# generated using pymatgen data_Ba6Ni25S27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.06171400 _cell_length_b 10.06171400 _cell_length_c 10.06171400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Ni25S27 _chemical_formula_sum 'Ba6 Ni25 S27' _cell_volume 1018.62869358 _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 0.50000000 0.50000000 0.80487300 1.0 Ba Ba1 1 0.80487300 0.50000000 0.50000000 1.0 Ba Ba2 1 0.19512700 0.50000000 0.50000000 1.0 Ba Ba3 1 0.50000000 0.19512700 0.50000000 1.0 Ba Ba4 1 0.50000000 0.80487300 0.50000000 1.0 Ba Ba5 1 0.50000000 0.50000000 0.19512700 1.0 Ni Ni6 1 0.13301000 0.64065500 0.13301000 1.0 Ni Ni7 1 0.86699000 0.64065500 0.86699000 1.0 Ni Ni8 1 0.86699000 0.13301000 0.35934500 1.0 Ni Ni9 1 0.86699000 0.86699000 0.64065500 1.0 Ni Ni10 1 0.86699000 0.64065500 0.13301000 1.0 Ni Ni11 1 0.86699000 0.35934500 0.86699000 1.0 Ni Ni12 1 0.13301000 0.64065500 0.86699000 1.0 Ni Ni13 1 0.35934500 0.86699000 0.86699000 1.0 Ni Ni14 1 0.86699000 0.13301000 0.64065500 1.0 Ni Ni15 1 0.86699000 0.86699000 0.35934500 1.0 Ni Ni16 1 0.64065500 0.13301000 0.86699000 1.0 Ni Ni17 1 0.13301000 0.86699000 0.64065500 1.0 Ni Ni18 1 0.64065500 0.86699000 0.13301000 1.0 Ni Ni19 1 0.35934500 0.13301000 0.13301000 1.0 Ni Ni20 1 0.13301000 0.13301000 0.35934500 1.0 Ni Ni21 1 0.35934500 0.86699000 0.13301000 1.0 Ni Ni22 1 0.64065500 0.13301000 0.13301000 1.0 Ni Ni23 1 0.86699000 0.35934500 0.13301000 1.0 Ni Ni24 1 0.13301000 0.35934500 0.86699000 1.0 Ni Ni25 1 0.13301000 0.13301000 0.64065500 1.0 Ni Ni26 1 0.13301000 0.86699000 0.35934500 1.0 Ni Ni27 1 0.13301000 0.35934500 0.13301000 1.0 Ni Ni28 1 0.00000000 0.00000000 0.00000000 1.0 Ni Ni29 1 0.35934500 0.13301000 0.86699000 1.0 Ni Ni30 1 0.64065500 0.86699000 0.86699000 1.0 S S31 1 0.50000000 0.00000000 0.76247100 1.0 S S32 1 0.00000000 0.50000000 0.76247100 1.0 S S33 1 0.76247100 0.00000000 0.50000000 1.0 S S34 1 0.50000000 0.76247100 0.00000000 1.0 S S35 1 0.50000000 0.23752900 0.00000000 1.0 S S36 1 0.23752900 0.00000000 0.50000000 1.0 S S37 1 0.23752900 0.50000000 0.00000000 1.0 S S38 1 0.00000000 0.23752900 0.50000000 1.0 S S39 1 0.00000000 0.76247100 0.50000000 1.0 S S40 1 0.00000000 0.50000000 0.23752900 1.0 S S41 1 0.72348300 0.72348300 0.72348300 1.0 S S42 1 0.72348300 0.27651700 0.72348300 1.0 S S43 1 0.27651700 0.72348300 0.72348300 1.0 S S44 1 0.72348300 0.72348300 0.27651700 1.0 S S45 1 0.72348300 0.27651700 0.27651700 1.0 S S46 1 0.27651700 0.27651700 0.72348300 1.0 S S47 1 0.27651700 0.72348300 0.27651700 1.0 S S48 1 0.27651700 0.27651700 0.27651700 1.0 S S49 1 0.00000000 0.76148200 0.00000000 1.0 S S50 1 0.23851800 0.00000000 0.00000000 1.0 S S51 1 0.76148200 0.00000000 0.00000000 1.0 S S52 1 0.00000000 0.00000000 0.76148200 1.0 S S53 1 0.00000000 0.00000000 0.23851800 1.0 S S54 1 0.00000000 0.23851800 0.00000000 1.0 S S55 1 0.50000000 0.50000000 0.50000000 1.0 S S56 1 0.76247100 0.50000000 0.00000000 1.0 S S57 1 0.50000000 0.00000000 0.23752900 1.0