data_[Cr4I12]
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 [Cmme]
_cell_length_a [8.5513]
_cell_length_b [11.0012]
_cell_length_c [20.9904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CrI3]
_chemical_formula_sum '[Cr4 I12]'
_cell_volume [1974.6833]
_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  0.2500  0.9254  1
  I  I1  8  0.0000  0.0638  0.8573  1
  I  I2  4  0.2500  0.2500  0.0000  1
]