data_[Cu12S4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5304]
_cell_length_b [4.1097]
_cell_length_c [7.4352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu3SI]
_chemical_formula_sum '[Cu12 S4 I4]'
_cell_volume [471.7782]
_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
[
  Cu  Cu0  4  0.1370  0.0000  0.6581  1.0
  Cu  Cu1  4  0.2157  0.5000  0.0584  1.0
  Cu  Cu2  4  0.2419  0.5000  0.7225  1.0
  S  S3  4  0.1175  0.5000  0.7638  1.0
  I  I4  4  0.1101  0.0000  0.2759  1.0
]