data_[K16Re16S32]
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/c]
_cell_length_a [10.0709]
_cell_length_b [10.0861]
_cell_length_c [15.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KReS2]
_chemical_formula_sum '[K16 Re16 S32]'
_cell_volume [1532.9469]
_cell_formula_units_Z [16]
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  8  0.0530  0.1791  0.9156  1
  K  K1  8  0.2135  0.4413  0.6065  1
  Re  Re2  8  0.0785  0.2199  0.1887  1
  Re  Re3  8  0.1120  0.4105  0.3108  1
  S  S4  8  0.0353  0.3340  0.4363  1
  S  S5  8  0.2090  0.0646  0.1001  1
  S  S6  8  0.2170  0.1863  0.7472  1
  S  S7  4  0.0000  0.0337  0.2500  1
  S  S8  4  0.0000  0.4027  0.7500  1
]