaY(SnS2)2] _chemical_formula_sum '[Na1 Y1 Sn2 S4]' _cell_volume [191.9220] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.5000 0.5000 1 Sn Sn3 1 0.5000 0.0000 0.5000 1 S S4 2 0.2349 0.5000 0.2327 1 S S5 2 0.2390 0.0000 0.7583 1 ]
oqmd-6292263
Br2Fe2MnO6Te2
data_[Mn2Fe4Te4Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.6331] _cell_length_b [6.5089] _cell_length_c [8.0368] _cell_angle_alpha [90.0000] _cell_angle_beta [112.5857] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [MnFe2Te2(BrO3)2] _chemical_formula_sum '[Mn2 Fe4 Te4 Br4 O12]' _cell_volume [465.2609] _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 [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Fe Fe1 4 0.0700 0.0000 0.8422 1 Te Te2 4 0.1570 0.5000 0.7223 1 Br Br3 4 0.2236 0.0000 0.6337 1 O O4 8 0.0851 0.3053 0.8489 1 O O5 4 0.1384 0.0000 0.1275 1 ]
agm005760773
CdLa6Tb
data_[La6Tb1Cd1] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1298] _cell_length_b [5.1298] _cell_length_c [10.3581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La6TbCd] _chemical_formula_sum '[La6 Tb1 Cd1]' _cell_volume [272.5687] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 4 0.0000 0.5000 0.2532 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 La La2 1 0.5000 0.5000 0.0000 1 La La3 1 0.5000 0.5000 0.5000 1 Cd Cd4 1 0.0000 0.0000 0.5000 1 ]
agm004809021
In4LaTbTm2
data_[La3Tb3Tm6In12] 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 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3583] _cell_length_b [5.3583] _cell_length_c [26.3675] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTb(TmIn2)2] _chemical_formula_sum '[La3 Tb3 Tm6 In12]' _cell_volume [655.6350] _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 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Tm Tm2 6 0.0000 0.0000 0.2497 1 In In3 6 0.0000 0.0000 0.1271 1 In In4 6 0.0000 0.0000 0.3773 1 ]
agm005990632
Al3Au6Zn
data_[Al6Zn2Au12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [9.0079] _cell_length_b [4.0751] _cell_length_c [10.7431] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7556] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Al3ZnAu6] _chemical_formula_sum '[Al6 Zn2 Au12]' _cell_volume [363.6625] _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 [ Al Al0 2 0.1208 0.2500 0.9933 1 Al Al1 2 0.3280 0.7500 0.4650 1 Al Al2 2 0.3850 0.2500 0.8747 1 Zn Zn3 2 0.0375 0.2500 0.6844 1 Au Au4 2 0.0178 0.7500 0.8352 1 Au Au5 2 0.1278 0.2500 0.4663 1 Au Au6 2 0.2195 0.7500 0.1888 1 Au Au7 2 0.2448 0.7500 0.7001 1 Au Au8 2 0.4225 0.2500 0.1232 1 Au Au9 2 0.4565 0.2500 0.6362 1 ]
agm005416628
C2Co3
data_[Co9C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9255] _cell_length_b [2.9255] _cell_length_c [18.1609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Co3C2] _chemical_formula_sum '[Co9 C6]' _cell_volume [134.6055] _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 [ Co Co0 6 0.0000 0.0000 0.2260 1 Co Co1 3 0.0000 0.0000 0.0000 1 C C2 6 0.0000 0.0000 0.4005 1 ]
agm003045603
BeMoNi
data_[Be2Ni2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [2.6719] _cell_length_b [3.9394] _cell_length_c [6.6154] _cell_angle_alpha [90.0000] _cell_angle_beta [93.5724] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [BeNiMo] _chemical_formula_sum '[Be2 Ni2 Mo2]' _cell_volume [69.4954] _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 [ Be Be0 1 0.7517 0.5000 0.7308 1 Be Be1 1 0.7873 0.0000 0.9378 1 Ni Ni2 1 0.2906 0.5000 0.9893 1 Ni Ni3 1 0.3317 0.0000 0.2138 1 Mo Mo4 1 0.2398 0.0000 0.6076 1 Mo Mo5 1 0.8546 0.5000 0.3613 1 ]
agm004137843
Cl2FeTl
data_[Tl4Fe4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1104] _cell_length_b [7.1104] _cell_length_c [7.1104] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TlFeCl2] _chemical_formula_sum '[Tl4 Fe4 Cl8]' _cell_volume [359.4856] _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 0.2500 0.2500 0.2500 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Cl Cl2 4 0.0000 0.0000 0.0000 1 Cl Cl3 4 0.2500 0.2500 0.7500 1 ]
agm004786083
CaNa2S4Si
data_[Na8Ca4Si4S16] 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 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [7.4357] _cell_length_b [7.9555] _cell_length_c [11.0833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [Na2CaSiS4] _chemical_formula_sum '[Na8 Ca4 Si4 S16]' _cell_volume [655.6307] _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 0.5000 1 Na Na1 4 0.2500 0.2500 0.2500 1 Ca Ca2 4 0.0000 0.0000 0.0000 1 Si Si3 4 0.2500 0.2500 0.7500 1 S S4 8 0.0000 0.0403 0.7496 1 S S5 8 0.2484 0.2500 0.5445 1 ]
agm004503983
