# generated using pymatgen data_KTiI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.05807965 _cell_length_b 14.05807965 _cell_length_c 6.96531600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999834 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiI3 _chemical_formula_sum 'K6 Ti6 I18' _cell_volume 1192.12957435 _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 0.99509200 0.67887500 0.40630700 1.0 K K1 1 0.00490800 0.32112500 0.90630700 1.0 K K2 1 0.68378300 0.00490800 0.40630700 1.0 K K3 1 0.31621700 0.99509200 0.90630700 1.0 K K4 1 0.32112500 0.31621700 0.40630700 1.0 K K5 1 0.67887500 0.68378300 0.90630700 1.0 Ti Ti6 1 0.00000000 0.00000000 0.60245900 1.0 Ti Ti7 1 0.33333300 0.66666700 0.77972400 1.0 Ti Ti8 1 0.00000000 0.00000000 0.10245900 1.0 Ti Ti9 1 0.33333300 0.66666700 0.25201500 1.0 Ti Ti10 1 0.66666700 0.33333300 0.27972400 1.0 Ti Ti11 1 0.66666700 0.33333300 0.75201500 1.0 I I12 1 0.28363200 0.79621300 0.51896400 1.0 I I13 1 0.14667700 0.61499400 0.01884000 1.0 I I14 1 0.38500600 0.53168200 0.01884000 1.0 I I15 1 0.01827100 0.84491400 0.85182300 1.0 I I16 1 0.85332300 0.38500600 0.51884000 1.0 I I17 1 0.84491400 0.82664300 0.35182300 1.0 I I18 1 0.79621300 0.51258000 0.01896400 1.0 I I19 1 0.53168200 0.14667700 0.51884000 1.0 I I20 1 0.15508600 0.17335700 0.85182300 1.0 I I21 1 0.51258000 0.71636800 0.51896400 1.0 I I22 1 0.82664300 0.98172900 0.85182300 1.0 I I23 1 0.71636800 0.20378700 0.01896400 1.0 I I24 1 0.20378700 0.48742000 0.51896400 1.0 I I25 1 0.61499400 0.46831800 0.51884000 1.0 I I26 1 0.17335700 0.01827100 0.35182300 1.0 I I27 1 0.98172900 0.15508600 0.35182300 1.0 I I28 1 0.46831800 0.85332300 0.01884000 1.0 I I29 1 0.48742000 0.28363200 0.01896400 1.0