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MP-20
mp-20444
GdIn2Rh
data_[Gd4In8Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3892] _cell_length_b [10.1584] _cell_length_c [8.0306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [GdIn2Rh] _chemical_formula_sum '[Gd4 In8 Rh4]' _cell_volume [358.0631] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0673 0.2500 1.0 In In1 8 0.0000 0.3552 0.0506 1.0 Rh Rh2 4 0.0000 0.2164 0.7500 1.0 ]
MP-20
mp-567210
TbInAu2
data_[Tb4In4Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0173] _cell_length_b [7.0173] _cell_length_c [7.0173] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TbInAu2] _chemical_formula_sum '[Tb4 In4 Au8]' _cell_volume [345.5512] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1.0 In In1 4 0.0000 0.0000 0.0000 1.0 Au Au2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-998744
TlGeCl3
data_[Tl2Ge2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.5900] _cell_length_b [7.4798] _cell_length_c [5.3219] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0864] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TlGeCl3] _chemical_formula_sum '[Tl2 Ge2 Cl6]' _cell_volume [302.0786] _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 [ Tl Tl0 2 0.4891 0.5000 0.9910 1.0 Ge Ge1 2 0.4805 0.0000 0.5325 1.0 Cl Cl2 4 0.2585 0.2385 0.5231 1.0 Cl Cl3 2 0.0031 0.5000 0.9944 1.0 ]
MP-20
mp-1174519
Li5Mn3O8
data_[Li10Mn6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.2583] _cell_length_b [5.7508] _cell_length_c [5.1656] _cell_angle_alpha [90.0000] _cell_angle_beta [111.2523] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li5Mn3O8] _chemical_formula_sum '[Li10 Mn6 O16]' _cell_volume [284.0140] _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 0.2472 0.5000 0.4926 1.0 Li Li1 4 0.2500 0.2500 0.0000 1.0 Li Li2 2 0.0000 0.5000 0.0000 1.0 Mn Mn3 4 0.0000 0.2529 0.5000 1.0 Mn Mn4 2 0.0000 0.0000 0.0000 1.0 O O5 8 0.1071 0.2403 0.2577 1.0 O O6 4 0.1154 0.5000 0.7187 1.0 O O7 4 0.1191 0.0000 0.7229 1.0 ]
MP-20
mp-861656
Ti2CrIr
data_[Ti8Cr4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1388] _cell_length_b [6.1388] _cell_length_c [6.1388] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2CrIr] _chemical_formula_sum '[Ti8 Cr4 Ir4]' _cell_volume [231.3412] _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 [ Ti Ti0 8 0.2500 0.2500 0.2500 1.0 Cr Cr1 4 0.0000 0.0000 0.5000 1.0 Ir Ir2 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-10429
LaYO3
data_[La4Y4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1236] _cell_length_b [8.6109] _cell_length_c [5.9159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LaYO3] _chemical_formula_sum '[La4 Y4 O12]' _cell_volume [311.9431] _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 0.0477 0.7500 0.4841 1.0 Y Y1 4 0.0000 0.0000 0.0000 1.0 O O2 8 0.1930 0.0709 0.6911 1.0 O O3 4 0.0627 0.2500 0.1327 1.0 ]
MP-20
mp-21857
Cs(WO3)2
data_[Cs8W16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.5257] _cell_length_b [10.5257] _cell_length_c [10.5257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cs(WO3)2] _chemical_formula_sum '[Cs8 W16 O48]' _cell_volume [1166.1514] _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 [ Cs Cs0 8 0.0000 0.0000 0.5000 1.0 W W1 16 0.1250 0.1250 0.1250 1.0 O O2 48 0.0000 0.0000 0.1854 1.0 ]
MP-20
mp-1228788
Al4Ni12C
