data_[Fe4Se2Br2]
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 [C2/m]
_cell_length_a [7.0775]
_cell_length_b [7.1629]
_cell_length_c [3.6445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2SeBr]
_chemical_formula_sum '[Fe4 Se2 Br2]'
_cell_volume [160.8659]
_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  0.2500  0.2500  0.0000  1
  Se  Se1  2  0.0000  0.5000  0.0000  1
  Br  Br2  2  0.0000  0.0000  0.0000  1
]