data_[Ba4Hf4Cd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hf  1.3000  1.5500  0.8500
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.3375]
_cell_length_b [5.3375]
_cell_length_c [20.3886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BaHfCd2]
_chemical_formula_sum '[Ba4 Hf4 Cd8]'
_cell_volume [580.8447]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.5000  1
  Hf  Hf1  4  0.0000  0.0000  0.0000  1
  Cd  Cd2  8  0.1143  0.2500  0.1250  1
]