Al3Fe2OsTi3
data_[Ti3Al3Fe2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.1378] _cell_length_b [7.1378] _cell_length_c [2.9679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ti3Al3Fe2Os] _chemical_formula_sum '[Ti3 Al3 Fe2 Os1]' _cell_volume [130.9514] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.7037 0.5000 1 Al Al1 3 0.0000 0.3752 0.0000 1 Fe Fe2 2 0.3333 0.6667 0.5000 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
agm005966220
DyIn3Pd4
data_[Dy1In3Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6865] _cell_length_b [4.6865] _cell_length_c [6.8517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [DyIn3Pd4] _chemical_formula_sum '[Dy1 In3 Pd4]' _cell_volume [150.4883] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 In In2 1 0.5000 0.5000 0.0000 1 In In3 1 0.5000 0.5000 0.5000 1 Pd Pd4 4 0.0000 0.5000 0.2371 1 ]
agm003006972
LaNi2P2
data_[La2Ni4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4335] _cell_length_b [7.4335] _cell_length_c [2.9447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [La(NiP)2] _chemical_formula_sum '[La2 Ni4 P4]' _cell_volume [162.7147] _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 Ni Ni1 4 0.1196 0.6196 0.5000 1 P P2 4 0.1278 0.3722 0.0000 1 ]
agm005698562
Cd3KTl2
data_[K4Tl8Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9523] _cell_length_b [4.3477] _cell_length_c [11.0708] _cell_angle_alpha [90.0000] _cell_angle_beta [118.5196] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KTl2Cd3] _chemical_formula_sum '[K4 Tl8 Cd12]' _cell_volume [716.9397] _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 0.1073 0.0000 0.9695 1 Tl Tl1 4 0.0860 0.5000 0.2432 1 Tl Tl2 4 0.2244 0.0000 0.7811 1 Cd Cd3 4 0.0724 0.5000 0.6575 1 Cd Cd4 4 0.0773 0.0000 0.4490 1 Cd Cd5 4 0.2440 0.5000 0.5865 1 ]
agm002103516
FGeNSc
data_[Sc2Ge2N2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.6404] _cell_length_b [3.3689] _cell_length_c [11.6362] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ScGeNF] _chemical_formula_sum '[Sc2 Ge2 N2 F2]' _cell_volume [142.7078] _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 0.1574 1 Ge Ge1 2 0.5000 0.0000 0.4705 1 N N2 2 0.5000 0.0000 0.0770 1 F F3 2 0.0000 0.0000 0.7535 1 ]
agm004516792
As3CuLa2Pt4
data_[La2Cu1As3Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.4361] _cell_length_b [4.4361] _cell_length_c [9.9958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2CuAs3Pt4] _chemical_formula_sum '[La2 Cu1 As3 Pt4]' _cell_volume [196.7105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.7500 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.1332 1 As As3 1 0.0000 0.0000 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.3803 1 Pt Pt5 1 0.0000 0.0000 0.0000 1 Pt Pt6 1 0.5000 0.5000 0.0000 1 ]
agm003155160
ErNaY
data_[Na2Y2Er2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4914] _cell_length_b [3.4914] _cell_length_c [16.1479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NaYEr] _chemical_formula_sum '[Na2 Y2 Er2]' _cell_volume [196.8368] _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 0.0000 0.0000 0.9994 1 Y Y1 2 0.0000 0.0000 0.6764 1 Er Er2 2 0.0000 0.0000 0.3241 1 ]
agm005129698
AlDy2Ge2Ru5
data_[Dy4Al2Ge4Ru10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [10.0173] _cell_length_b [10.0173] _cell_length_c [3.3168] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy2AlGe2Ru5] _chemical_formula_sum '[Dy4 Al2 Ge4 Ru10]' _cell_volume [332.8238] _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 0.1716 0.3284 0.0000 1 Al Al1 2 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.1301 0.6301 0.0000 1 Ru Ru3 8 0.0633 0.7994 0.5000 1 Ru Ru4 2 0.0000 0.5000 0.5000 1 ]
agm005558775
Au2Hg2Ho3
data_[Ho6Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9500] _cell_length_b [23.6524] _cell_length_c [3.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho3(HgAu)2] _chemical_formula_sum '[Ho6 Hg4 Au4]' _cell_volume [339.0444] _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 [ Ho Ho0 4 0.0000 0.1577 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Hg Hg2 4 0.0000 0.4244 0.5000 1 Au Au3 4 0.0000 0.2912 0.5000 1 ]
agm002729608
S2WZr
data_[Zr4W4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2491] _cell_length_b [6.2491] _cell_length_c [6.2491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ZrWS2] _chemical_formula_sum '[Zr4 W4 S8]' _cell_volume [244.0391] _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 4 0.0000 0.0000 0.0000 1 W W1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2500 0.2500 0.2500 1 ]
agm001538111
RbReSiSn2
