data_[Ca4Cd4In4Br20]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6237]
_cell_length_b [12.7741]
_cell_length_c [10.5560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaCdInBr5]
_chemical_formula_sum '[Ca4 Cd4 In4 Br20]'
_cell_volume [1189.8494]
_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
[
  Ca  Ca0  4  0.0000  0.0000  0.0000  1
  Cd  Cd1  4  0.0000  0.3200  0.2500  1
  In  In2  4  0.0000  0.3342  0.7500  1
  Br  Br3  8  0.1247  0.2074  0.1130  1
  Br  Br4  8  0.1853  0.4425  0.4471  1
  Br  Br5  4  0.0000  0.0855  0.7500  1
]