data_[Fe1S2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1125]
_cell_length_b [6.8656]
_cell_length_c [8.7770]
_cell_angle_alpha [76.3692]
_cell_angle_beta [80.0733]
_cell_angle_gamma [77.4098]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe(SBr3)2]
_chemical_formula_sum '[Fe1 S2 Br6]'
_cell_volume [289.8133]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  S  S1  2  0.3192  0.0444  0.3089  1
  Br  Br2  2  0.0124  0.7679  0.3214  1
  Br  Br3  2  0.2149  0.2780  0.0918  1
  Br  Br4  2  0.3635  0.7548  0.6179  1
]