data_[Cd4In4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9584]
_cell_length_b [10.5526]
_cell_length_c [4.9944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdInBr3]
_chemical_formula_sum '[Cd4 In4 Br12]'
_cell_volume [735.5229]
_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  0.1835  0.5000  1.0
  In  In1  4  0.2131  0.5000  0.6693  1.0
  Br  Br2  8  0.1291  0.6953  0.2363  1.0
  Br  Br3  4  0.1073  0.0000  0.7550  1.0
]