data_[Ca6Al4Cd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.2036]
_cell_length_b [4.8891]
_cell_length_c [9.2350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(AlCd2)2]
_chemical_formula_sum '[Ca6 Al4 Cd8]'
_cell_volume [454.3017]
_cell_formula_units_Z [2]
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  0.1615  0.5000  0.6694  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.1151  0.5000  0.2821  1.0
  Cd  Cd3  4  0.0729  0.0000  0.3996  1.0
  Cd  Cd4  4  0.2086  0.5000  0.0502  1.0
]