data_[Ca12Mg6Cd2]
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 [P2_1/m]
_cell_length_a [9.6722]
_cell_length_b [5.7413]
_cell_length_c [12.4543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca6Mg3Cd]
_chemical_formula_sum '[Ca12 Mg6 Cd2]'
_cell_volume [652.5756]
_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  2  0.0957  0.7500  0.8685  1
  Ca  Ca1  2  0.1455  0.7500  0.1719  1
  Ca  Ca2  2  0.1519  0.2500  0.6856  1
  Ca  Ca3  2  0.2385  0.7500  0.4993  1
  Ca  Ca4  2  0.3425  0.2500  0.3341  1
  Ca  Ca5  2  0.4767  0.7500  0.0857  1
  Mg  Mg6  2  0.2338  0.2500  0.0292  1
  Mg  Mg7  2  0.3932  0.7500  0.7819  1
  Mg  Mg8  2  0.4640  0.2500  0.6257  1
  Cd  Cd9  2  0.0480  0.2500  0.4042  1
]