data_La2TaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.98
_cell_angle_alpha   101.47
_cell_angle_beta   101.47
_cell_angle_gamma   35.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaAu
_chemical_formula_sum   'La2 Ta1 Au1'
_cell_volume   102.79
_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
  La  La1  1  0.56  0.0  0.51  1.0
  La  La2  1  0.62  0.0  0.34  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.59  0.0  0.93  1.0

data_La2TaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.48
_cell_length_c   5.98
_cell_angle_alpha   101.47
_cell_angle_beta   90.0
_cell_angle_gamma   107.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TaAu
_chemical_formula_sum   'La2 Ta1 Au1'
_cell_volume   102.79
_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
  La  La0  1  0.0  0.38  0.66  1.0
  La  La1  1  0.0  0.44  0.49  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.41  0.07  1.0

La La Ta Au
La La Ta Au 0 1 o o o 0 3 o o o 1 3 o o - 2 3 - o - 