data_[In4Ga4I12]
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 [P2_1/c]
_cell_length_a [8.0948]
_cell_length_b [9.1354]
_cell_length_c [14.0135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InGaI3]
_chemical_formula_sum '[In4 Ga4 I12]'
_cell_volume [863.7014]
_cell_formula_units_Z [4]
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  0.2605  0.6262  0.2236  1
  Ga  Ga1  4  0.3784  0.0938  0.4411  1
  I  I2  4  0.1036  0.5045  0.7357  1
  I  I3  4  0.1957  0.1928  0.5371  1
  I  I4  4  0.4435  0.6786  0.5806  1
]