data_[Al4Ni12C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.6704] _cell_length_b [3.6704] _cell_length_c [14.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al4Ni12C] _chemical_formula_sum '[Al4 Ni12 C1]' _cell_volume [189.2564] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.1384 1.0 Al Al1 2 0.0000 0.0000 0.3783 1.0 Ni Ni2 4 0.0000 0.5000 0.2548 1.0 Ni Ni3 2 0.0000 0.5000 0.0000 1.0 Ni Ni4 2 0.0000 0.5000 0.5000 1.0 Ni Ni5 2 0.5000 0.5000 0.1316 1.0 Ni Ni6 2 0.5000 0.5000 0.3752 1.0 C C7 1 0.5000 0.5000 0.0000 1.0 ]
MP-20
mp-1222780
LaY
data_[La9Y9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [3.6868] _cell_length_b [3.6868] _cell_length_c [53.1812] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaY] _chemical_formula_sum '[La9 Y9]' _cell_volume [626.0089] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.0000 0.0015 1.0 La La1 3 0.0000 0.0000 0.4997 1.0 La La2 3 0.0000 0.0000 0.6107 1.0 Y Y3 3 0.0000 0.0000 0.1101 1.0 Y Y4 3 0.0000 0.0000 0.3903 1.0 Y Y5 3 0.0000 0.0000 0.8877 1.0 ]
MP-20
mp-616501
InCu6ClO8
data_[In4Cu24Cl4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [9.2247] _cell_length_b [9.2247] _cell_length_c [9.2247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [InCu6ClO8] _chemical_formula_sum '[In4 Cu24 Cl4 O32]' _cell_volume [784.9859] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.0000 0.0000 1.0 Cu Cu1 24 0.0000 0.2500 0.2500 1.0 Cl Cl2 4 0.0000 0.0000 0.5000 1.0 O O3 32 0.1425 0.1425 0.8575 1.0 ]
MP-20
mp-1218572
Sr4Zr3TiO12
data_[Sr4Zr3Ti1O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.7964] _cell_length_b [5.8252] _cell_length_c [8.2069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0250] _cell_angle_gamma [90.0180] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sr4Zr3TiO12] _chemical_formula_sum '[Sr4 Zr3 Ti1 O12]' _cell_volume [277.1058] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0072 0.5228 0.7581 1.0 Sr Sr1 2 0.4938 0.0268 0.7583 1.0 Zr Zr2 1 0.0000 0.0000 0.0000 1.0 Zr Zr3 1 0.0000 0.0000 0.5000 1.0 Zr Zr4 1 0.5000 0.5000 0.5000 1.0 Ti Ti5 1 0.5000 0.5000 0.0000 1.0 O O6 2 0.0736 0.0151 0.2489 1.0 O O7 2 0.2118 0.2885 0.5413 1.0 O O8 2 0.2374 0.2783 0.9664 1.0 O O9 2 0.2783 0.7633 0.9668 1.0 O O10 2 0.2884 0.7877 0.5403 1.0 O O11 2 0.4342 0.5127 0.2400 1.0 ]
MP-20
mp-14128
K2HfF6
data_[K8Hf4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hf 1.3000 1.5500 0.8500 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.6469] _cell_length_b [11.6719] _cell_length_c [6.9657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.1117] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2HfF6] _chemical_formula_sum '[K8 Hf4 F24]' _cell_volume [540.4195] _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 8 0.0162 0.3425 0.0025 1.0 Hf Hf1 4 0.0000 0.0480 0.2500 1.0 F F2 8 0.0290 0.0972 0.9556 1.0 F F3 8 0.1886 0.1913 0.2718 1.0 F F4 8 0.2127 0.4871 0.2783 1.0 ]
MP-20
mp-10690
EuCoGe3
data_[Eu2Co2Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.3412] _cell_length_b [4.3412] _cell_length_c [9.9527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [EuCoGe3] _chemical_formula_sum '[Eu2 Co2 Ge6]' _cell_volume [187.5657] _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 [ Eu Eu0 2 0.0000 0.0000 0.0007 1.0 Co Co1 2 0.0000 0.0000 0.3420 1.0 Ge Ge2 4 0.0000 0.5000 0.2490 1.0 Ge Ge3 2 0.0000 0.0000 0.5730 1.0 ]
MP-20
mp-1183818
DyLuRu2