data_[Rb1Re1Si1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Re 1.9000 1.3500 0.7125 Si 1.9000 1.1000 0.5400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1985] _cell_length_b [5.1985] _cell_length_c [5.9718] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbReSiSn2] _chemical_formula_sum '[Rb1 Re1 Si1 Sn2]' _cell_volume [161.3851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.5000 1 Re Re1 1 0.0000 0.0000 0.0000 1 Si Si2 1 0.5000 0.5000 0.5000 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 ]
agm001132777
DyNd2Te
data_[Nd2Dy1Te1] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9825] _cell_length_b [3.9825] _cell_length_c [7.9806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd2DyTe] _chemical_formula_sum '[Nd2 Dy1 Te1]' _cell_volume [126.5741] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2247 1 Dy Dy1 1 0.5000 0.5000 0.5000 1 Te Te2 1 0.5000 0.5000 0.0000 1 ]
agm004488743
Hg4Li2Pr2Sr3
data_[Sr3Li2Pr2Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.2068] _cell_length_b [5.2068] _cell_length_c [15.1140] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Sr3Li2(PrHg2)2] _chemical_formula_sum '[Sr3 Li2 Pr2 Hg4]' _cell_volume [354.8576] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2607 1 Sr Sr1 1 0.0000 0.0000 0.0000 1 Li Li2 2 0.3333 0.6667 0.1460 1 Pr Pr3 2 0.3333 0.6667 0.5684 1 Hg Hg4 2 0.3333 0.6667 0.3601 1 Hg Hg5 2 0.3333 0.6667 0.8686 1 ]
agm002742364
Ru2SrTl
data_[Sr4Tl4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8281] _cell_length_b [6.8281] _cell_length_c [6.8281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrTlRu2] _chemical_formula_sum '[Sr4 Tl4 Ru8]' _cell_volume [318.3428] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
agm003816306
Cr2PtTl
data_[Tl3Cr6Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.0916] _cell_length_b [3.0916] _cell_length_c [25.9919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlCr2Pt] _chemical_formula_sum '[Tl3 Cr6 Pt3]' _cell_volume [215.1522] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.0000 1 Cr Cr1 6 0.0000 0.0000 0.2425 1 Pt Pt2 3 -0.0000 -0.0000 0.5000 1 ]
agm006080014
Ge8Pm4Ru
data_[Pm4Ge8Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0697] _cell_length_b [4.2693] _cell_length_c [16.6003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pm4Ge8Ru] _chemical_formula_sum '[Pm4 Ge8 Ru1]' _cell_volume [288.4301] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0997 1 Pm Pm1 1 0.0000 0.5000 0.6086 1 Pm Pm2 1 0.5000 0.0000 0.8951 1 Pm Pm3 1 0.5000 0.5000 0.3999 1 Ge Ge4 1 0.0000 0.0000 0.4607 1 Ge Ge5 1 0.0000 0.0000 0.7484 1 Ge Ge6 1 0.0000 0.5000 0.2371 1 Ge Ge7 1 0.0000 0.5000 0.9467 1 Ge Ge8 1 0.5000 0.0000 0.2335 1 Ge Ge9 1 0.5000 0.0000 0.5585 1 Ge Ge10 1 0.5000 0.5000 0.0477 1 Ge Ge11 1 0.5000 0.5000 0.7549 1 Ru Ru12 1 0.0000 0.0000 0.3122 1 ]
agm004628754
HoS6Tl3Y2
data_[Y4Ho2Tl6S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.9778] _cell_length_b [12.0856] _cell_length_c [7.8719] _cell_angle_alpha [90.0000] _cell_angle_beta [107.1912] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Y2Ho(TlS2)3] _chemical_formula_sum '[Y4 Ho2 Tl6 S12]' _cell_volume [634.1837] _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 0.3333 0.0000 1 Ho Ho1 2 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.1670 0.5000 1 Tl Tl3 2 0.0000 0.5000 0.5000 1 S S4 8 0.2318 0.1658 0.1977 1 S S5 4 0.2343 0.5000 0.1980 1 ]
agm004218676
Mg2MnPb
data_[Mg2Mn1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.2178] _cell_length_b [4.1895] _cell_length_c [6.3722] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mg2MnPb] _chemical_formula_sum '[Mg2 Mn1 Pb1]' _cell_volume [85.9041] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0000 0.0000 0.2222 1 Mn Mn1 1 0.5000 0.5000 0.0000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 ]
agm006132406
PbRu5Sc6
data_[Sc12Ru10Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6079] _cell_length_b [6.6599] _cell_length_c [13.7456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Sc6Ru5Pb] _chemical_formula_sum '[Sc12 Ru10 Pb2]' _cell_volume [421.8217] _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 8 0.0000 0.2633 0.1751 1 Sc Sc1 4 0.0000 0.2235 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.3321 1 Ru Ru3 4 0.0000 0.5000 0.3372 1 Ru Ru4 2 0.0000 0.5000 0.0000 1 Pb Pb5 2 0.0000 0.0000 0.0000 1 ]
oqmd-9071058
BaCu2Sb2Sn
data_[Ba1Cu2Sn1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5880] _cell_length_b [4.5880] _cell_length_c [8.6081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaCu2SnSb2] _chemical_formula_sum '[Ba1 Cu2 Sn1 Sb2]' _cell_volume [156.9188] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.3333 0.6667 0.8029 1 Sn Sn2 1 0.0000 0.0000 0.0000 1 Sb Sb3 2 0.3333 0.6667 0.2293 1 ]
