data_[Cr4S16I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0617]
_cell_length_b [11.6570]
_cell_length_c [6.0718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrS4I]
_chemical_formula_sum '[Cr4 S16 I4]'
_cell_volume [677.8885]
_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
[
  Cr  Cr0  4  0.0000  0.0000  0.7500  1.0
  S  S1  8  0.0354  0.1560  0.0188  1.0
  S  S2  8  0.1588  0.0891  0.5803  1.0
  I  I3  4  0.0000  0.4886  0.7500  1.0
]