# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09544200 _cell_length_b 14.22676700 _cell_length_c 14.22825778 _cell_angle_alpha 89.91465384 _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 626.58520069 _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 0.00556100 0.98490400 1.0 Fe Fe1 1 0.00000000 0.98735500 0.66824700 1.0 Fe Fe2 1 0.00000000 0.98694300 0.34380000 1.0 Fe Fe3 1 0.50000000 0.84620100 0.83706900 1.0 Fe Fe4 1 0.50000000 0.83751100 0.51200300 1.0 Fe Fe5 1 0.50000000 0.82461800 0.15033400 1.0 Fe Fe6 1 0.00000000 0.65515800 0.00348900 1.0 Fe Fe7 1 0.00000000 0.66349100 0.65732200 1.0 Fe Fe8 1 0.00000000 0.66038400 0.33009000 1.0 Fe Fe9 1 0.50000000 0.49914700 0.51542500 1.0 Fe Fe10 1 0.50000000 0.51934600 0.83110500 1.0 Fe Fe11 1 0.50000000 0.51243600 0.16919500 1.0 Fe Fe12 1 0.00000000 0.32195900 0.00072100 1.0 Fe Fe13 1 0.00000000 0.33517000 0.65746300 1.0 Fe Fe14 1 0.00000000 0.32049800 0.33600700 1.0 Fe Fe15 1 0.50000000 0.17154100 0.84408000 1.0 Fe Fe16 1 0.50000000 0.18091700 0.50523500 1.0 Fe Fe17 1 0.50000000 0.17967600 0.16886400 1.0 O O18 1 0.50000000 0.93786600 0.73377300 1.0 O O19 1 0.50000000 0.92693900 0.39522700 1.0 O O20 1 0.00000000 0.89626500 0.90525900 1.0 O O21 1 0.00000000 0.90291000 0.56160300 1.0 O O22 1 0.00000000 0.76791200 0.09738800 1.0 O O23 1 0.50000000 0.73251400 0.59964100 1.0 O O24 1 0.50000000 0.60289900 0.72505600 1.0 O O25 1 0.50000000 0.60020300 0.06670000 1.0 O O26 1 0.00000000 0.56625100 0.89755000 1.0 O O27 1 0.00000000 0.56503500 0.55744800 1.0 O O28 1 0.00000000 0.56487300 0.23593900 1.0 O O29 1 0.50000000 0.39531700 0.60297000 1.0 O O30 1 0.50000000 0.26928900 0.40017500 1.0 O O31 1 0.50000000 0.26782100 0.06470700 1.0 O O32 1 0.00000000 0.23629500 0.89373900 1.0 O O33 1 0.00000000 0.22891400 0.56921200 1.0 O O34 1 0.00000000 0.22967000 0.23329100 1.0 O O35 1 0.50000000 0.06803400 0.93435500 1.0 F F36 1 0.50000000 0.94129600 0.06976800 1.0 F F37 1 0.00000000 0.89616200 0.22635000 1.0 F F38 1 0.00000000 0.77088100 0.77304900 1.0 F F39 1 0.00000000 0.76198700 0.42865200 1.0 F F40 1 0.50000000 0.73074200 0.93340400 1.0 F F41 1 0.50000000 0.73579900 0.26818100 1.0 F F42 1 0.50000000 0.59958200 0.39769800 1.0 F F43 1 0.00000000 0.43053500 0.77116500 1.0 F F44 1 0.00000000 0.43648000 0.42897000 1.0 F F45 1 0.00000000 0.43414000 0.10467000 1.0 F F46 1 0.50000000 0.40011700 0.93815500 1.0 F F47 1 0.50000000 0.39872800 0.26604400 1.0 F F48 1 0.50000000 0.26686800 0.73208300 1.0 F F49 1 0.00000000 0.10607700 0.76361700 1.0 F F50 1 0.00000000 0.10004300 0.43390400 1.0 F F51 1 0.00000000 0.09775400 0.10527700 1.0 F F52 1 0.50000000 0.06651300 0.60004400 1.0 F F53 1 0.50000000 0.05937600 0.26958100 1.0