data_[Cu1S6Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4381]
_cell_length_b [7.4386]
_cell_length_c [7.7593]
_cell_angle_alpha [64.8360]
_cell_angle_beta [83.4039]
_cell_angle_gamma [83.8906]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu(S3Cl)2]
_chemical_formula_sum '[Cu1 S6 Cl2]'
_cell_volume [229.8391]
_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
[
  Cu  Cu0  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.0355  0.5152  0.7382  1.0
  S  S2  2  0.1398  0.2487  0.4890  1.0
  S  S3  2  0.1401  0.7237  0.2850  1.0
  Cl  Cl4  2  0.3561  0.8724  0.8529  1.0
]