data_Ta2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuAu
_chemical_formula_sum   'Ta2 Cu1 Au1'
_cell_volume   66.26
_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
  Ta  Ta2  1  0.43  0.43  0.94  1.0
  Ta  Ta3  1  0.0  0.0  0.08  1.0
  Cu  Cu1  1  0.0  0.0  0.07  1.0
  Au  Au0  1  0.43  0.43  0.19  1.0

data_Ta2CuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   8.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2CuAu
_chemical_formula_sum   'Ta4 Cu2 Au2'
_cell_volume   132.52
_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
  Ta  Ta0  2  0.0  0.0  0.08  1.0
  Ta  Ta1  2  0.43  0.0  0.94  1.0
  Cu  Cu2  2  0.0  0.0  0.07  1.0
  Au  Au3  2  0.43  0.0  0.19  1.0

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