data_[Cu2S6]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.9934]
_cell_length_b [5.5194]
_cell_length_c [5.6243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CuS3]
_chemical_formula_sum '[Cu2 S6]'
_cell_volume [174.1103]
_cell_formula_units_Z [2]
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  2  0.0000  0.2737  0.5000  1.0
  S  S1  4  0.1904  0.5118  0.2969  1.0
  S  S2  2  0.0000  0.7270  0.0000  1.0
]