data_[Cu9S12Cl3]
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 [R3m]
_cell_length_a [7.0375]
_cell_length_b [7.0375]
_cell_length_c [10.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cu3S4Cl]
_chemical_formula_sum '[Cu9 S12 Cl3]'
_cell_volume [438.8323]
_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  0.0586  0.5293  0.7498  1.0
  S  S1  9  0.0209  0.5104  0.5249  1.0
  S  S2  3  0.0000  0.0000  0.7704  1.0
  Cl  Cl3  3  0.0000  0.0000  0.4326  1.0
]