agm002002639
AsCeTe2
data_[Ce3Te6As3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0381] _cell_length_b [4.0381] _cell_length_c [28.7798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CeTe2As] _chemical_formula_sum '[Ce3 Te6 As3]' _cell_volume [406.4199] _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 [ Ce Ce0 3 0.0000 0.0000 0.0000 1 Te Te1 6 0.0000 0.0000 0.1079 1 As As2 3 -0.0000 -0.0000 0.5000 1 ]
agm002165294
MgNa2Si
data_[Na8Mg4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9748] _cell_length_b [6.9748] _cell_length_c [6.9748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Na2MgSi] _chemical_formula_sum '[Na8 Mg4 Si4]' _cell_volume [339.3148] _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 0.5000 1 Na Na1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.2500 0.2500 0.2500 1 Si Si3 4 0.0000 0.0000 0.0000 1 ]
agm003557935
Nd3Sc4Tb
data_[Tb2Nd6Sc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.8858] _cell_length_b [7.2759] _cell_length_c [5.9355] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [TbNd3Sc4] _chemical_formula_sum '[Tb2 Nd6 Sc8]' _cell_volume [470.1114] _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 0.3567 0.1300 1 Nd Nd1 4 0.2491 0.3594 0.4970 1 Nd Nd2 2 0.0000 0.6416 0.6334 1 Sc Sc3 4 0.2483 0.1047 0.9828 1 Sc Sc4 2 0.0000 0.1041 0.6457 1 Sc Sc5 2 0.0000 0.8945 0.1467 1 ]
agm003410274
Cd2PrSm3
data_[Pr1Sm3Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7452] _cell_length_b [3.7452] _cell_length_c [12.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PrSm3Cd2] _chemical_formula_sum '[Pr1 Sm3 Cd2]' _cell_volume [181.2253] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.5000 1 Sm Sm1 2 0.0000 0.0000 0.3027 1 Sm Sm2 1 0.0000 0.0000 0.0000 1 Cd Cd3 2 0.5000 0.5000 0.1518 1 ]
agm004368844
Be2IrRh
data_[Be2Ir1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [2.8659] _cell_length_b [3.5882] _cell_length_c [4.5375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Be2IrRh] _chemical_formula_sum '[Be2 Ir1 Rh1]' _cell_volume [46.6606] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1 Be Be1 1 0.5000 0.0000 0.5000 1 Ir Ir2 1 0.5000 0.5000 0.0000 1 Rh Rh3 1 0.0000 0.5000 0.5000 1 ]
agm002425991
BrMoSb3
data_[Sb3Mo1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3982] _cell_length_b [5.3982] _cell_length_c [5.3982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sb3MoBr] _chemical_formula_sum '[Sb3 Mo1 Br1]' _cell_volume [157.3060] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.5000 0.5000 0.5000 1 Br Br2 1 0.0000 0.0000 0.0000 1 ]
agm2000005988
Ni2Se3
data_[Ni2Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.9200] _cell_length_b [3.4694] _cell_length_c [21.9697] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Ni2Se3] _chemical_formula_sum '[Ni2 Se3]' _cell_volume [222.5690] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 2 0.0193 0.0000 0.3414 1 Se Se1 2 0.4814 0.5000 0.6283 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
agm001769807
CdClOS2
data_[Cd1S2Cl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2369] _cell_length_b [5.2369] _cell_length_c [5.1334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdS2ClO] _chemical_formula_sum '[Cd1 S2 Cl1 O1]' _cell_volume [140.7863] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1 S S1 2 0.0000 0.5000 0.0000 1 Cl Cl2 1 0.0000 0.0000 0.5000 1 O O3 1 0.5000 0.5000 0.5000 1 ]
agm006090381
Er3Hg6Zr
data_[Er6Zr2Hg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.9253] _cell_length_b [5.1190] _cell_length_c [11.0263] _cell_angle_alpha [90.0000] _cell_angle_beta [108.6714] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Er3ZrHg6] _chemical_formula_sum '[Er6 Zr2 Hg12]' _cell_volume [477.2620] _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 [ Er Er0 2 0.2285 0.2500 0.0103 1 Er Er1 2 0.3490 0.7500 0.7861 1 Er Er2 2 0.4710 0.2500 0.6129 1 Zr Zr3 2 0.0575 0.2500 0.4089 1 Hg Hg4 2 0.0579 0.7500 0.8761 1 Hg Hg5 2 0.1437 0.2500 0.6958 1 Hg Hg6 2 0.1526 0.7500 0.1760 1 Hg Hg7 2 0.2418 0.7500 0.4908 1 Hg Hg8 2 0.3410 0.2500 0.3085 1 Hg Hg9 2 0.4739 0.7500 0.0866 1 ]
agm001833705
AgCuSm
data_[Sm2Cu2Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6561] _cell_length_b [3.6561] _cell_length_c [9.3767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [SmCuAg] _chemical_formula_sum '[Sm2 Cu2 Ag2]' _cell_volume [125.3407] _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 [ Sm Sm0 2 0.0000 0.0000 0.6123 1 Cu Cu1 2 0.0000 0.0000 0.9414 1 Ag Ag2 2 0.0000 0.0000 0.2963 1 ]
