data_LiTlAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   131.05
_cell_angle_beta   131.05
_cell_angle_gamma   71.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlAu2
_chemical_formula_sum   'Li1 Tl1 Au2'
_cell_volume   77.19
_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  Li2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.14  0.0  0.1  1.0
  Au  Au0  1  0.0  0.0  0.19  1.0
  Au  Au1  1  0.0  0.14  0.1  1.0

data_LiTlAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.18
_cell_angle_alpha   114.48
_cell_angle_beta   114.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlAu2
_chemical_formula_sum   'Li1 Tl1 Au2'
_cell_volume   77.19
_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  0.0  1.0
  Tl  Tl1  1  0.1  0.95  0.95  1.0
  Au  Au2  1  0.19  0.19  0.19  1.0
  Au  Au3  1  0.95  0.1  0.95  1.0

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