data_[Fe8Ni4Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6968]
_cell_length_b [14.3026]
_cell_length_c [6.7135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2NiBr6]
_chemical_formula_sum '[Fe8 Ni4 Br24]'
_cell_volume [1204.6474]
_cell_formula_units_Z [4]
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  0.2170  0.4179  0.8605  1
  Ni  Ni1  4  0.0000  0.2046  0.7500  1
  Br  Br2  8  0.0981  0.1033  0.0503  1
  Br  Br3  8  0.1174  0.2927  0.6363  1
  Br  Br4  8  0.1638  0.4318  0.1674  1
]