data_[Dy4Lu4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Lu 1.2700 1.7500 1.0010 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7360] _cell_length_b [6.7360] _cell_length_c [6.7360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyLuRu2] _chemical_formula_sum '[Dy4 Lu4 Ru8]' _cell_volume [305.6315] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 4 0.0000 0.0000 0.5000 1.0 Lu Lu1 4 0.0000 0.0000 0.0000 1.0 Ru Ru2 8 0.2500 0.2500 0.2500 1.0 ]
MP-20
mp-974744
NdZn2Ag
data_[Nd4Zn8Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8515] _cell_length_b [6.8515] _cell_length_c [6.8515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NdZn2Ag] _chemical_formula_sum '[Nd4 Zn8 Ag4]' _cell_volume [321.6374] _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 1.0 Zn Zn1 8 0.2500 0.2500 0.2500 1.0 Ag Ag2 4 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-862844
PaAl3
data_[Pa2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.2939] _cell_length_b [6.2939] _cell_length_c [4.5814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [PaAl3] _chemical_formula_sum '[Pa2 Al6]' _cell_volume [157.1689] _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 [ Pa Pa0 2 0.3333 0.6667 0.7500 1.0 Al Al1 6 0.1485 0.2969 0.2500 1.0 ]
MP-20
mp-1109
Sr5Al9
data_[Sr15Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8662] _cell_length_b [5.8662] _cell_length_c [35.7331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr5Al9] _chemical_formula_sum '[Sr15 Al27]' _cell_volume [1064.9158] _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 0.2168 1.0 Sr Sr1 6 0.0000 0.0000 0.3169 1.0 Sr Sr2 3 -0.0000 -0.0000 0.5000 1.0 Al Al3 18 0.0079 0.5039 0.2676 1.0 Al Al4 6 0.0000 0.0000 0.1243 1.0 Al Al5 3 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-4240
RbCeTe2
data_[Rb3Ce3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7027] _cell_length_b [4.7027] _cell_length_c [25.6125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbCeTe2] _chemical_formula_sum '[Rb3 Ce3 Te6]' _cell_volume [490.5419] _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 [ Rb Rb0 3 -0.0000 -0.0000 0.5000 1.0 Ce Ce1 3 0.0000 0.0000 0.0000 1.0 Te Te2 6 0.0000 0.0000 0.2654 1.0 ]
MP-20
mp-621362
NdInAu
data_[Nd3In3Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.8413] _cell_length_b [7.8413] _cell_length_c [4.2216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [NdInAu] _chemical_formula_sum '[Nd3 In3 Au3]' _cell_volume [224.7942] _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 [ Nd Nd0 3 0.0000 0.5873 0.5000 1.0 In In1 3 0.0000 0.2513 0.0000 1.0 Au Au2 2 0.3333 0.6667 0.0000 1.0 Au Au3 1 0.0000 0.0000 0.5000 1.0 ]
MP-20
mp-1071890
NdInPt4
data_[Nd4In4Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7191] _cell_length_b [7.7191] _cell_length_c [7.7191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NdInPt4] _chemical_formula_sum '[Nd4 In4 Pt16]' _cell_volume [459.9312] _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 0.0000 1.0 In In1 4 0.2500 0.2500 0.7500 1.0 Pt Pt2 16 0.1244 0.1244 0.3756 1.0 ]
MP-20
mp-28283
CsTiCl3
data_[Cs2Ti2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.6564] _cell_length_b [7.6564] _cell_length_c [5.6721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CsTiCl3] _chemical_formula_sum '[Cs2 Ti2 Cl6]' _cell_volume [287.9562] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7500 1.0 Ti Ti1 2 0.0000 0.0000 0.0000 1.0 Cl Cl2 6 0.1574 0.3148 0.2500 1.0 ]
MP-20
mp-1077290
