data_[In1Ga2Sn1I8]
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
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.5722]
_cell_length_b [7.5722]
_cell_length_c [10.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [InGa2SnI8]
_chemical_formula_sum '[In1 Ga2 Sn1 I8]'
_cell_volume [539.9389]
_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  1  0.0000  0.0000  0.0000  1
  Ga  Ga1  2  0.3333  0.6667  0.7670  1
  Sn  Sn2  1  0.0000  0.0000  0.5000  1
  I  I3  6  0.0010  0.6747  0.3116  1
  I  I4  2  0.3333  0.6667  0.0077  1
]