data_[Li12Cd3Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [4.1549]
_cell_length_b [4.1549]
_cell_length_c [16.4226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li12Cd3Cu]
_chemical_formula_sum '[Li12 Cd3 Cu1]'
_cell_volume [283.5069]
_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
[
  Li  Li0  4  0.0000  0.5000  0.1119  1
  Li  Li1  4  0.0000  0.5000  0.3708  1
  Li  Li2  2  0.5000  0.5000  0.2407  1
  Li  Li3  1  0.5000  0.5000  0.0000  1
  Li  Li4  1  0.5000  0.5000  0.5000  1
  Cd  Cd5  2  0.0000  0.0000  0.2416  1
  Cd  Cd6  1  0.0000  0.0000  0.5000  1
  Cu  Cu7  1  0.0000  0.0000  0.0000  1
]