data_[Ba2Cd4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7851]
_cell_length_b [5.5080]
_cell_length_c [9.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(CdBr3)2]
_chemical_formula_sum '[Ba2 Cd4 Br12]'
_cell_volume [734.8737]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.0000  0.0000  0.5000  1
  Cd  Cd1  4  0.2307  0.0000  0.1656  1
  Br  Br2  4  0.0637  0.0000  0.2008  1
  Br  Br3  4  0.1351  0.5000  0.5762  1
  Br  Br4  4  0.2170  0.0000  0.8661  1
]