# generated using pymatgen data_Fe2SiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72438300 _cell_length_b 5.49754700 _cell_length_c 11.94200767 _cell_angle_alpha 89.50666614 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2SiS4 _chemical_formula_sum 'Fe8 Si4 S16' _cell_volume 441.45113668 _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 Fe Fe0 1 0.00000000 0.50000000 0.00000000 1.0 Fe Fe1 1 0.50000000 0.50000000 0.00000000 1.0 Fe Fe2 1 0.26038200 0.50025400 0.74085000 1.0 Fe Fe3 1 0.73961800 0.50025400 0.74085000 1.0 Fe Fe4 1 0.00000000 0.50000000 0.50000000 1.0 Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0 Fe Fe6 1 0.26038200 0.49974600 0.25915000 1.0 Fe Fe7 1 0.73961800 0.49974600 0.25915000 1.0 Si Si8 1 0.50000000 0.09268800 0.82750200 1.0 Si Si9 1 0.00000000 0.91606600 0.66397600 1.0 Si Si10 1 0.00000000 0.08393400 0.33602400 1.0 Si Si11 1 0.50000000 0.90731200 0.17249800 1.0 S S12 1 0.25647100 0.28230600 0.90829000 1.0 S S13 1 0.74352900 0.28230600 0.90829000 1.0 S S14 1 0.50000000 0.70032400 0.83501700 1.0 S S15 1 0.00000000 0.71675300 0.82218200 1.0 S S16 1 0.50000000 0.24589800 0.66204800 1.0 S S17 1 0.00000000 0.31327500 0.66529900 1.0 S S18 1 0.24856100 0.74927700 0.58035800 1.0 S S19 1 0.75143900 0.74927700 0.58035800 1.0 S S20 1 0.24856100 0.25072300 0.41964200 1.0 S S21 1 0.75143900 0.25072300 0.41964200 1.0 S S22 1 0.00000000 0.68672500 0.33470100 1.0 S S23 1 0.50000000 0.75410200 0.33795200 1.0 S S24 1 0.00000000 0.28324700 0.17781800 1.0 S S25 1 0.50000000 0.29967600 0.16498300 1.0 S S26 1 0.25647100 0.71769400 0.09171000 1.0 S S27 1 0.74352900 0.71769400 0.09171000 1.0