# generated using pymatgen data_Gd3TiS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79910400 _cell_length_b 13.57540114 _cell_length_c 16.24972464 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3TiS6 _chemical_formula_sum 'Gd12 Ti4 S24' _cell_volume 838.06916104 _cell_formula_units_Z 4 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 Gd Gd0 1 0.00000000 0.31839023 0.14863260 1.0 Gd Gd1 1 0.00000000 0.68160977 0.85136740 1.0 Gd Gd2 1 0.50000000 0.18160977 0.64863260 1.0 Gd Gd3 1 0.50000000 0.81839023 0.35136740 1.0 Gd Gd4 1 0.00000000 0.75765501 0.10058450 1.0 Gd Gd5 1 0.00000000 0.24234499 0.89941550 1.0 Gd Gd6 1 0.50000000 0.74234499 0.60058450 1.0 Gd Gd7 1 0.50000000 0.25765501 0.39941550 1.0 Gd Gd8 1 -0.00000000 0.54782878 0.28186382 1.0 Gd Gd9 1 0.00000000 0.45217122 0.71813618 1.0 Gd Gd10 1 0.50000000 0.95217122 0.78186382 1.0 Gd Gd11 1 0.50000000 0.04782878 0.21813618 1.0 Ti Ti12 1 0.00000000 0.00000000 0.50000000 1.0 Ti Ti13 1 0.50000000 0.50000000 0.00000000 1.0 Ti Ti14 1 0.00000000 0.00000000 0.00000000 1.0 Ti Ti15 1 0.50000000 0.50000000 0.50000000 1.0 S S16 1 -0.00000000 0.52068999 0.10024222 1.0 S S17 1 -0.00000000 0.47931001 0.89975778 1.0 S S18 1 0.50000000 0.97931001 0.60024222 1.0 S S19 1 0.50000000 0.02068999 0.39975778 1.0 S S20 1 -0.00000000 0.18530612 0.28799434 1.0 S S21 1 -0.00000000 0.81469388 0.71200566 1.0 S S22 1 0.50000000 0.31469388 0.78799434 1.0 S S23 1 0.50000000 0.68530612 0.21200566 1.0 S S24 1 -0.00000000 0.10366118 0.75392961 1.0 S S25 1 0.00000000 0.89633882 0.24607039 1.0 S S26 1 0.50000000 0.39633882 0.25392961 1.0 S S27 1 0.50000000 0.60366118 0.74607039 1.0 S S28 1 -0.00000000 0.12221213 0.10513317 1.0 S S29 1 0.00000000 0.87778787 0.89486683 1.0 S S30 1 0.50000000 0.37778787 0.60513317 1.0 S S31 1 0.50000000 0.62221213 0.39486683 1.0 S S32 1 0.00000000 0.41299183 0.42509935 1.0 S S33 1 -0.00000000 0.58700817 0.57490065 1.0 S S34 1 0.50000000 0.08700817 0.92509935 1.0 S S35 1 0.50000000 0.91299183 0.07490065 1.0 S S36 1 -0.00000000 0.18255949 0.52030475 1.0 S S37 1 -0.00000000 0.81744051 0.47969525 1.0 S S38 1 0.50000000 0.31744051 0.02030475 1.0 S S39 1 0.50000000 0.68255949 0.97969525 1.0