# generated using pymatgen data_Ca6ThNi4Sn13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.18967731 _cell_length_b 11.18967731 _cell_length_c 4.63565598 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca6ThNi4Sn13 _chemical_formula_sum 'Ca6 Th1 Ni4 Sn13' _cell_volume 580.42528499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.84066501 0.17026830 0.00000000 1.0 Ca Ca1 1 0.82973170 0.84066501 0.00000000 1.0 Ca Ca2 1 0.15933499 0.82973170 0.00000000 1.0 Ca Ca3 1 0.17026830 0.15933499 0.00000000 1.0 Ca Ca4 1 0.00000000 0.50000000 0.00000000 1.0 Ca Ca5 1 0.50000000 0.00000000 0.00000000 1.0 Th Th6 1 0.50000000 0.50000000 0.50000000 1.0 Ni Ni7 1 0.77065942 0.61775865 0.50000000 1.0 Ni Ni8 1 0.38224135 0.77065942 0.50000000 1.0 Ni Ni9 1 0.61775865 0.22934058 0.50000000 1.0 Ni Ni10 1 0.22934058 0.38224135 0.50000000 1.0 Sn Sn11 1 0.02101156 0.28590715 0.50000000 1.0 Sn Sn12 1 0.97898844 0.71409285 0.50000000 1.0 Sn Sn13 1 0.21315824 0.61172639 0.50000000 1.0 Sn Sn14 1 0.57594651 0.30447915 0.00000000 1.0 Sn Sn15 1 0.69552085 0.57594651 0.00000000 1.0 Sn Sn16 1 0.78684176 0.38827361 0.50000000 1.0 Sn Sn17 1 0.71409285 0.02101156 0.50000000 1.0 Sn Sn18 1 0.00000000 0.00000000 0.50000000 1.0 Sn Sn19 1 0.28590715 0.97898844 0.50000000 1.0 Sn Sn20 1 0.42405349 0.69552085 0.00000000 1.0 Sn Sn21 1 0.61172639 0.78684176 0.50000000 1.0 Sn Sn22 1 0.30447915 0.42405349 0.00000000 1.0 Sn Sn23 1 0.38827361 0.21315824 0.50000000 1.0