# generated using pymatgen data_FeOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.13048987 _cell_length_b 14.23480652 _cell_length_c 3.10529200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.18852325 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeOF _chemical_formula_sum 'Fe18 O18 F18' _cell_volume 624.60992401 _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 0.01704300 0.99068600 0.00000000 1.0 Fe Fe1 1 0.00552500 0.32356500 0.00000000 1.0 Fe Fe2 1 0.00114600 0.67581000 0.00000000 1.0 Fe Fe3 1 0.15341800 0.16199900 0.50000000 1.0 Fe Fe4 1 0.17584800 0.51151300 0.50000000 1.0 Fe Fe5 1 0.16466800 0.82369800 0.50000000 1.0 Fe Fe6 1 0.34858100 0.99730200 0.00000000 1.0 Fe Fe7 1 0.34440500 0.33633400 0.00000000 1.0 Fe Fe8 1 0.32955400 0.67162300 0.00000000 1.0 Fe Fe9 1 0.48082400 0.50703100 0.50000000 1.0 Fe Fe10 1 0.50431800 0.14663100 0.50000000 1.0 Fe Fe11 1 0.50757500 0.85107600 0.50000000 1.0 Fe Fe12 1 0.66585900 0.99959700 0.00000000 1.0 Fe Fe13 1 0.67896000 0.33002600 0.00000000 1.0 Fe Fe14 1 0.68020800 0.66619900 0.00000000 1.0 Fe Fe15 1 0.81406100 0.15579200 0.50000000 1.0 Fe Fe16 1 0.81734100 0.49869900 0.50000000 1.0 Fe Fe17 1 0.81286600 0.83905200 0.50000000 1.0 O O18 1 0.06740700 0.27186900 0.50000000 1.0 O O19 1 0.06846500 0.92913900 0.50000000 1.0 O O20 1 0.10174700 0.10243000 0.00000000 1.0 O O21 1 0.10141000 0.76467400 0.00000000 1.0 O O22 1 0.22895800 0.56330900 0.00000000 1.0 O O23 1 0.26710100 0.73389200 0.50000000 1.0 O O24 1 0.39608300 0.60572900 0.50000000 1.0 O O25 1 0.39698900 0.93422300 0.50000000 1.0 O O26 1 0.43541300 0.10234800 0.00000000 1.0 O O27 1 0.43001100 0.43509700 0.00000000 1.0 O O28 1 0.56834500 0.90006400 0.00000000 1.0 O O29 1 0.60459300 0.06346400 0.50000000 1.0 O O30 1 0.73098700 0.26741100 0.50000000 1.0 O O31 1 0.73339100 0.60244600 0.50000000 1.0 O O32 1 0.72972000 0.93828500 0.50000000 1.0 O O33 1 0.76739400 0.09788500 0.00000000 1.0 O O34 1 0.77066800 0.43510100 0.00000000 1.0 O O35 1 0.76573100 0.77139200 0.00000000 1.0 F F36 1 0.05969100 0.59673600 0.50000000 1.0 F F37 1 0.09937100 0.43728000 0.00000000 1.0 F F38 1 0.23740300 0.23363900 0.00000000 1.0 F F39 1 0.23223500 0.90168200 0.00000000 1.0 F F40 1 0.26715800 0.06824000 0.50000000 1.0 F F41 1 0.26236900 0.39215600 0.50000000 1.0 F F42 1 0.40036800 0.26614100 0.50000000 1.0 F F43 1 0.44068800 0.77192900 0.00000000 1.0 F F44 1 0.56366300 0.23531300 0.00000000 1.0 F F45 1 0.56431100 0.56644100 0.00000000 1.0 F F46 1 0.60043000 0.40072500 0.50000000 1.0 F F47 1 0.59966800 0.72905700 0.50000000 1.0 F F48 1 0.89914400 0.23138200 0.00000000 1.0 F F49 1 0.90272400 0.56732100 0.00000000 1.0 F F50 1 0.89914300 0.89981900 0.00000000 1.0 F F51 1 0.93641000 0.06268200 0.50000000 1.0 F F52 1 0.93781100 0.39980600 0.50000000 1.0 F F53 1 0.93080100 0.73425800 0.50000000 1.0