data_[In24Fe40Br96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.8124]
_cell_length_b [16.8124]
_cell_length_c [16.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [In3Fe5Br12]
_chemical_formula_sum '[In24 Fe40 Br96]'
_cell_volume [4752.1195]
_cell_formula_units_Z [8]
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
[
  In  In0  24  0.0000  0.2500  0.1250  1
  Fe  Fe1  24  0.0000  0.2500  0.3750  1
  Fe  Fe2  16  0.0000  0.0000  0.0000  1
  Br  Br3  96  0.0349  0.0497  0.6457  1
]