data_[Re2I2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [19.0167]
_cell_length_b [5.4915]
_cell_length_c [13.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ReICl3]
_chemical_formula_sum '[Re2 I2 Cl6]'
_cell_volume [1357.6699]
_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
[
  Re  Re0  2  0.5000  0.0000  0.2509  1
  I  I1  2  0.5000  0.0000  0.7830  1
  Cl  Cl2  4  0.3944  0.0000  0.3265  1
  Cl  Cl3  2  0.5000  0.0000  0.0800  1
]