data_[Ca36Mg18Cd3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.0648]
_cell_length_b [12.0648]
_cell_length_c [15.5166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ca12Mg6Cd]
_chemical_formula_sum '[Ca36 Mg18 Cd3]'
_cell_volume [1956.0070]
_cell_formula_units_Z [3]
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  18  0.0277  0.1875  0.8220  1.0
  Ca  Ca1  18  0.0543  0.8443  0.4092  1.0
  Mg  Mg2  18  0.0426  0.4428  0.7008  1.0
  Cd  Cd3  3  0.0000  0.0000  0.0000  1.0
]