data_[In4Cu8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6913]
_cell_length_b [11.5261]
_cell_length_c [6.6426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5349]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [InCu2S3]
_chemical_formula_sum '[In4 Cu8 S12]'
_cell_volume [482.8211]
_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
[
  In  In0  4  0.0055  0.0915  0.4998  1.0
  Cu  Cu1  4  0.0081  0.2541  0.0105  1.0
  Cu  Cu2  4  0.0214  0.4190  0.5120  1.0
  S  S3  4  0.1122  0.4163  0.8738  1.0
  S  S4  4  0.1475  0.2656  0.3740  1.0
  S  S5  4  0.1524  0.0934  0.9007  1.0
]