data_[In12H288C72Br72N36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [29.6466]
_cell_length_b [29.6466]
_cell_length_c [8.4764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [InH24C6(Br2N)3]
_chemical_formula_sum '[In12 H288 C72 Br72 N36]'
_cell_volume [6451.9135]
_cell_formula_units_Z [12]
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  9  0.0000  0.5000  0.0000  1
  In  In1  3  0.0000  0.0000  0.0000  1
  H  H2  18  0.0010  0.3663  0.4438  1
  H  H3  18  0.0021  0.2349  0.6719  1
  H  H4  18  0.0041  0.2306  0.8817  1
  H  H5  18  0.0083  0.1704  0.0371  1
  H  H6  18  0.0115  0.8090  0.7900  1
  H  H7  18  0.0133  0.3959  0.6353  1
  H  H8  18  0.0156  0.8637  0.5540  1
  H  H9  18  0.0217  0.1038  0.4358  1
  H  H10  18  0.0315  0.4520  0.3304  1
  H  H11  18  0.0352  0.6036  0.4880  1
  H  H12  18  0.0392  0.2090  0.7607  1
  H  H13  18  0.0405  0.8769  0.8367  1
  H  H14  18  0.0436  0.4790  0.5104  1
  H  H15  18  0.0462  0.1326  0.1969  1
  H  H16  18  0.0522  0.1706  0.4968  1
  H  H17  18  0.0700  0.1945  0.2504  1
  C  C18  18  0.0025  0.3980  0.5135  1
  C  C19  18  0.0049  0.8391  0.8406  1
  C  C20  18  0.0224  0.1408  0.4202  1
  C  C21  18  0.0262  0.2376  0.7727  1
  Br  Br22  18  0.0092  0.0808  0.8170  1
  Br  Br23  18  0.0312  0.4278  0.0264  1
  Br  Br24  18  0.0667  0.5445  0.7390  1
  Br  Br25  18  0.0769  0.5625  0.1999  1
  N  N26  18  0.0366  0.1582  0.2520  1
  N  N27  18  0.0424  0.4488  0.4446  1
]