data_[Ga4Cu8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.5080]
_cell_length_b [11.2462]
_cell_length_c [6.4497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [GaCu2S3]
_chemical_formula_sum '[Ga4 Cu8 S12]'
_cell_volume [445.1912]
_cell_formula_units_Z [4]
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
[
  Ga  Ga0  4  0.0050  0.0863  0.5003  1.0
  Cu  Cu1  4  0.0098  0.2513  0.0097  1.0
  Cu  Cu2  4  0.0204  0.4167  0.5111  1.0
  S  S3  4  0.1322  0.4161  0.8828  1.0
  S  S4  4  0.1392  0.2521  0.3824  1.0
  S  S5  4  0.1408  0.0843  0.8844  1.0
]