data_[Li12Ca8Au16]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.6220]
_cell_length_b [15.8103]
_cell_length_c [8.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3(CaAu2)2]
_chemical_formula_sum '[Li12 Ca8 Au16]'
_cell_volume [713.9038]
_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  0.2500  0.2157  0.2500  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  8  0.0000  0.1129  0.5872  1.0
  Au  Au3  8  0.0000  0.1872  0.9645  1.0
  Au  Au4  8  0.2500  0.0512  0.2500  1.0
]