data_[Cu9Se3S9Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.2411]
_cell_length_b [7.2411]
_cell_length_c [10.1726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cu3SeS3Cl]
_chemical_formula_sum '[Cu9 Se3 S9 Cl3]'
_cell_volume [461.9245]
_cell_formula_units_Z [3]
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  9  0.0515  0.5257  0.7521  1.0
  Se  Se1  3  0.0000  0.0000  0.7588  1.0
  S  S2  9  0.0079  0.5039  0.5253  1.0
  Cl  Cl3  3  0.0000  0.0000  0.4364  1.0
]