data_[Ba1Ca6Cd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.0363]
_cell_length_b [9.0363]
_cell_length_c [4.0658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaCa6Cd]
_chemical_formula_sum '[Ba1 Ca6 Cd1]'
_cell_volume [331.9924]
_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  1  0.5000  0.5000  0.5000  1
  Ca  Ca1  4  0.2091  0.2091  0.0000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Cd  Cd3  1  0.0000  0.0000  0.5000  1
]