ErCu4Au
data_[Er4Cu16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0920] _cell_length_b [7.0920] _cell_length_c [7.0920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErCu4Au] _chemical_formula_sum '[Er4 Cu16 Au4]' _cell_volume [356.6956] _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 [ Er Er0 4 0.0000 0.0000 0.0000 1.0 Cu Cu1 16 0.1243 0.1243 0.3757 1.0 Au Au2 4 0.2500 0.2500 0.7500 1.0 ]
MP-20
mp-9889
GaS
data_[Ga6S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6370] _cell_length_b [3.6370] _cell_length_c [26.0989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [GaS] _chemical_formula_sum '[Ga6 S6]' _cell_volume [298.9770] _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 [ Ga Ga0 6 0.0000 0.0000 0.0472 1.0 S S1 6 0.0000 0.0000 0.2448 1.0 ]
MP-20
mp-1213022
ErRhO3
data_[Er4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.7680] _cell_length_b [7.6466] _cell_length_c [5.2796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErRhO3] _chemical_formula_sum '[Er4 Rh4 O12]' _cell_volume [232.8616] _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 [ Er Er0 4 0.0836 0.7500 0.5294 1.0 Rh Rh1 4 0.0000 0.0000 0.0000 1.0 O O2 8 0.1895 0.0658 0.3226 1.0 O O3 4 0.0557 0.2500 0.8613 1.0 ]
MP-20
mp-1120781
Ni3Se4
data_[Ni24Se32] 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 [Fd-3m] _cell_length_a [9.9914] _cell_length_b [9.9914] _cell_length_c [9.9914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ni3Se4] _chemical_formula_sum '[Ni24 Se32]' _cell_volume [997.4366] _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 [ Ni Ni0 16 0.1250 0.1250 0.6250 1.0 Ni Ni1 8 0.0000 0.0000 0.0000 1.0 Se Se2 32 0.1160 0.1160 0.3840 1.0 ]
MP-20
mp-1226226
CrRe5B2
data_[Cr2Re10B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.2122] _cell_length_b [2.9094] _cell_length_c [9.3324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [CrRe5B2] _chemical_formula_sum '[Cr2 Re10 B4]' _cell_volume [195.8224] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 2 0.0000 0.0000 0.4251 1.0 Re Re1 4 0.1821 0.0000 0.1319 1.0 Re Re2 4 0.3043 0.0000 0.8631 1.0 Re Re3 2 0.5000 0.0000 0.5728 1.0 B B4 2 0.0000 0.0000 0.7552 1.0 B B5 2 0.5000 0.0000 0.2568 1.0 ]
MP-20
mp-1585
V3Co
data_[V6Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.6521] _cell_length_b [4.6521] _cell_length_c [4.6521] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [V3Co] _chemical_formula_sum '[V6 Co2]' _cell_volume [100.6816] _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 6 0.0000 0.5000 0.2500 1.0 Co Co1 2 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1180659
KSe3
data_[K4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [11.3073] _cell_length_b [6.4902] _cell_length_c [8.1201] _cell_angle_alpha [90.0000] _cell_angle_beta [100.1602] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [KSe3] _chemical_formula_sum '[K4 Se12]' _cell_volume [586.5574] _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 0.1069 0.0173 0.7323 1.0 Se Se1 4 0.0683 0.6542 0.1341 1.0 Se Se2 4 0.1873 0.1687 0.3622 1.0 Se Se3 4 0.2156 0.9287 0.1564 1.0 ]
MP-20
mp-1184860
HoMg2
data_[Ho8Mg16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.5107] _cell_length_b [8.5107] _cell_length_c [8.5107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HoMg2] _chemical_formula_sum '[Ho8 Mg16]' _cell_volume [616.4437] _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 [ Ho Ho0 8 0.0000 0.0000 0.0000 1.0 Mg Mg1 16 0.1250 0.1250 0.6250 1.0 ]
