data_[Co3S3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7123]
_cell_length_b [7.2693]
_cell_length_c [20.3447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CoSI]
_chemical_formula_sum '[Co3 S3 I3]'
_cell_volume [549.0233]
_cell_formula_units_Z [3]
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
[
  Co  Co0  2  0.5000  0.1725  0.5695  1
  Co  Co1  1  0.5000  0.0000  0.3857  1
  S  S2  2  0.0000  0.1457  0.6224  1
  S  S3  1  0.5000  0.0000  0.4873  1
  I  I4  2  0.0000  0.2386  0.3597  1
  I  I5  1  0.5000  0.5000  0.5237  1
]