data_[Zn4Ga4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4463]
_cell_length_b [12.6146]
_cell_length_c [7.4885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnGaI3]
_chemical_formula_sum '[Zn4 Ga4 I12]'
_cell_volume [892.3426]
_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
[
  Zn  Zn0  4  0.1339  0.7500  0.0228  1.0
  Ga  Ga1  4  0.0000  0.0000  0.5000  1.0
  I  I2  8  0.1839  0.5756  0.8589  1.0
  I  I3  4  0.0103  0.7500  0.3279  1.0
]