data_[Fe12Co4Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Co  1.8800  1.3500  0.7683
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.4903]
_cell_length_b [9.1519]
_cell_length_c [13.7117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Fe3CoBr9]
_chemical_formula_sum '[Fe12 Co4 Br36]'
_cell_volume [1775.7596]
_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  0.0162  0.3952  0.2920  1
  Fe  Fe1  4  0.1160  0.1068  0.1913  1
  Fe  Fe2  4  0.3817  0.4879  0.7880  1
  Co  Co3  4  0.2647  0.1340  0.0465  1
  Br  Br4  4  0.0191  0.1708  0.3917  1
  Br  Br5  4  0.0608  0.4081  0.9287  1
  Br  Br6  4  0.1273  0.1090  0.8066  1
  Br  Br7  4  0.1420  0.3444  0.2949  1
  Br  Br8  4  0.2399  0.0728  0.1915  1
  Br  Br9  4  0.2584  0.6496  0.2243  1
  Br  Br10  4  0.3459  0.3665  0.1084  1
  Br  Br11  4  0.3627  0.0574  0.5708  1
  Br  Br12  4  0.4475  0.3676  0.4875  1
]