data_[Fe2I2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1488]
_cell_length_b [10.4439]
_cell_length_c [6.6379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [FeICl3]
_chemical_formula_sum '[Fe2 I2 Cl6]'
_cell_volume [420.8913]
_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
[
  Fe  Fe0  2  0.3934  0.7500  0.2894  1
  I  I1  2  0.3152  0.2500  0.4007  1
  Cl  Cl2  4  0.1878  0.5833  0.2772  1
  Cl  Cl3  2  0.4002  0.2500  0.9447  1
]