data_[Fe2Br2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8869]
_cell_length_b [5.9306]
_cell_length_c [7.8088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6302]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [FeBrCl3]
_chemical_formula_sum '[Fe2 Br2 Cl6]'
_cell_volume [311.2217]
_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  0.4634  0.2910  0.6934  1
  Br  Br1  2  0.2199  0.6699  0.1755  1
  Cl  Cl2  2  0.2147  0.5203  0.6361  1
  Cl  Cl3  2  0.3344  0.0989  0.8749  1
  Cl  Cl4  2  0.3573  0.0444  0.4479  1
]