data_LaTaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaAu2
_chemical_formula_sum   'La1 Ta1 Au2'
_cell_volume   85.25
_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  La2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.11  1.0
  Au  Au0  1  0.61  0.61  0.86  1.0
  Au  Au1  1  0.61  0.61  0.36  1.0

data_LaTaAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   8.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaTaAu2
_chemical_formula_sum   'La2 Ta2 Au4'
_cell_volume   170.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.11  1.0
  Au  Au2  2  0.11  0.5  0.36  1.0
  Au  Au3  2  0.11  0.5  0.86  1.0

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