# generated using pymatgen data_Ti4Si4Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09878900 _cell_length_b 12.74771200 _cell_length_c 15.67259200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Si4Ni _chemical_formula_sum 'Ti32 Si32 Ni8' _cell_volume 1018.68546914 _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 Ti Ti0 1 0.25000000 0.96948300 0.44632700 1.0 Ti Ti1 1 0.25000000 0.53051700 0.94632700 1.0 Ti Ti2 1 0.75000000 0.03051700 0.55367300 1.0 Ti Ti3 1 0.75000000 0.46948300 0.05367300 1.0 Ti Ti4 1 0.75000000 0.84950000 0.03695200 1.0 Ti Ti5 1 0.75000000 0.65050000 0.53695200 1.0 Ti Ti6 1 0.25000000 0.15050000 0.96304800 1.0 Ti Ti7 1 0.25000000 0.34950000 0.46304800 1.0 Ti Ti8 1 0.75000000 0.82075500 0.70977000 1.0 Ti Ti9 1 0.75000000 0.67924500 0.20977000 1.0 Ti Ti10 1 0.25000000 0.17924500 0.29023000 1.0 Ti Ti11 1 0.25000000 0.32075500 0.79023000 1.0 Ti Ti12 1 0.75000000 0.18169700 0.85153800 1.0 Ti Ti13 1 0.75000000 0.31830300 0.35153800 1.0 Ti Ti14 1 0.25000000 0.81830300 0.14846200 1.0 Ti Ti15 1 0.25000000 0.68169700 0.64846200 1.0 Ti Ti16 1 0.75000000 0.23620100 0.05380400 1.0 Ti Ti17 1 0.75000000 0.26379900 0.55380400 1.0 Ti Ti18 1 0.25000000 0.76379900 0.94619600 1.0 Ti Ti19 1 0.25000000 0.73620100 0.44619600 1.0 Ti Ti20 1 0.25000000 0.95666200 0.67824900 1.0 Ti Ti21 1 0.25000000 0.54333800 0.17824900 1.0 Ti Ti22 1 0.75000000 0.04333800 0.32175100 1.0 Ti Ti23 1 0.75000000 0.45666200 0.82175100 1.0 Ti Ti24 1 0.49720000 0.54249400 0.36598600 1.0 Ti Ti25 1 0.00280000 0.95750600 0.86598600 1.0 Ti Ti26 1 0.99720000 0.45750600 0.63401400 1.0 Ti Ti27 1 0.50280000 0.04249400 0.13401400 1.0 Ti Ti28 1 0.50280000 0.45750600 0.63401400 1.0 Ti Ti29 1 0.99720000 0.04249400 0.13401400 1.0 Ti Ti30 1 0.00280000 0.54249400 0.36598600 1.0 Ti Ti31 1 0.49720000 0.95750600 0.86598600 1.0 Si Si32 1 0.75000000 0.88911300 0.43218200 1.0 Si Si33 1 0.75000000 0.61088700 0.93218200 1.0 Si Si34 1 0.25000000 0.11088700 0.56781800 1.0 Si Si35 1 0.25000000 0.38911300 0.06781800 1.0 Si Si36 1 0.25000000 0.51820000 0.77012600 1.0 Si Si37 1 0.25000000 0.98180000 0.27012600 1.0 Si Si38 1 0.75000000 0.48180000 0.22987400 1.0 Si Si39 1 0.75000000 0.01820000 0.72987400 1.0 Si Si40 1 0.25000000 0.28941200 0.62079100 1.0 Si Si41 1 0.25000000 0.21058800 0.12079100 1.0 Si Si42 1 0.75000000 0.71058800 0.37920900 1.0 Si Si43 1 0.75000000 0.78941200 0.87920900 1.0 Si Si44 1 0.25000000 0.38445900 0.30272200 1.0 Si Si45 1 0.25000000 0.11554100 0.80272200 1.0 Si Si46 1 0.75000000 0.61554100 0.69727800 1.0 Si Si47 1 0.75000000 0.88445900 0.19727800 1.0 Si Si48 1 0.75000000 0.05537700 0.98616500 1.0 Si Si49 1 0.75000000 0.44462300 0.48616500 1.0 Si Si50 1 0.25000000 0.94462300 0.01383500 1.0 Si Si51 1 0.25000000 0.55537700 0.51383500 1.0 Si Si52 1 0.25000000 0.69239600 0.28309200 1.0 Si Si53 1 0.25000000 0.80760400 0.78309200 1.0 Si Si54 1 0.75000000 0.30760400 0.71690800 1.0 Si Si55 1 0.75000000 0.19239600 0.21690800 1.0 Si Si56 1 0.49542300 0.66024200 0.06434600 1.0 Si Si57 1 0.00457700 0.83975800 0.56434600 1.0 Si Si58 1 0.99542300 0.33975800 0.93565400 1.0 Si Si59 1 0.50457700 0.16024200 0.43565400 1.0 Si Si60 1 0.50457700 0.33975800 0.93565400 1.0 Si Si61 1 0.99542300 0.16024200 0.43565400 1.0 Si Si62 1 0.00457700 0.66024200 0.06434600 1.0 Si Si63 1 0.49542300 0.83975800 0.56434600 1.0 Ni Ni64 1 0.99690800 0.34155700 0.18511100 1.0 Ni Ni65 1 0.50309200 0.15844300 0.68511100 1.0 Ni Ni66 1 0.49690800 0.65844300 0.81488900 1.0 Ni Ni67 1 0.00309200 0.84155700 0.31488900 1.0 Ni Ni68 1 0.00309200 0.65844300 0.81488900 1.0 Ni Ni69 1 0.49690800 0.84155700 0.31488900 1.0 Ni Ni70 1 0.50309200 0.34155700 0.18511100 1.0 Ni Ni71 1 0.99690800 0.15844300 0.68511100 1.0