data_[Li1Ca4Cd5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7654]
_cell_length_b [3.7654]
_cell_length_c [18.9608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiCa4Cd5]
_chemical_formula_sum '[Li1 Ca4 Cd5]'
_cell_volume [268.8350]
_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  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.1862  1.0
  Ca  Ca2  2  0.0000  0.0000  0.3956  1.0
  Cd  Cd3  2  0.5000  0.5000  0.0781  1.0
  Cd  Cd4  2  0.5000  0.5000  0.2920  1.0
  Cd  Cd5  1  0.5000  0.5000  0.5000  1.0
]