data_[Cd4Ga4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ga  1.8100  1.3000  0.7600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2832]
_cell_length_b [24.1133]
_cell_length_c [8.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CdGaI3]
_chemical_formula_sum '[Cd4 Ga4 I12]'
_cell_volume [835.0704]
_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
[
  Cd  Cd0  4  0.0000  0.3581  0.9701  1.0
  Ga  Ga1  4  0.0000  0.1633  0.0154  1.0
  I  I2  4  0.0000  0.0894  0.6685  1.0
  I  I3  4  0.0000  0.2281  0.3889  1.0
  I  I4  4  0.0000  0.4176  0.6630  1.0
]