data_[In8Sn4Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.7136]
_cell_length_b [7.7136]
_cell_length_c [22.3514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [In4Sn2Br9]
_chemical_formula_sum '[In8 Sn4 Br18]'
_cell_volume [1151.7141]
_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
[
  In  In0  2  0.3333  0.6667  0.6709  1
  In  In1  2  0.3333  0.6667  0.1846  1
  In  In2  2  0.3333  0.6667  0.4829  1
  In  In3  2  0.3333  0.6667  0.9836  1
  Sn  Sn4  2  0.0000  0.0000  0.1530  1
  Sn  Sn5  2  0.0000  0.0000  0.3380  1
  Br  Br6  6  0.0252  0.3527  0.5920  1
  Br  Br7  6  0.0375  0.7079  0.0864  1
  Br  Br8  6  0.0479  0.7246  0.7469  1
]