data_[Fe4Pt2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Pt  2.2800  1.3500  0.8050
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9047]
_cell_length_b [9.9584]
_cell_length_c [7.5885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2PtBr8]
_chemical_formula_sum '[Fe4 Pt2 Br16]'
_cell_volume [892.2061]
_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  0.2047  0.0000  0.3067  1.0
  Pt  Pt1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.0670  0.1770  0.2154  1.0
  Br  Br3  4  0.1433  0.5000  0.8504  1.0
  Br  Br4  4  0.2474  0.5000  0.3904  1.0
]