data_[Li14Ca6Au8]
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 [16.2590]
_cell_length_b [4.3453]
_cell_length_c [10.2954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7Ca3Au4]
_chemical_formula_sum '[Li14 Ca6 Au8]'
_cell_volume [587.1715]
_cell_formula_units_Z [2]
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  0.0144  0.5000  0.7946  1
  Li  Li1  4  0.1657  0.0000  0.9266  1
  Li  Li2  4  0.1807  0.5000  0.5124  1
  Li  Li3  2  0.0000  0.0000  0.0000  1
  Ca  Ca4  4  0.1967  0.5000  0.2167  1
  Ca  Ca5  2  0.0000  0.0000  0.5000  1
  Au  Au6  4  0.1071  0.0000  0.3216  1
  Au  Au7  4  0.1618  0.5000  0.7595  1
]