# generated using pymatgen data_ZrFeSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13535000 _cell_length_b 9.77765984 _cell_length_c 14.22722500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.22476669 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFeSi2 _chemical_formula_sum 'Zr12 Fe12 Si24' _cell_volume 689.30092413 _cell_formula_units_Z 12 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 1 0.20236500 0.40472900 0.81726900 1.0 Zr Zr1 1 0.79763500 0.59527100 0.18273100 1.0 Zr Zr2 1 0.29763500 0.59527100 0.31726900 1.0 Zr Zr3 1 0.70236500 0.40472900 0.68273100 1.0 Zr Zr4 1 0.46501700 0.93003300 0.82480000 1.0 Zr Zr5 1 0.53498300 0.06996700 0.17520000 1.0 Zr Zr6 1 0.03498300 0.06996700 0.32480000 1.0 Zr Zr7 1 0.96501700 0.93003300 0.67520000 1.0 Zr Zr8 1 0.12378500 0.24756900 0.58236800 1.0 Zr Zr9 1 0.87621600 0.75243100 0.41763200 1.0 Zr Zr10 1 0.37621500 0.75243100 0.08236800 1.0 Zr Zr11 1 0.62378400 0.24756900 0.91763200 1.0 Fe Fe12 1 0.00000000 0.50000000 0.50000000 1.0 Fe Fe13 1 0.50000000 0.50000000 0.50000000 1.0 Fe Fe14 1 0.00000000 0.50000000 0.00000000 1.0 Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0 Fe Fe16 1 0.08759500 0.67519000 0.75000000 1.0 Fe Fe17 1 0.41240500 0.32481000 0.25000000 1.0 Fe Fe18 1 0.91240500 0.32481000 0.25000000 1.0 Fe Fe19 1 0.58759500 0.67519000 0.75000000 1.0 Fe Fe20 1 0.04026700 0.08053300 0.87689300 1.0 Fe Fe21 1 0.95973300 0.91946700 0.12310700 1.0 Fe Fe22 1 0.45973300 0.91946700 0.37689300 1.0 Fe Fe23 1 0.54026700 0.08053300 0.62310700 1.0 Si Si24 1 0.24418500 0.00000000 0.50000000 1.0 Si Si25 1 0.74418500 0.00000000 0.00000000 1.0 Si Si26 1 0.75581500 0.00000000 0.50000000 1.0 Si Si27 1 0.25581500 0.00000000 0.00000000 1.0 Si Si28 1 0.83344000 0.16688100 0.75000000 1.0 Si Si29 1 0.66656000 0.83311900 0.25000000 1.0 Si Si30 1 0.16656000 0.83311900 0.25000000 1.0 Si Si31 1 0.33344000 0.16688100 0.75000000 1.0 Si Si32 1 0.33132400 0.66264900 0.89721800 1.0 Si Si33 1 0.66867600 0.33735100 0.10278200 1.0 Si Si34 1 0.16867600 0.33735100 0.39721800 1.0 Si Si35 1 0.83132400 0.66264900 0.60278200 1.0 Si Si36 1 0.41090200 0.82180400 0.64435900 1.0 Si Si37 1 0.58909800 0.17819600 0.35564100 1.0 Si Si38 1 0.08909800 0.17819600 0.14435900 1.0 Si Si39 1 0.91090200 0.82180400 0.85564100 1.0 Si Si40 1 0.26496000 0.52992100 0.64336100 1.0 Si Si41 1 0.73504000 0.47007900 0.35663900 1.0 Si Si42 1 0.23504000 0.47007900 0.14336100 1.0 Si Si43 1 0.76496000 0.52992100 0.85663900 1.0 Si Si44 1 0.35965900 0.71931800 0.49287800 1.0 Si Si45 1 0.64034100 0.28068200 0.50712200 1.0 Si Si46 1 0.14034100 0.28068200 0.99287800 1.0 Si Si47 1 0.85965900 0.71931800 0.00712200 1.0