data_[Fe4Cu8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6734]
_cell_length_b [14.1575]
_cell_length_c [6.7719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe(CuBr3)2]
_chemical_formula_sum '[Fe4 Cu8 Br24]'
_cell_volume [1193.4511]
_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  4  0.0000  0.2051  0.2500  1.0
  Cu  Cu1  8  0.2089  0.4288  0.3822  1.0
  Br  Br2  8  0.1011  0.1092  0.5517  1.0
  Br  Br3  8  0.1129  0.2975  0.1403  1.0
  Br  Br4  8  0.1747  0.4243  0.6979  1.0
]