data_[Ca2Cd2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [15.6416]
_cell_length_b [4.1781]
_cell_length_c [7.2110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCdBr4]
_chemical_formula_sum '[Ca2 Cd2 Br8]'
_cell_volume [419.7270]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.5000  1.0
  Cd  Cd1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  4  0.1133  0.5000  0.9556  1.0
  Br  Br3  4  0.1142  0.0000  0.4377  1.0
]