data_LiAuCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   7.69
_cell_angle_alpha   152.62
_cell_angle_beta   152.54
_cell_angle_gamma   39.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAuCl2
_chemical_formula_sum   'Li1 Au1 Cl2'
_cell_volume   96.39
_cell_formula_units_Z   1
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  Li3  1  0.0  0.0  0.2  1.0
  Au  Au0  1  0.0  0.83  0.65  1.0
  Cl  Cl1  1  0.0  0.0  0.5  1.0
  Cl  Cl2  1  0.82  0.0  0.64  1.0

data_LiAuCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.65
_cell_length_c   7.69
_cell_angle_alpha   103.73
_cell_angle_beta   103.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAuCl2
_chemical_formula_sum   'Li1 Au1 Cl2'
_cell_volume   96.39
_cell_formula_units_Z   1
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  1  0.8  0.8  0.8  1.0
  Au  Au1  1  0.35  0.17  0.17  1.0
  Cl  Cl2  1  0.18  0.36  0.18  1.0
  Cl  Cl3  1  0.5  0.5  0.5  1.0

Li Au Cl Cl
Li Au Cl Cl 0 2 o o o 1 3 - + o 1 2 o + o 2 3 - o o 