data_[In6Ga8I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2049]
_cell_length_b [13.2820]
_cell_length_c [9.3755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In3(GaI2)4]
_chemical_formula_sum '[In6 Ga8 I16]'
_cell_volume [1174.1422]
_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  4  0.2500  0.2500  0.0000  1.0
  In  In1  2  0.0000  0.5000  0.5000  1.0
  Ga  Ga2  4  0.2500  0.2500  0.5000  1.0
  Ga  Ga3  2  0.0000  0.0000  0.0000  1.0
  Ga  Ga4  2  0.0000  0.0000  0.5000  1.0
  I  I5  4  0.0000  0.2450  0.5000  1.0
  I  I6  4  0.0000  0.2511  0.0000  1.0
  I  I7  4  0.2427  0.0000  0.4960  1.0
  I  I8  4  0.2481  0.0000  0.9902  1.0
]