data_Li2TlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.68
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlAu
_chemical_formula_sum   'Li2 Tl1 Au1'
_cell_volume   75.42
_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  Li1  1  0.67  0.84  0.98  1.0
  Li  Li2  1  0.0  0.0  0.45  1.0
  Tl  Tl3  1  0.67  0.84  0.02  1.0
  Au  Au0  1  0.0  0.0  0.9  1.0

data_Li2TlAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.68
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlAu
_chemical_formula_sum   'Li2 Tl1 Au1'
_cell_volume   75.42
_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  0.0  0.0  0.45  1.0
  Li  Li1  1  0.67  0.84  0.98  1.0
  Tl  Tl2  1  0.67  0.84  0.02  1.0
  Au  Au3  1  0.0  0.0  0.9  1.0

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