data_[In2Ga6I16]
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 [12.6538]
_cell_length_b [8.7294]
_cell_length_c [10.4530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InGa3I8]
_chemical_formula_sum '[In2 Ga6 I16]'
_cell_volume [1154.1742]
_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  0.0000  0.0000  0.0000  1
  Ga  Ga1  4  0.1259  0.5000  0.2620  1
  Ga  Ga2  2  0.0000  0.0000  0.5000  1
  I  I3  8  0.0003  0.2611  0.7374  1
  I  I4  4  0.2268  0.5000  0.0519  1
  I  I5  4  0.2410  0.5000  0.4684  1
]