data_LiTaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   147.05
_cell_angle_beta   127.42
_cell_angle_gamma   63.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaAu
_chemical_formula_sum   'Li1 Ta1 Au1'
_cell_volume   49.22
_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  0.0  0.0  0.48  1.0
  Ta  Ta2  1  0.0  0.0  0.79  1.0
  Au  Au0  1  0.0  0.0  0.01  1.0

data_LiTaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.31
_cell_length_c   4.87
_cell_angle_alpha   116.29
_cell_angle_beta   106.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTaAu
_chemical_formula_sum   'Li1 Ta1 Au1'
_cell_volume   49.22
_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  0.48  0.48  1.0
  Ta  Ta1  1  0.0  0.79  0.79  1.0
  Au  Au2  1  0.0  0.01  0.01  1.0

Li Ta Au
Li Ta Au 0 1 o o o 1 2 o o + 