data_[Mg96Zr40Cd24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [16.9221]
_cell_length_b [16.9221]
_cell_length_c [16.9221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg12Zr5Cd3]
_chemical_formula_sum '[Mg96 Zr40 Cd24]'
_cell_volume [4845.7391]
_cell_formula_units_Z [8]
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
[
  Mg  Mg0  96  0.0094  0.0862  0.6487  1
  Zr  Zr1  24  0.0000  0.2500  0.3750  1
  Zr  Zr2  16  0.0000  0.0000  0.0000  1
  Cd  Cd3  24  0.0000  0.2500  0.1250  1
]