data_[Ba2Al1Cd7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.7513]
_cell_length_b [4.7513]
_cell_length_c [12.6628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ba2AlCd7]
_chemical_formula_sum '[Ba2 Al1 Cd7]'
_cell_volume [285.8628]
_cell_formula_units_Z [1]
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  0.5000  0.2433  1
  Al  Al1  1  0.5000  0.5000  0.0000  1
  Cd  Cd2  2  0.0000  0.5000  0.6417  1
  Cd  Cd3  2  0.0000  0.5000  0.8717  1
  Cd  Cd4  1  0.0000  0.0000  0.0000  1
  Cd  Cd5  1  0.0000  0.0000  0.5000  1
  Cd  Cd6  1  0.5000  0.5000  0.5000  1
]