data_[Cd4Ga4I4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0660]
_cell_length_b [7.7597]
_cell_length_c [10.1732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdGaIBr4]
_chemical_formula_sum '[Cd4 Ga4 I4 Br16]'
_cell_volume [1340.6902]
_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  0.0920  0.0000  0.1040  1.0
  Ga  Ga1  4  0.1310  0.5000  0.2814  1.0
  I  I2  4  0.0621  0.0000  0.8229  1.0
  Br  Br3  8  0.1955  0.2570  0.1766  1.0
  Br  Br4  4  0.0018  0.5000  0.7859  1.0
  Br  Br5  4  0.1738  0.5000  0.5029  1.0
]