data_[Li4Ca8Au8]
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 [11.2960]
_cell_length_b [4.3670]
_cell_length_c [11.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(CaAu)2]
_chemical_formula_sum '[Li4 Ca8 Au8]'
_cell_volume [476.8720]
_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  0.2122  0.0000  0.3669  1.0
  Ca  Ca1  4  0.0002  0.5000  0.6691  1.0
  Ca  Ca2  4  0.1851  0.5000  0.1061  1.0
  Au  Au3  4  0.0236  0.0000  0.8816  1.0
  Au  Au4  4  0.1456  0.0000  0.5745  1.0
]