data_[Fe4Br2Cl2]
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 [Imm2]
_cell_length_a [3.1377]
_cell_length_b [3.2093]
_cell_length_c [17.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Fe2BrCl]
_chemical_formula_sum '[Fe4 Br2 Cl2]'
_cell_volume [172.2950]
_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  0.0000  0.0000  0.0704  1
  Fe  Fe1  2  0.0000  0.5000  0.6850  1
  Br  Br2  2  0.0000  0.0000  0.4876  1
  Cl  Cl3  2  0.0000  0.5000  0.2571  1
]