data_[Mg3Zr12Cd1]
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 [P4/mmm]
_cell_length_a [4.4683]
_cell_length_b [4.4683]
_cell_length_c [17.9356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg3Zr12Cd]
_chemical_formula_sum '[Mg3 Zr12 Cd1]'
_cell_volume [358.1039]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.2499  1
  Mg  Mg1  1  0.0000  0.0000  0.5000  1
  Zr  Zr2  4  0.0000  0.5000  0.1249  1
  Zr  Zr3  4  0.0000  0.5000  0.3750  1
  Zr  Zr4  2  0.5000  0.5000  0.2489  1
  Zr  Zr5  1  0.5000  0.5000  0.0000  1
  Zr  Zr6  1  0.5000  0.5000  0.5000  1
  Cd  Cd7  1  0.0000  0.0000  0.0000  1
]