data_[Cu2S4I4]
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 [Cm]
_cell_length_a [19.3890]
_cell_length_b [3.7738]
_cell_length_c [4.2999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu(SI)2]
_chemical_formula_sum '[Cu2 S4 I4]'
_cell_volume [313.4944]
_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  0.2225  0.0000  0.8467  1.0
  S  S1  2  0.2878  0.5000  0.9175  1.0
  S  S2  2  0.3670  0.5000  0.6468  1.0
  I  I3  2  0.1448  0.0000  0.3122  1.0
  I  I4  2  0.4795  0.5000  0.9721  1.0
]