agm004408305
CrTlW2
data_[Tl1Cr1W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2816] _cell_length_b [3.2816] _cell_length_c [6.3354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlCrW2] _chemical_formula_sum '[Tl1 Cr1 W2]' _cell_volume [68.2254] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1 Cr Cr1 1 0.5000 0.5000 0.0000 1 W W2 2 0.0000 0.0000 0.1959 1 ]
agm005158425
AgRb2S5U
data_[Rb8U4Ag4S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 U 1.3800 1.7500 0.9913 Ag 1.9300 1.6000 1.0867 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [4.0536] _cell_length_b [20.0074] _cell_length_c [13.6897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Rb2UAgS5] _chemical_formula_sum '[Rb8 U4 Ag4 S20]' _cell_volume [1110.2637] _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 0.0000 0.1122 0.6834 1 Rb Rb1 4 0.0000 0.1237 0.3143 1 U U2 4 0.0000 0.2092 0.0152 1 Ag Ag3 4 0.0000 0.4243 0.4377 1 S S4 4 0.0000 0.0844 0.0448 1 S S5 4 0.0000 0.2857 0.6362 1 S S6 4 0.0000 0.2944 0.3914 1 S S7 4 0.0000 0.3304 0.0041 1 S S8 4 0.0000 0.4930 0.2969 1 ]
agm003453603
CuLa4N2
data_[La16Cu4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.7993] _cell_length_b [12.5443] _cell_length_c [13.3684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La4CuN2] _chemical_formula_sum '[La16 Cu4 N8]' _cell_volume [637.1356] _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 [ La La0 8 0.0000 0.2314 0.6082 1 La La1 4 0.0000 0.0703 0.2500 1 La La2 4 0.0000 0.5000 0.0000 1 Cu Cu3 4 0.0000 0.3951 0.2500 1 N N4 8 0.0000 0.1408 0.0563 1 ]
agm003978514
CaK2Sc
data_[K4Ca2Sc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ca 1.0000 1.8000 1.1400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [12.6553] _cell_length_b [3.6369] _cell_length_c [7.8889] _cell_angle_alpha [90.0000] _cell_angle_beta [94.5582] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [K2CaSc] _chemical_formula_sum '[K4 Ca2 Sc2]' _cell_volume [361.9414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0018 0.0000 0.0033 1 K K1 2 0.2449 0.0000 0.7415 1 Ca Ca2 2 0.2582 0.5000 0.2937 1 Sc Sc3 2 0.4951 0.0000 0.4615 1 ]
agm005905447
Ir3Pm3Pr
data_[Pm18Pr6Ir18] 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 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [8.7098] _cell_length_b [8.7098] _cell_length_c [17.1296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm3PrIr3] _chemical_formula_sum '[Pm18 Pr6 Ir18]' _cell_volume [1125.3722] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0152 0.7328 0.1012 1 Pr Pr1 6 0.0000 0.0000 0.3272 1 Ir Ir2 18 0.0068 0.6326 0.9354 1 ]
agm005719633
NaPb3Tl
data_[Na2Tl2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4770] _cell_length_b [5.0785] _cell_length_c [7.9902] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4294] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [NaTlPb3] _chemical_formula_sum '[Na2 Tl2 Pb6]' _cell_volume [303.1296] _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 0.2551 0.2500 0.7510 1 Tl Tl1 2 0.4497 0.2500 0.1498 1 Pb Pb2 2 0.0485 0.2500 0.3546 1 Pb Pb3 2 0.1442 0.7500 0.0458 1 Pb Pb4 2 0.3455 0.7500 0.4458 1 ]
agm004526921
Au3La2NaSn4
data_[Na1La2Sn4Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.5676] _cell_length_b [4.5676] _cell_length_c [12.2264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [NaLa2Sn4Au3] _chemical_formula_sum '[Na1 La2 Sn4 Au3]' _cell_volume [255.0843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 La La1 2 0.0000 0.5000 0.7541 1 Sn Sn2 2 0.0000 0.5000 0.3580 1 Sn Sn3 1 0.0000 0.0000 0.0000 1 Sn Sn4 1 0.5000 0.5000 0.0000 1 Au Au5 2 0.0000 0.5000 0.1400 1 Au Au6 1 0.0000 0.0000 0.5000 1 ]
oqmd-9027020
CaLiSmTe3
data_[Li4Ca4Sm4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3776] _cell_length_b [14.3141] _cell_length_c [11.6301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiCaSmTe3] _chemical_formula_sum '[Li4 Ca4 Sm4 Te12]' _cell_volume [728.7643] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0169 0.2500 1 Ca Ca1 4 0.0000 0.2610 0.7500 1 Sm Sm2 4 0.0000 0.5000 0.0000 1 Te Te3 8 0.0000 0.1435 0.0735 1 Te Te4 4 0.0000 0.4045 0.2500 1 ]
oqmd-4285842
NaNdTe
data_[Na4Nd4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4380] _cell_length_b [7.4380] _cell_length_c [7.4380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NaNdTe] _chemical_formula_sum '[Na4 Nd4 Te4]' _cell_volume [411.4954] _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 Nd Nd1 4 0.2500 0.2500 0.2500 1 Te Te2 4 0.0000 0.0000 0.5000 1 ]
agm003948857
Ba2ClMg
