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 [8.1186]
_cell_length_b [9.1602]
_cell_length_c [14.0517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [InGaI3]
_chemical_formula_sum '[In4 Ga4 I12]'
_cell_volume [870.9160]
_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  0.1262  0.7235  1.0
  Ga  Ga1  4  0.3784  0.5938  0.9411  1.0
  I  I2  4  0.1036  0.0045  0.2357  1.0
  I  I3  4  0.1957  0.6928  0.0371  1.0
  I  I4  4  0.4435  0.1786  0.0806  1.0
]