data_[Zn4Fe2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0602]
_cell_length_b [8.0354]
_cell_length_c [6.3662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn2FeBr8]
_chemical_formula_sum '[Zn4 Fe2 Br16]'
_cell_volume [718.7603]
_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
[
  Zn  Zn0  4  0.1615  0.0000  0.4295  1
  Fe  Fe1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.0654  0.2141  0.2364  1
  Br  Br3  4  0.1515  0.0000  0.8182  1
  Br  Br4  4  0.1732  0.5000  0.6029  1
]