data_[Fe4Sb2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5228]
_cell_length_b [9.6285]
_cell_length_c [6.7298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.2514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2SbBr8]
_chemical_formula_sum '[Fe4 Sb2 Br16]'
_cell_volume [871.0357]
_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  4  0.1906  0.0000  0.6328  1.0
  Sb  Sb1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0960  0.1912  0.7646  1.0
  Br  Br3  4  0.1447  0.5000  0.2400  1.0
  Br  Br4  4  0.1795  0.0000  0.2717  1.0
]