data_[In18Sb6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sb  2.0500  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.6077]
_cell_length_b [13.6077]
_cell_length_c [15.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [In3SbBr6]
_chemical_formula_sum '[In18 Sb6 Br36]'
_cell_volume [2412.1895]
_cell_formula_units_Z [6]
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  18  0.0499  0.7748  0.6929  1
  Sb  Sb1  3  0.0000  0.0000  0.0000  1
  Sb  Sb2  3  0.0000  0.0000  0.5000  1
  Br  Br3  18  0.0281  0.8442  0.3924  1
  Br  Br4  18  0.0320  0.8462  0.8922  1
]