data_[Ba2Mg1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.8926] _cell_length_b [4.8926] _cell_length_c [7.0922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2MgCl] _chemical_formula_sum '[Ba2 Mg1 Cl1]' _cell_volume [169.7696] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.8833 1 Ba Ba1 1 0.5000 0.5000 0.3749 1 Mg Mg2 1 0.5000 0.5000 0.8722 1 Cl Cl3 1 0.0000 0.0000 0.3696 1 ]
agm004111169
Co2FeMo
data_[Fe1Co2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.5637] _cell_length_b [3.9217] _cell_length_c [5.0498] _cell_angle_alpha [90.0000] _cell_angle_beta [104.2302] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [FeCo2Mo] _chemical_formula_sum '[Fe1 Co2 Mo1]' _cell_volume [49.2126] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.0000 1 Co Co1 2 0.0754 0.0000 0.7655 1 Mo Mo2 1 0.5000 0.5000 0.5000 1 ]
agm004121663
AlBr2P
data_[Al2P2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [6.9484] _cell_length_b [4.0172] _cell_length_c [8.6022] _cell_angle_alpha [90.0000] _cell_angle_beta [91.1449] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [AlPBr2] _chemical_formula_sum '[Al2 P2 Br4]' _cell_volume [240.0674] _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 [ Al Al0 2 0.2868 0.5000 0.3334 1 P P1 2 0.4554 0.0000 0.4185 1 Br Br2 2 0.2889 0.5000 0.0687 1 Br Br3 2 0.4689 0.0000 0.6793 1 ]
oqmd-7860770
BiGe2
data_[Ge8Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0126] _cell_length_b [7.0126] _cell_length_c [7.0126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ge2Bi] _chemical_formula_sum '[Ge8 Bi4]' _cell_volume [344.8482] _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 [ Ge Ge0 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.0000 1 ]
agm001047482
AsPmTl
data_[Pm4Tl4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tl 1.6200 1.9000 1.3325 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [7.1020] _cell_length_b [7.1020] _cell_length_c [7.1020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [PmTlAs] _chemical_formula_sum '[Pm4 Tl4 As4]' _cell_volume [358.2062] _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 0.0054 0.4946 0.5054 1 Tl Tl1 4 0.0177 0.5177 0.9823 1 As As2 4 0.2160 0.7840 0.2840 1 ]
agm005288860
O8P2Pb
data_[P2Pb1O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1389] _cell_length_b [5.1895] _cell_length_c [7.5268] _cell_angle_alpha [102.8836] _cell_angle_beta [92.7037] _cell_angle_gamma [119.6061] _symmetry_Int_Tables_number [2] _chemical_formula_structural [P2PbO8] _chemical_formula_sum '[P2 Pb1 O8]' _cell_volume [167.1707] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 2 0.0952 0.2249 0.7683 1 Pb Pb1 1 0.5000 0.0000 0.0000 1 O O2 2 0.0341 0.1610 0.5432 1 O O3 2 0.1351 0.5465 0.8257 1 O O4 2 0.1835 0.0238 0.1766 1 O O5 2 0.3844 0.2179 0.8200 1 ]
agm002669992
FSb2V
data_[V4Sb8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7567] _cell_length_b [6.7567] _cell_length_c [6.7567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VSb2F] _chemical_formula_sum '[V4 Sb8 F4]' _cell_volume [308.4586] _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 Sb Sb1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
oqmd-8546525
FeN2V3
data_[V6Fe2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [2.8329] _cell_length_b [2.8329] _cell_length_c [17.2661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [V3FeN2] _chemical_formula_sum '[V6 Fe2 N4]' _cell_volume [120.0008] _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 [ V V0 4 0.3333 0.6667 0.6371 1 V V1 2 0.0000 0.0000 0.0000 1 Fe Fe2 2 0.0000 0.0000 0.2500 1 N N3 4 0.3333 0.6667 0.0718 1 ]
agm004880504
AcBaO8Os2
data_[Ba1Ac1Os2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0551] _cell_length_b [6.0551] _cell_length_c [7.9768] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [BaAc(OsO4)2] _chemical_formula_sum '[Ba1 Ac1 Os2 O8]' _cell_volume [253.2780] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 Os Os2 2 0.3333 0.6667 0.7983 1 O O3 6 0.1683 0.3366 0.7174 1 O O4 2 0.3333 0.6667 0.0235 1 ]
agm003508143
Cd2DyTb7
data_[Tb14Dy2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [Cmmm] _cell_length_a [8.9490] _cell_length_b [15.8097] _cell_length_c [5.2543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb7DyCd2] _chemical_formula_sum '[Tb14 Dy2 Cd4]' _cell_volume [743.3925] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.1823 0.1164 0.5000 1 Tb Tb1 4 0.0000 0.2227 0.0000 1 Tb Tb2 2 0.0000 0.5000 0.5000 1 Dy Dy3 2 0.0000 0.0000 0.0000 1 Cd Cd4 4 0.0000 0.3037 0.5000 1 ]
agm006136758
Mg5Nd6Tb
