data_[Cr2In2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7195]
_cell_length_b [13.1983]
_cell_length_c [7.1158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrInI6]
_chemical_formula_sum '[Cr2 In2 I12]'
_cell_volume [722.1235]
_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  0.5000  1
  In  In1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.1451  0.1464  0.2838  1
  I  I3  4  0.2096  0.5000  0.2419  1
]