# generated using pymatgen data_HfNi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22005629 _cell_length_b 5.22005624 _cell_length_c 21.19139179 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000026 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNi3 _chemical_formula_sum 'Hf10 Ni30' _cell_volume 500.08114418 _cell_formula_units_Z 10 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 1 0.33333300 0.66666700 0.95387856 1.0 Hf Hf1 1 0.66666700 0.33333300 0.45387856 1.0 Hf Hf2 1 0.66666700 0.33333300 0.04612144 1.0 Hf Hf3 1 0.33333300 0.66666700 0.54612144 1.0 Hf Hf4 1 0.33333300 0.66666700 0.15104011 1.0 Hf Hf5 1 0.66666700 0.33333300 0.65104011 1.0 Hf Hf6 1 0.66666700 0.33333300 0.84895989 1.0 Hf Hf7 1 0.33333300 0.66666700 0.34895989 1.0 Hf Hf8 1 0.00000000 0.00000000 0.75000000 1.0 Hf Hf9 1 0.00000000 0.00000000 0.25000000 1.0 Ni Ni10 1 0.83241195 0.16758905 0.35048797 1.0 Ni Ni11 1 0.83241195 0.66482291 0.35048797 1.0 Ni Ni12 1 0.33517709 0.16758905 0.35048797 1.0 Ni Ni13 1 0.66482291 0.83241195 0.85048797 1.0 Ni Ni14 1 0.16758905 0.33517709 0.64951203 1.0 Ni Ni15 1 0.16758905 0.83241195 0.85048797 1.0 Ni Ni16 1 0.16758905 0.33517709 0.85048797 1.0 Ni Ni17 1 0.83241195 0.16758905 0.14951203 1.0 Ni Ni18 1 0.33517709 0.16758905 0.14951203 1.0 Ni Ni19 1 0.66482291 0.83241195 0.64951203 1.0 Ni Ni20 1 0.51118163 0.02236226 0.25000000 1.0 Ni Ni21 1 0.48881837 0.51118163 0.75000000 1.0 Ni Ni22 1 0.02236226 0.51118163 0.75000000 1.0 Ni Ni23 1 0.97763774 0.48881837 0.25000000 1.0 Ni Ni24 1 0.51118163 0.48881837 0.25000000 1.0 Ni Ni25 1 0.48881837 0.97763774 0.75000000 1.0 Ni Ni26 1 0.15577787 0.31155574 0.05122590 1.0 Ni Ni27 1 0.84422213 0.15577787 0.55122590 1.0 Ni Ni28 1 0.31155574 0.15577787 0.55122590 1.0 Ni Ni29 1 0.68844426 0.84422213 0.05122590 1.0 Ni Ni30 1 0.15577787 0.84422213 0.05122590 1.0 Ni Ni31 1 0.84422213 0.68844426 0.94877410 1.0 Ni Ni32 1 0.84422213 0.15577787 0.94877410 1.0 Ni Ni33 1 0.84422213 0.68844426 0.55122590 1.0 Ni Ni34 1 0.31155574 0.15577787 0.94877410 1.0 Ni Ni35 1 0.68844426 0.84422213 0.44877410 1.0 Ni Ni36 1 0.15577787 0.31155574 0.44877410 1.0 Ni Ni37 1 0.15577787 0.84422213 0.44877410 1.0 Ni Ni38 1 0.83241195 0.66482291 0.14951203 1.0 Ni Ni39 1 0.16758905 0.83241195 0.64951203 1.0