data_[Li12Ca12Cd8]
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 [Pnma]
_cell_length_a [8.5601]
_cell_length_b [16.7552]
_cell_length_c [6.1770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3Ca3Cd2]
_chemical_formula_sum '[Li12 Ca12 Cd8]'
_cell_volume [885.9356]
_cell_formula_units_Z [4]
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  8  0.1753  0.5347  0.0944  1
  Li  Li1  4  0.1730  0.2500  0.1309  1
  Ca  Ca2  8  0.0344  0.6072  0.6203  1
  Ca  Ca3  4  0.1678  0.7500  0.1374  1
  Cd  Cd4  8  0.1165  0.1102  0.8770  1
]