data_[Li12Ca4Au8]
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 [C2/m]
_cell_length_a [14.1503]
_cell_length_b [4.1903]
_cell_length_c [9.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3CaAu2]
_chemical_formula_sum '[Li12 Ca4 Au8]'
_cell_volume [459.8518]
_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  4  0.0597  0.0000  0.4020  1.0
  Li  Li1  4  0.0755  0.5000  0.6950  1.0
  Li  Li2  4  0.2326  0.5000  0.5822  1.0
  Ca  Ca3  4  0.1287  0.0000  0.0064  1.0
  Au  Au4  4  0.0832  0.5000  0.2257  1.0
  Au  Au5  4  0.1954  0.0000  0.7373  1.0
]