data_[Li2Ti2Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4145]
_cell_length_b [3.3800]
_cell_length_c [6.8647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiTiAu4]
_chemical_formula_sum '[Li2 Ti2 Au8]'
_cell_volume [204.2585]
_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  2  0.0000  0.0000  0.5000  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Au  Au2  4  0.1572  0.5000  0.3303  1
  Au  Au3  4  0.1609  0.5000  0.8294  1
]