# generated using pymatgen data_TlFeBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.70140664 _cell_length_b 12.70140664 _cell_length_c 6.03515900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000334 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlFeBr3 _chemical_formula_sum 'Tl6 Fe6 Br18' _cell_volume 843.18519842 _cell_formula_units_Z 6 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 Tl Tl0 1 0.67107000 0.00000000 0.75818200 1.0 Tl Tl1 1 0.32893000 0.00000000 0.25818200 1.0 Tl Tl2 1 0.00000000 0.32893000 0.25818200 1.0 Tl Tl3 1 0.32893000 0.32893000 0.75818200 1.0 Tl Tl4 1 0.00000000 0.67107000 0.75818200 1.0 Tl Tl5 1 0.67107000 0.67107000 0.25818200 1.0 Fe Fe6 1 0.33333300 0.66666700 0.48653700 1.0 Fe Fe7 1 0.00000000 0.00000000 0.06221500 1.0 Fe Fe8 1 0.66666700 0.33333300 0.98653700 1.0 Fe Fe9 1 0.33333300 0.66666700 0.98653700 1.0 Fe Fe10 1 0.00000000 0.00000000 0.56221500 1.0 Fe Fe11 1 0.66666700 0.33333300 0.48653700 1.0 Br Br12 1 0.00000000 0.82880200 0.31690800 1.0 Br Br13 1 0.17119800 0.00000000 0.81690800 1.0 Br Br14 1 0.51438800 0.33339300 0.23574000 1.0 Br Br15 1 0.82880200 0.00000000 0.31690800 1.0 Br Br16 1 0.00000000 0.17119800 0.81690800 1.0 Br Br17 1 0.17119800 0.17119800 0.31690800 1.0 Br Br18 1 0.82880200 0.82880200 0.81690800 1.0 Br Br19 1 0.66660700 0.18099500 0.23574000 1.0 Br Br20 1 0.66660700 0.48561200 0.73574000 1.0 Br Br21 1 0.48561200 0.66660700 0.73574000 1.0 Br Br22 1 0.81900500 0.33339300 0.73574000 1.0 Br Br23 1 0.33339300 0.81900500 0.73574000 1.0 Br Br24 1 0.33339300 0.51438800 0.23574000 1.0 Br Br25 1 0.81900500 0.48561200 0.23574000 1.0 Br Br26 1 0.51438800 0.18099500 0.73574000 1.0 Br Br27 1 0.18099500 0.51438800 0.73574000 1.0 Br Br28 1 0.18099500 0.66660700 0.23574000 1.0 Br Br29 1 0.48561200 0.81900500 0.23574000 1.0