# generated using pymatgen data_Ba6Fe25S27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.82008900 _cell_length_b 9.82008900 _cell_length_c 9.82008900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Fe25S27 _chemical_formula_sum 'Ba6 Fe25 S27' _cell_volume 946.99191568 _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 Ba Ba0 1 0.19389100 0.50000000 0.50000000 1.0 Ba Ba1 1 0.50000000 0.50000000 0.80610900 1.0 Ba Ba2 1 0.50000000 0.19389100 0.50000000 1.0 Ba Ba3 1 0.50000000 0.50000000 0.19389100 1.0 Ba Ba4 1 0.50000000 0.80610900 0.50000000 1.0 Ba Ba5 1 0.80610900 0.50000000 0.50000000 1.0 Fe Fe6 1 0.13299800 0.36165100 0.86700200 1.0 Fe Fe7 1 0.36165100 0.13299800 0.86700200 1.0 Fe Fe8 1 0.13299800 0.13299800 0.63834900 1.0 Fe Fe9 1 0.13299800 0.63834900 0.13299800 1.0 Fe Fe10 1 0.36165100 0.86700200 0.13299800 1.0 Fe Fe11 1 0.13299800 0.86700200 0.36165100 1.0 Fe Fe12 1 0.86700200 0.36165100 0.13299800 1.0 Fe Fe13 1 0.63834900 0.13299800 0.13299800 1.0 Fe Fe14 1 0.86700200 0.13299800 0.36165100 1.0 Fe Fe15 1 0.86700200 0.63834900 0.86700200 1.0 Fe Fe16 1 0.63834900 0.86700200 0.86700200 1.0 Fe Fe17 1 0.86700200 0.86700200 0.63834900 1.0 Fe Fe18 1 0.86700200 0.63834900 0.13299800 1.0 Fe Fe19 1 0.63834900 0.86700200 0.13299800 1.0 Fe Fe20 1 0.86700200 0.86700200 0.36165100 1.0 Fe Fe21 1 0.86700200 0.36165100 0.86700200 1.0 Fe Fe22 1 0.63834900 0.13299800 0.86700200 1.0 Fe Fe23 1 0.86700200 0.13299800 0.63834900 1.0 Fe Fe24 1 0.13299800 0.63834900 0.86700200 1.0 Fe Fe25 1 0.36165100 0.86700200 0.86700200 1.0 Fe Fe26 1 0.13299800 0.86700200 0.63834900 1.0 Fe Fe27 1 0.13299800 0.36165100 0.13299800 1.0 Fe Fe28 1 0.36165100 0.13299800 0.13299800 1.0 Fe Fe29 1 0.13299800 0.13299800 0.36165100 1.0 Fe Fe30 1 0.00000000 0.00000000 0.00000000 1.0 S S31 1 0.50000000 0.50000000 0.50000000 1.0 S S32 1 0.00000000 0.23745000 0.00000000 1.0 S S33 1 0.23745000 0.00000000 0.00000000 1.0 S S34 1 0.00000000 0.00000000 0.76255000 1.0 S S35 1 0.00000000 0.76255000 0.00000000 1.0 S S36 1 0.00000000 0.00000000 0.23745000 1.0 S S37 1 0.76255000 0.00000000 0.00000000 1.0 S S38 1 0.27485400 0.27485400 0.72514600 1.0 S S39 1 0.27485400 0.72514600 0.27485400 1.0 S S40 1 0.72514600 0.27485400 0.27485400 1.0 S S41 1 0.72514600 0.72514600 0.72514600 1.0 S S42 1 0.72514600 0.72514600 0.27485400 1.0 S S43 1 0.72514600 0.27485400 0.72514600 1.0 S S44 1 0.27485400 0.72514600 0.72514600 1.0 S S45 1 0.27485400 0.27485400 0.27485400 1.0 S S46 1 0.24489500 0.50000000 0.00000000 1.0 S S47 1 0.50000000 0.00000000 0.75510500 1.0 S S48 1 0.00000000 0.24489500 0.50000000 1.0 S S49 1 0.24489500 0.00000000 0.50000000 1.0 S S50 1 0.50000000 0.24489500 0.00000000 1.0 S S51 1 0.00000000 0.50000000 0.75510500 1.0 S S52 1 0.50000000 0.00000000 0.24489500 1.0 S S53 1 0.00000000 0.75510500 0.50000000 1.0 S S54 1 0.50000000 0.75510500 0.00000000 1.0 S S55 1 0.00000000 0.50000000 0.24489500 1.0 S S56 1 0.75510500 0.50000000 0.00000000 1.0 S S57 1 0.75510500 0.00000000 0.50000000 1.0