data_[K4Re8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Re  1.9000  1.3500  0.7125
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7674]
_cell_length_b [3.1235]
_cell_length_c [8.4044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KRe2S3]
_chemical_formula_sum '[K4 Re8 S12]'
_cell_volume [501.6759]
_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
[
  K  K0  4  0.0891  0.5000  0.5457  1
  Re  Re1  4  0.0716  0.0000  0.0623  1
  Re  Re2  4  0.1912  0.5000  0.0235  1
  S  S3  4  0.0112  0.0000  0.7815  1
  S  S4  4  0.1410  0.5000  0.2433  1
  S  S5  4  0.1936  0.0000  0.8178  1
]