# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08770700 _cell_length_b 14.23979900 _cell_length_c 14.23982094 _cell_angle_alpha 89.96315561 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 626.10097497 _cell_formula_units_Z 18 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 0.00000000 0.99371400 0.01567800 1.0 Fe Fe1 1 0.00000000 0.32790200 0.01162900 1.0 Fe Fe2 1 0.00000000 0.67276900 0.99552100 1.0 Fe Fe3 1 0.50000000 0.16193100 0.15383400 1.0 Fe Fe4 1 0.50000000 0.49390500 0.15505800 1.0 Fe Fe5 1 0.50000000 0.84273900 0.17927100 1.0 Fe Fe6 1 0.00000000 0.99448100 0.34155300 1.0 Fe Fe7 1 0.00000000 0.33672700 0.34317500 1.0 Fe Fe8 1 0.00000000 0.67670400 0.33561300 1.0 Fe Fe9 1 0.50000000 0.50423900 0.48457100 1.0 Fe Fe10 1 0.50000000 0.14333400 0.50101300 1.0 Fe Fe11 1 0.50000000 0.83248900 0.48762600 1.0 Fe Fe12 1 0.00000000 0.00386800 0.67363100 1.0 Fe Fe13 1 0.00000000 0.32944400 0.67650000 1.0 Fe Fe14 1 0.00000000 0.66569800 0.68014200 1.0 Fe Fe15 1 0.50000000 0.16386800 0.82023300 1.0 Fe Fe16 1 0.50000000 0.49534300 0.81759500 1.0 Fe Fe17 1 0.50000000 0.83524300 0.81666300 1.0 O O18 1 0.50000000 0.26975600 0.06810200 1.0 O O19 1 0.50000000 0.93089600 0.06535700 1.0 O O20 1 0.00000000 0.10326500 0.10284700 1.0 O O21 1 0.00000000 0.43563200 0.10137700 1.0 O O22 1 0.00000000 0.90433500 0.23522500 1.0 O O23 1 0.50000000 0.72944300 0.26654900 1.0 O O24 1 0.50000000 0.60136300 0.39424300 1.0 O O25 1 0.50000000 0.93964500 0.40243800 1.0 O O26 1 0.00000000 0.10672200 0.43068600 1.0 O O27 1 0.00000000 0.43140700 0.43303500 1.0 O O28 1 0.00000000 0.76742900 0.43948000 1.0 O O29 1 0.50000000 0.06211100 0.60552800 1.0 O O30 1 0.50000000 0.26873800 0.72982500 1.0 O O31 1 0.50000000 0.60216000 0.73143000 1.0 O O32 1 0.50000000 0.93712300 0.72968700 1.0 O O33 1 0.00000000 0.10221000 0.77295000 1.0 O O34 1 0.00000000 0.43395200 0.76595200 1.0 O O35 1 0.00000000 0.76927400 0.76761900 1.0 F F36 1 0.50000000 0.60221000 0.06765200 1.0 F F37 1 0.00000000 0.76961200 0.10557100 1.0 F F38 1 0.00000000 0.23914200 0.23913000 1.0 F F39 1 0.00000000 0.55749300 0.22896200 1.0 F F40 1 0.50000000 0.07288500 0.26822000 1.0 F F41 1 0.50000000 0.39571500 0.26904500 1.0 F F42 1 0.50000000 0.26844000 0.39800700 1.0 F F43 1 0.00000000 0.23563600 0.56062200 1.0 F F44 1 0.00000000 0.56412400 0.56438100 1.0 F F45 1 0.00000000 0.89426300 0.56782700 1.0 F F46 1 0.50000000 0.40134200 0.59754900 1.0 F F47 1 0.50000000 0.73086800 0.60217100 1.0 F F48 1 0.00000000 0.23473600 0.90016300 1.0 F F49 1 0.00000000 0.56001000 0.89780800 1.0 F F50 1 0.00000000 0.89978300 0.89692100 1.0 F F51 1 0.50000000 0.06561500 0.93800200 1.0 F F52 1 0.50000000 0.39800500 0.93648500 1.0 F F53 1 0.50000000 0.74026800 0.92984600 1.0