data_[Tb2Nd12Mg10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5316] _cell_length_b [16.7198] _cell_length_c [7.8276] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [TbNd6Mg5] _chemical_formula_sum '[Tb2 Nd12 Mg10]' _cell_volume [723.9537] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.0000 0.0000 1 Nd Nd1 8 0.0000 0.1705 0.2525 1 Nd Nd2 4 0.0000 0.5000 0.2617 1 Mg Mg3 4 0.0000 0.3329 0.5000 1 Mg Mg4 4 0.0000 0.3387 0.0000 1 Mg Mg5 2 0.0000 0.0000 0.5000 1 ]
agm003964313
BF2Hg
data_[Hg3B3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9434] _cell_length_b [2.9434] _cell_length_c [27.6206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HgBF2] _chemical_formula_sum '[Hg3 B3 F6]' _cell_volume [207.2372] _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 [ Hg Hg0 3 -0.0000 -0.0000 0.5000 1 B B1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0486 1 ]
agm005948279
Fe9PrTh2
data_[Pr3Th6Fe27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Th 1.3000 1.8000 1.0800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1808] _cell_length_b [5.1808] _cell_length_c [24.7617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PrTh2Fe9] _chemical_formula_sum '[Pr3 Th6 Fe27]' _cell_volume [575.5750] _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 [ Pr Pr0 3 0.0000 0.0000 0.0000 1 Th Th1 6 0.0000 0.0000 0.1407 1 Fe Fe2 18 0.0013 0.5006 0.0815 1 Fe Fe3 6 0.0000 0.0000 0.3327 1 Fe Fe4 3 -0.0000 -0.0000 0.5000 1 ]
agm003470775
Ac2PaTe5
data_[Ac4Pa2Te10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [11.6793] _cell_length_b [11.3799] _cell_length_c [5.9066] _cell_angle_alpha [90.0000] _cell_angle_beta [119.1613] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Ac2PaTe5] _chemical_formula_sum '[Ac4 Pa2 Te10]' _cell_volume [685.5340] _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 0.1167 0.2138 0.6743 1 Pa Pa1 2 0.4211 0.5000 0.0111 1 Te Te2 4 0.4462 0.2297 0.0252 1 Te Te3 2 0.1248 0.5000 0.7248 1 Te Te4 2 0.2139 0.0000 0.3800 1 Te Te5 2 0.3912 0.5000 0.4848 1 ]
agm001538125
InScSn2Ti
data_[Sc1Ti1In1Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.4739] _cell_length_b [5.4739] _cell_length_c [5.3318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTiInSn2] _chemical_formula_sum '[Sc1 Ti1 In1 Sn2]' _cell_volume [159.7576] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Ti Ti1 1 0.5000 0.5000 0.5000 1 In In2 1 0.0000 0.0000 0.0000 1 Sn Sn3 2 0.0000 0.5000 0.0000 1 ]
agm001812615
Lu2NaNi
data_[Na1Lu2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Lu 1.2700 1.7500 1.0010 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2951] _cell_length_b [3.2951] _cell_length_c [9.4050] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaLu2Ni] _chemical_formula_sum '[Na1 Lu2 Ni1]' _cell_volume [102.1194] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Lu Lu1 2 0.0000 0.0000 0.1692 1 Ni Ni2 1 0.5000 0.5000 0.0000 1 ]
oqmd-4701174
CoEuSe3Zn
data_[Eu4Zn4Co4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zn 1.6500 1.3500 0.8800 Co 1.8800 1.3500 0.7683 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9463] _cell_length_b [12.8523] _cell_length_c [10.1220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [EuZnCoSe3] _chemical_formula_sum '[Eu4 Zn4 Co4 Se12]' _cell_volume [513.3828] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.2533 0.7500 1 Zn Zn1 4 0.0000 0.5000 0.0000 1 Co Co2 4 0.0000 0.0303 0.2500 1 Se Se3 8 0.0000 0.1372 0.0574 1 Se Se4 4 0.0000 0.4276 0.2500 1 ]
oqmd-6560857
N2OSmV
data_[Sm8V8N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6217] _cell_length_b [7.7981] _cell_length_c [10.7877] _cell_angle_alpha [90.0000] _cell_angle_beta [134.3655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SmVN2O] _chemical_formula_sum '[Sm8 V8 N16 O8]' _cell_volume [458.3623] _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 [ Sm Sm0 4 0.0426 0.7448 0.0152 1 Sm Sm1 4 0.4601 0.2464 0.4734 1 V V2 4 0.0064 0.5195 0.2585 1 V V3 4 0.4739 0.0214 0.2295 1 N N4 4 0.0081 0.2361 0.2896 1 N N5 4 0.2104 0.0286 0.2120 1 N N6 4 0.2919 0.5332 0.5000 1 N N7 4 0.4945 0.7421 0.2832 1 O O8 4 0.2124 0.0509 0.7121 1 O O9 4 0.2826 0.5472 0.9993 1 ]
agm003566959
Ac5Ge3Tl
data_[Ac10Tl2Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.7891] _cell_length_b [9.7891] _cell_length_c [7.0834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ac5TlGe3] _chemical_formula_sum '[Ac10 Tl2 Ge6]' _cell_volume [587.8399] _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 6 0.0000 0.2902 0.7500 1 Ac Ac1 4 0.3333 0.6667 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Ge Ge3 6 0.0000 0.3734 0.2500 1 ]
agm001970163
DyReTh2
