data_[Fe8Se6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.2408]
_cell_length_b [5.2408]
_cell_length_c [11.9288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Fe4Se3Br]
_chemical_formula_sum '[Fe8 Se6 Br2]'
_cell_volume [327.6380]
_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  8  0.2485  0.2485  0.0003  1
  Se  Se1  4  0.0000  0.5000  0.1154  1
  Se  Se2  2  0.0000  0.0000  0.8841  1
  Br  Br3  2  0.0000  0.0000  0.3840  1
]