data_[Ga4Ge4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9728]
_cell_length_b [4.3878]
_cell_length_c [15.9939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaGeI3]
_chemical_formula_sum '[Ga4 Ge4 I12]'
_cell_volume [770.0582]
_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
[
  Ga  Ga0  4  0.0162  0.2500  0.6438  1.0
  Ge  Ge1  4  0.1634  0.2500  0.0518  1.0
  I  I2  4  0.0014  0.7500  0.1164  1.0
  I  I3  4  0.1701  0.2500  0.4762  1.0
  I  I4  4  0.2021  0.7500  0.7056  1.0
]