# generated using pymatgen data_ZrMnSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89407300 _cell_length_b 9.05190400 _cell_length_c 9.86220600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMnSi2 _chemical_formula_sum 'Zr12 Mn12 Si24' _cell_volume 704.71764771 _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 0.74588700 0.82560200 0.04843900 1.0 Zr Zr1 1 0.74588700 0.17439800 0.95156100 1.0 Zr Zr2 1 0.25411300 0.67439800 0.54843900 1.0 Zr Zr3 1 0.25411300 0.32560200 0.45156100 1.0 Zr Zr4 1 0.25411300 0.17439800 0.95156100 1.0 Zr Zr5 1 0.25411300 0.82560200 0.04843900 1.0 Zr Zr6 1 0.74588700 0.32560200 0.45156100 1.0 Zr Zr7 1 0.74588700 0.67439800 0.54843900 1.0 Zr Zr8 1 0.50000000 0.83119000 0.32129200 1.0 Zr Zr9 1 0.50000000 0.16881000 0.67870800 1.0 Zr Zr10 1 0.50000000 0.66881000 0.82129200 1.0 Zr Zr11 1 0.50000000 0.33119000 0.17870800 1.0 Mn Mn12 1 0.74991700 0.58402000 0.25146100 1.0 Mn Mn13 1 0.74991700 0.41598000 0.74853900 1.0 Mn Mn14 1 0.25008300 0.91598000 0.75146100 1.0 Mn Mn15 1 0.25008300 0.08402000 0.24853900 1.0 Mn Mn16 1 0.25008300 0.41598000 0.74853900 1.0 Mn Mn17 1 0.25008300 0.58402000 0.25146100 1.0 Mn Mn18 1 0.74991700 0.08402000 0.24853900 1.0 Mn Mn19 1 0.74991700 0.91598000 0.75146100 1.0 Mn Mn20 1 0.74702400 0.00000000 0.50000000 1.0 Mn Mn21 1 0.25297600 0.50000000 0.00000000 1.0 Mn Mn22 1 0.25297600 0.00000000 0.50000000 1.0 Mn Mn23 1 0.74702400 0.50000000 0.00000000 1.0 Si Si24 1 0.85026000 0.83487200 0.31910600 1.0 Si Si25 1 0.85026000 0.16512800 0.68089400 1.0 Si Si26 1 0.14974000 0.66512800 0.81910600 1.0 Si Si27 1 0.14974000 0.33487200 0.18089400 1.0 Si Si28 1 0.14974000 0.16512800 0.68089400 1.0 Si Si29 1 0.14974000 0.83487200 0.31910600 1.0 Si Si30 1 0.85026000 0.33487200 0.18089400 1.0 Si Si31 1 0.85026000 0.66512800 0.81910600 1.0 Si Si32 1 0.50000000 0.53872300 0.37962200 1.0 Si Si33 1 0.50000000 0.46127700 0.62037800 1.0 Si Si34 1 0.50000000 0.96127700 0.87962200 1.0 Si Si35 1 0.50000000 0.03872300 0.12037800 1.0 Si Si36 1 0.00000000 0.53956500 0.37419400 1.0 Si Si37 1 0.00000000 0.46043500 0.62580600 1.0 Si Si38 1 0.00000000 0.96043500 0.87419400 1.0 Si Si39 1 0.00000000 0.03956500 0.12580600 1.0 Si Si40 1 0.50000000 0.62206400 0.10637600 1.0 Si Si41 1 0.50000000 0.37793600 0.89362400 1.0 Si Si42 1 0.50000000 0.87793600 0.60637600 1.0 Si Si43 1 0.50000000 0.12206400 0.39362400 1.0 Si Si44 1 0.00000000 0.60889300 0.10281300 1.0 Si Si45 1 0.00000000 0.39110700 0.89718700 1.0 Si Si46 1 0.00000000 0.89110700 0.60281300 1.0 Si Si47 1 0.00000000 0.10889300 0.39718700 1.0