# generated using pymatgen data_KTiBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.39981595 _cell_length_b 13.39981595 _cell_length_c 5.92891100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999973 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiBr3 _chemical_formula_sum 'K6 Ti6 Br18' _cell_volume 921.94121475 _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 K K0 1 0.35672800 0.99909200 0.52171300 1.0 K K1 1 0.64236400 0.64327200 0.52171300 1.0 K K2 1 0.99909200 0.64236400 0.02171300 1.0 K K3 1 0.00090800 0.35763600 0.52171300 1.0 K K4 1 0.64327200 0.00090800 0.02171300 1.0 K K5 1 0.35763600 0.35672800 0.02171300 1.0 Ti Ti6 1 0.33333300 0.66666700 0.80223300 1.0 Ti Ti7 1 0.33333300 0.66666700 0.24113400 1.0 Ti Ti8 1 0.66666700 0.33333300 0.30223300 1.0 Ti Ti9 1 0.00000000 0.00000000 0.01724200 1.0 Ti Ti10 1 0.00000000 0.00000000 0.51724200 1.0 Ti Ti11 1 0.66666700 0.33333300 0.74113400 1.0 Br Br12 1 0.33210500 0.83805000 0.02078700 1.0 Br Br13 1 0.66789500 0.16195000 0.52078700 1.0 Br Br14 1 0.50428400 0.17193200 0.02240100 1.0 Br Br15 1 0.49571600 0.82806800 0.52240100 1.0 Br Br16 1 0.19135000 0.09626400 0.76742900 1.0 Br Br17 1 0.82806800 0.33235300 0.02240100 1.0 Br Br18 1 0.49405500 0.33210500 0.52078700 1.0 Br Br19 1 0.50594500 0.66789500 0.02078700 1.0 Br Br20 1 0.09626400 0.90491400 0.26742900 1.0 Br Br21 1 0.17193200 0.66764700 0.52240100 1.0 Br Br22 1 0.80865000 0.90373600 0.26742900 1.0 Br Br23 1 0.16195000 0.49405500 0.02078700 1.0 Br Br24 1 0.09508600 0.19135000 0.26742900 1.0 Br Br25 1 0.90373600 0.09508600 0.76742900 1.0 Br Br26 1 0.83805000 0.50594500 0.52078700 1.0 Br Br27 1 0.90491400 0.80865000 0.76742900 1.0 Br Br28 1 0.66764700 0.49571600 0.02240100 1.0 Br Br29 1 0.33235300 0.50428400 0.52240100 1.0