data_[Cu2S16I4]
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 [14.2108]
_cell_length_b [6.0456]
_cell_length_c [8.4344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu(S4I)2]
_chemical_formula_sum '[Cu2 S16 I4]'
_cell_volume [643.6212]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  S  S1  8  0.0725  0.2541  0.8657  1
  S  S2  4  0.0410  0.5000  0.2834  1
  S  S3  4  0.1837  0.5000  0.0232  1
  I  I4  4  0.1312  0.0000  0.3827  1
]