MP-20
mp-570428
Sc3In
data_[Sc3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5329] _cell_length_b [4.5329] _cell_length_c [4.5329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3In] _chemical_formula_sum '[Sc3 In1]' _cell_volume [93.1378] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 3 0.0000 0.5000 0.5000 1.0 In In1 1 0.0000 0.0000 0.0000 1.0 ]
MP-20
mp-1224417
Ge2Bi2Te5
data_[Ge6Bi6Te15] 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 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.3234] _cell_length_b [4.3234] _cell_length_c [57.1945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Ge2Bi2Te5] _chemical_formula_sum '[Ge6 Bi6 Te15]' _cell_volume [925.8388] _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 [ Ge Ge0 3 0.0000 0.0000 0.0953 1.0 Ge Ge1 3 0.0000 0.0000 0.4945 1.0 Bi Bi2 3 0.0000 0.0000 0.3043 1.0 Bi Bi3 3 0.0000 0.0000 0.8974 1.0 Te Te4 3 0.0000 0.0000 0.0020 1.0 Te Te5 3 0.0000 0.0000 0.1989 1.0 Te Te6 3 0.0000 0.0000 0.4042 1.0 Te Te7 3 0.0000 0.0000 0.6002 1.0 Te Te8 3 0.0000 0.0000 0.8032 1.0 ]
MP-20
mp-568116
Lu2(CN2)3
data_[Lu6C9N18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [6.2347] _cell_length_b [6.2347] _cell_length_c [15.0077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Lu2(CN2)3] _chemical_formula_sum '[Lu6 C9 N18]' _cell_volume [505.2181] _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 [ Lu Lu0 6 0.0000 0.0000 0.1722 1.0 C C1 9 0.0000 0.2894 0.0000 1.0 N N2 18 0.0046 0.4237 0.5907 1.0 ]
MP-20
mp-865529
Ti2NiIr
data_[Ti8Ni4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1270] _cell_length_b [6.1270] _cell_length_c [6.1270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2NiIr] _chemical_formula_sum '[Ti8 Ni4 Ir4]' _cell_volume [230.0063] _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 [ Ti Ti0 8 0.2500 0.2500 0.2500 1.0 Ni Ni1 4 0.0000 0.0000 0.0000 1.0 Ir Ir2 4 0.0000 0.0000 0.5000 1.0 ]
MP-20
mp-1189241
GdAs2Au
data_[Gd8As16Au8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.7296] _cell_length_b [5.7158] _cell_length_c [20.5042] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [GdAs2Au] _chemical_formula_sum '[Gd8 As16 Au8]' _cell_volume [671.4956] _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 [ Gd Gd0 8 0.0000 0.2372 0.8828 1.0 As As1 8 0.0000 0.2370 0.6547 1.0 As As2 8 0.2273 0.0000 0.5000 1.0 Au Au3 8 0.2500 0.0159 0.2500 1.0 ]
MP-20
mp-1104538
Tm(FeSn)6
data_[Tm1Fe6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4120] _cell_length_b [5.4120] _cell_length_c [8.9162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Tm(FeSn)6] _chemical_formula_sum '[Tm1 Fe6 Sn6]' _cell_volume [226.1659] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.0000 1.0 Fe Fe1 6 0.0000 0.5000 0.2456 1.0 Sn Sn2 2 0.0000 0.0000 0.3366 1.0 Sn Sn3 2 0.3333 0.6667 0.0000 1.0 Sn Sn4 2 0.3333 0.6667 0.5000 1.0 ]
MP-20
mp-756354
SrSc2O4
data_[Sr4Sc8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2101] _cell_length_b [10.5409] _cell_length_c [10.6856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrSc2O4] _chemical_formula_sum '[Sr4 Sc8 O16]' _cell_volume [361.5758] _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 0.1099 0.7500 1.0 Sc Sc1 8 0.0000 0.3645 0.5706 1.0 O O2 8 0.0000 0.2629 0.1048 1.0 O O3 4 0.0000 0.0000 0.0000 1.0 O O4 4 0.0000 0.4351 0.7500 1.0 ]