# generated using pymatgen data_Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.80676800 _cell_length_b 4.66974235 _cell_length_c 36.64514614 _cell_angle_alpha 89.99998883 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.48926308 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe _chemical_formula_sum Fe40 _cell_volume 458.10079728 _cell_formula_units_Z 40 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 Fe Fe0 1 0.799722 0.599440 0.602498 1 Fe Fe1 1 0.097205 0.194412 0.578153 1 Fe Fe2 1 0.400488 0.800977 0.552569 1 Fe Fe3 1 0.899594 0.799189 0.676195 1 Fe Fe4 1 0.199409 0.398816 0.651654 1 Fe Fe5 1 0.499262 0.998525 0.627145 1 Fe Fe6 1 0.000000 0.000000 0.750000 1 Fe Fe7 1 0.599726 0.199452 0.700756 1 Fe Fe8 1 0.299862 0.599725 0.725380 1 Fe Fe9 1 0.200278 0.400560 0.897502 1 Fe Fe10 1 0.599512 0.199023 0.947431 1 Fe Fe11 1 0.902795 0.805588 0.921847 1 Fe Fe12 1 0.500738 0.001475 0.872855 1 Fe Fe13 1 0.800591 0.601184 0.848346 1 Fe Fe14 1 0.700138 0.400275 0.774620 1 Fe Fe15 1 0.400274 0.800548 0.799244 1 Fe Fe16 1 0.100406 0.200811 0.823805 1 Fe Fe17 1 0.000000 0.000000 0.250000 1 Fe Fe18 1 0.599726 0.199452 0.299244 1 Fe Fe19 1 0.299862 0.599725 0.274620 1 Fe Fe20 1 0.899594 0.799189 0.323805 1 Fe Fe21 1 0.499262 0.998525 0.372855 1 Fe Fe22 1 0.199409 0.398816 0.348346 1 Fe Fe23 1 0.200278 0.400560 0.102498 1 Fe Fe24 1 0.800591 0.601184 0.151654 1 Fe Fe25 1 0.301005 0.602009 0.030709 1 Fe Fe26 1 0.301005 0.602009 0.969291 1 Fe Fe27 1 0.599512 0.199023 0.052569 1 Fe Fe28 1 0.902795 0.805588 0.078153 1 Fe Fe29 1 0.004942 0.009886 0.000000 1 Fe Fe30 1 0.500738 0.001475 0.127145 1 Fe Fe31 1 0.100406 0.200811 0.176195 1 Fe Fe32 1 0.700138 0.400275 0.225380 1 Fe Fe33 1 0.400274 0.800548 0.200756 1 Fe Fe34 1 0.698995 0.397991 0.469291 1 Fe Fe35 1 0.698995 0.397991 0.530709 1 Fe Fe36 1 0.995058 0.990114 0.500000 1 Fe Fe37 1 0.400488 0.800977 0.447431 1 Fe Fe38 1 0.799722 0.599440 0.397502 1 Fe Fe39 1 0.097205 0.194412 0.421847 1