data_[In96Te24Br40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.1055]
_cell_length_b [19.1055]
_cell_length_c [19.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [In12Te3Br5]
_chemical_formula_sum '[In96 Te24 Br40]'
_cell_volume [6973.9184]
_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  96  0.0052  0.0669  0.6573  1
  Te  Te1  24  0.0000  0.2500  0.1250  1
  Br  Br2  24  0.0000  0.2500  0.3750  1
  Br  Br3  16  0.0000  0.0000  0.0000  1
]