data_[Mg2Cd8Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cd  1.6900  1.5500  1.0900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5970]
_cell_length_b [4.5970]
_cell_length_c [11.2024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg2Cd8Cu]
_chemical_formula_sum '[Mg2 Cd8 Cu1]'
_cell_volume [236.7293]
_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  0.3130  1
  Cd  Cd1  4  0.0000  0.5000  0.1312  1
  Cd  Cd2  2  0.0000  0.5000  0.5000  1
  Cd  Cd3  2  0.5000  0.5000  0.3146  1
  Cu  Cu4  1  0.0000  0.0000  0.0000  1
]