data_[Cr4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [17.6045]
_cell_length_b [30.4919]
_cell_length_c [7.4297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [CrI4]
_chemical_formula_sum '[Cr4 I16]'
_cell_volume [3988.2301]
_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  0.5000  0.0000  1
  I  I1  8  0.0566  0.4211  0.0000  1
  I  I2  8  0.1367  0.4673  0.5000  1
]