data_[In10Br11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [12.9317]
_cell_length_b [12.9317]
_cell_length_c [17.9027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [In10Br11]
_chemical_formula_sum '[In10 Br11]'
_cell_volume [2592.7693]
_cell_formula_units_Z [1]
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  6  0.2091  0.4181  0.4369  1
  In  In1  3  0.0000  0.5000  0.5709  1
  In  In2  1  0.0000  0.0000  0.5688  1
  Br  Br3  6  0.0000  0.2731  0.5526  1
  Br  Br4  3  0.0000  0.5000  0.4087  1
  Br  Br5  2  0.3333  0.6667  0.5276  1
]