data_[Dy3Th6Re3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Th 1.3000 1.8000 1.0800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9643] _cell_length_b [3.9643] _cell_length_c [27.2097] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [DyTh2Re] _chemical_formula_sum '[Dy3 Th6 Re3]' _cell_volume [370.3204] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 3 -0.0000 -0.0000 0.5000 1 Th Th1 6 0.0000 0.0000 0.2726 1 Re Re2 3 0.0000 0.0000 0.0000 1 ]
agm003822909
Ir2RuSb
data_[Sb2Ir4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [2.9609] _cell_length_b [4.6394] _cell_length_c [9.3736] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [SbIr2Ru] _chemical_formula_sum '[Sb2 Ir4 Ru2]' _cell_volume [128.7621] _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 [ Sb Sb0 2 0.0000 0.5000 0.2490 1 Ru Ru1 2 0.0000 0.0000 0.5187 1 Ir Ir2 2 0.0000 0.0000 0.9813 1 Ir Ir3 2 0.0000 0.5000 0.7510 1 ]
agm001847057
NdSbY
data_[Nd2Y2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Y 1.2200 1.8000 1.0400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.0690] _cell_length_b [4.0690] _cell_length_c [10.5750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [NdYSb] _chemical_formula_sum '[Nd2 Y2 Sb2]' _cell_volume [175.0863] _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 0.2734 1 Y Y1 2 0.0000 0.0000 0.9670 1 Sb Sb2 2 0.0000 0.0000 0.6097 1 ]
agm004889443
AcHfO8Sb2
data_[Ac2Hf2Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.4019] _cell_length_b [7.4019] _cell_length_c [6.8824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [AcHf(SbO4)2] _chemical_formula_sum '[Ac2 Hf2 Sb4 O16]' _cell_volume [377.0770] _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 2 0.0000 0.0000 0.0000 1 Hf Hf1 2 0.0000 0.5000 0.7500 1 Sb Sb2 2 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.2125 0.6853 1 O O5 8 0.0000 0.3277 0.0443 1 ]
agm002696090
Mg2RbSe
data_[Rb4Mg8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8425] _cell_length_b [7.8425] _cell_length_c [7.8425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbMg2Se] _chemical_formula_sum '[Rb4 Mg8 Se4]' _cell_volume [482.3495] _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 0.0000 0.0000 0.5000 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 Se Se2 4 0.0000 0.0000 0.0000 1 ]
agm001277708
FeNpTc
data_[Np1Fe1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6987] _cell_length_b [4.6987] _cell_length_c [2.4225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [NpFeTc] _chemical_formula_sum '[Np1 Fe1 Tc1]' _cell_volume [46.3172] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.5000 1 Fe Fe1 1 0.3333 0.6667 0.0000 1 Tc Tc2 1 0.6667 0.3333 0.0000 1 ]
agm003720092
In3KTl
data_[K2Tl2In6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.5640] _cell_length_b [7.5640] _cell_length_c [6.8462] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KTlIn3] _chemical_formula_sum '[K2 Tl2 In6]' _cell_volume [339.2241] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.7500 1 Tl Tl1 2 0.0000 0.0000 0.0000 1 In In2 6 0.1975 0.3950 0.2500 1 ]
agm006104020
Ho4Pd3Si
data_[Ho4Si1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8388] _cell_length_b [4.3414] _cell_length_c [10.6748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Ho4SiPd3] _chemical_formula_sum '[Ho4 Si1 Pd3]' _cell_volume [177.9014] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 1 0.0000 0.0000 0.1390 1 Ho Ho1 1 0.0000 0.5000 0.8603 1 Ho Ho2 1 0.5000 0.0000 0.6395 1 Ho Ho3 1 0.5000 0.5000 0.3588 1 Si Si4 1 0.5000 0.5000 0.0787 1 Pd Pd5 1 0.0000 0.0000 0.4136 1 Pd Pd6 1 0.0000 0.5000 0.5862 1 Pd Pd7 1 0.5000 0.0000 0.9239 1 ]
agm001007775
LaORb
data_[Rb2La2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 La 1.1000 1.9500 1.1720 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.1485] _cell_length_b [4.1485] _cell_length_c [15.9771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [RbLaO] _chemical_formula_sum '[Rb2 La2 O2]' _cell_volume [238.1295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.1386 1 La La1 2 0.3333 0.6667 0.4096 1 O O2 2 0.3333 0.6667 0.5569 1 ]
agm004316770
ReSc2Te
data_[Sc4Re2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Re 1.9000 1.3500 0.7125 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.5235] _cell_length_b [3.4782] _cell_length_c [10.4243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sc2ReTe] _chemical_formula_sum '[Sc4 Re2 Te2]' _cell_volume [164.0126] _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 0.8976 1 Sc Sc1 2 0.5000 0.0000 0.5962 1 Re Re2 2 0.5000 0.0000 0.3400 1 Te Te3 2 0.0000 0.0000 0.1762 1 ]