data_[Cr2Fe4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9520]
_cell_length_b [11.0485]
_cell_length_c [6.8095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cr(FeI4)2]
_chemical_formula_sum '[Cr2 Fe4 I16]'
_cell_volume [972.3798]
_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
[
  Cr  Cr0  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  4  0.1886  0.0000  0.6372  1.0
  I  I2  8  0.0875  0.1790  0.7852  1.0
  I  I3  4  0.1221  0.5000  0.2639  1.0
  I  I4  4  0.1808  0.0000  0.2526  1.0
]