# generated using pymatgen data_ZrFe12Si2B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.92532490 _cell_length_b 9.92532490 _cell_length_c 9.92532490 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrFe12Si2B _chemical_formula_sum 'Zr4 Fe48 Si8 B4' _cell_volume 752.68334238 _cell_formula_units_Z 4 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 0.00000000 0.50000000 0.50000000 1.0 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1.0 Zr Zr2 1 0.50000000 0.50000000 0.00000000 1.0 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1.0 Fe Fe4 1 0.25410900 0.25410900 0.49121800 1.0 Fe Fe5 1 0.00000000 0.49235500 0.23341400 1.0 Fe Fe6 1 0.49900300 0.75599600 0.00000000 1.0 Fe Fe7 1 0.49235500 0.00000000 0.23341400 1.0 Fe Fe8 1 0.76947100 0.76947100 0.00000000 1.0 Fe Fe9 1 0.50099700 0.50099700 0.25699300 1.0 Fe Fe10 1 0.24400400 0.24400400 0.74300700 1.0 Fe Fe11 1 0.49900300 0.00000000 0.75599600 1.0 Fe Fe12 1 0.76289100 0.50878200 0.76289100 1.0 Fe Fe13 1 0.74105800 0.50764500 0.50764500 1.0 Fe Fe14 1 0.74300700 0.24400400 0.24400400 1.0 Fe Fe15 1 0.50000000 0.25000000 0.75000000 1.0 Fe Fe16 1 0.25000000 0.75000000 0.50000000 1.0 Fe Fe17 1 0.49235500 0.23341400 0.00000000 1.0 Fe Fe18 1 0.50000000 0.75000000 0.25000000 1.0 Fe Fe19 1 0.76658600 0.76658600 0.25894200 1.0 Fe Fe20 1 0.50764500 0.74105800 0.50764500 1.0 Fe Fe21 1 0.23710900 0.00000000 0.74589100 1.0 Fe Fe22 1 0.00000000 0.23052900 0.23052900 1.0 Fe Fe23 1 0.23341400 0.00000000 0.49235500 1.0 Fe Fe24 1 0.50099700 0.25699300 0.50099700 1.0 Fe Fe25 1 0.23710900 0.74589100 0.00000000 1.0 Fe Fe26 1 0.23052900 0.00000000 0.23052900 1.0 Fe Fe27 1 0.50764500 0.50764500 0.74105800 1.0 Fe Fe28 1 0.75000000 0.50000000 0.25000000 1.0 Fe Fe29 1 0.49121800 0.25410900 0.25410900 1.0 Fe Fe30 1 0.25410900 0.49121800 0.25410900 1.0 Fe Fe31 1 0.25894200 0.76658600 0.76658600 1.0 Fe Fe32 1 0.74589100 0.23710900 0.00000000 1.0 Fe Fe33 1 0.50878200 0.76289100 0.76289100 1.0 Fe Fe34 1 0.74589100 0.00000000 0.23710900 1.0 Fe Fe35 1 0.76947100 0.00000000 0.76947100 1.0 Fe Fe36 1 0.00000000 0.74589100 0.23710900 1.0 Fe Fe37 1 0.76658600 0.25894200 0.76658600 1.0 Fe Fe38 1 0.75599600 0.49900300 0.00000000 1.0 Fe Fe39 1 0.76289100 0.76289100 0.50878200 1.0 Fe Fe40 1 0.00000000 0.23341400 0.49235500 1.0 Fe Fe41 1 0.25000000 0.50000000 0.75000000 1.0 Fe Fe42 1 0.00000000 0.49900300 0.75599600 1.0 Fe Fe43 1 0.75599600 0.00000000 0.49900300 1.0 Fe Fe44 1 0.24400400 0.74300700 0.24400400 1.0 Fe Fe45 1 0.00000000 0.75599600 0.49900300 1.0 Fe Fe46 1 0.75000000 0.25000000 0.50000000 1.0 Fe Fe47 1 0.00000000 0.23710900 0.74589100 1.0 Fe Fe48 1 0.25699300 0.50099700 0.50099700 1.0 Fe Fe49 1 0.00000000 0.76947100 0.76947100 1.0 Fe Fe50 1 0.23052900 0.23052900 0.00000000 1.0 Fe Fe51 1 0.23341400 0.49235500 0.00000000 1.0 Si Si52 1 0.00000000 0.27809600 0.00000000 1.0 Si Si53 1 0.00000000 0.00000000 0.52553200 1.0 Si Si54 1 0.47446800 0.47446800 0.47446800 1.0 Si Si55 1 0.00000000 0.00000000 0.27809600 1.0 Si Si56 1 0.00000000 0.52553200 0.00000000 1.0 Si Si57 1 0.52553200 0.00000000 0.00000000 1.0 Si Si58 1 0.27809600 0.00000000 0.00000000 1.0 Si Si59 1 0.72190400 0.72190400 0.72190400 1.0 B B60 1 0.26294600 0.26294600 0.26294600 1.0 B B61 1 0.73705400 0.00000000 0.00000000 1.0 B B62 1 0.00000000 0.73705400 0.00000000 1.0 B B63 1 0.00000000 0.00000000 0.73705400 1.0