# generated using pymatgen data_Ca6Sn5S16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 26.85326456 _cell_length_b 26.85326456 _cell_length_c 26.85326456 _cell_angle_alpha 169.31116317 _cell_angle_beta 169.31116317 _cell_angle_gamma 15.13838203 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca6Sn5S16 _chemical_formula_sum 'Ca6 Sn5 S16' _cell_volume 666.11033824 _cell_formula_units_Z 1 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 Ca Ca0 1 0.54573000 0.54573000 0.00000000 1.0 Ca Ca1 1 0.45427000 0.45427000 0.00000000 1.0 Ca Ca2 1 0.63184600 0.63184600 0.00000000 1.0 Ca Ca3 1 0.36815400 0.36815400 0.00000000 1.0 Ca Ca4 1 0.71316100 0.71316100 0.00000000 1.0 Ca Ca5 1 0.28683900 0.28683900 0.00000000 1.0 Sn Sn6 1 0.00000000 0.00000000 0.00000000 1.0 Sn Sn7 1 0.09447400 0.09447400 0.00000000 1.0 Sn Sn8 1 0.90552600 0.90552600 0.00000000 1.0 Sn Sn9 1 0.19087900 0.19087900 0.00000000 1.0 Sn Sn10 1 0.80912100 0.80912100 0.00000000 1.0 S S11 1 0.04653600 0.04653600 0.00000000 1.0 S S12 1 0.95346400 0.95346400 0.00000000 1.0 S S13 1 0.13986800 0.13986800 0.00000000 1.0 S S14 1 0.86013200 0.86013200 0.00000000 1.0 S S15 1 0.23531700 0.23531700 0.00000000 1.0 S S16 1 0.76468300 0.76468300 0.00000000 1.0 S S17 1 0.68026300 0.18026300 0.50000000 1.0 S S18 1 0.81973700 0.31973700 0.50000000 1.0 S S19 1 0.31973700 0.81973700 0.50000000 1.0 S S20 1 0.18026300 0.68026300 0.50000000 1.0 S S21 1 0.58995700 0.08995700 0.50000000 1.0 S S22 1 0.91004300 0.41004300 0.50000000 1.0 S S23 1 0.41004300 0.91004300 0.50000000 1.0 S S24 1 0.08995700 0.58995700 0.50000000 1.0 S S25 1 0.50000000 0.00000000 0.50000000 1.0 S S26 1 0.00000000 0.50000000 0.50000000 1.0