data_[Ba1Ca3Cd8]
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 [P3m1]
_cell_length_a [6.1935]
_cell_length_b [6.1935]
_cell_length_c [9.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaCa3Cd8]
_chemical_formula_sum '[Ba1 Ca3 Cd8]'
_cell_volume [324.2925]
_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  0.0000  0.0000  0.5630  1
  Ca  Ca1  1  0.0000  0.0000  0.9490  1
  Ca  Ca2  1  0.6667  0.3333  0.0586  1
  Ca  Ca3  1  0.6667  0.3333  0.4346  1
  Cd  Cd4  3  0.1638  0.3277  0.2440  1
  Cd  Cd5  3  0.5042  0.4958  0.7553  1
  Cd  Cd6  1  0.3333  0.6667  0.4985  1
  Cd  Cd7  1  0.3333  0.6667  0.9985  1
]