data_Ta2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.5
_cell_length_b   9.5
_cell_length_c   9.5
_cell_angle_alpha   17.51
_cell_angle_beta   17.51
_cell_angle_gamma   17.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CuAu
_chemical_formula_sum   'Ta2 Cu1 Au1'
_cell_volume   67.78
_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  0.0  0.0  0.16  1.0
  Ta  Ta3  1  0.0  0.0  0.97  1.0
  Cu  Cu1  1  0.0  0.0  0.06  1.0
  Au  Au0  1  0.0  0.0  0.91  1.0

data_Ta2CuAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   2.89
_cell_length_c   9.5
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2CuAu
_chemical_formula_sum   'Ta4 Cu2 Au2'
_cell_volume   135.55
_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  0.84  1.0
  Ta  Ta1  2  0.0  0.0  0.03  1.0
  Cu  Cu2  2  0.0  0.0  0.94  1.0
  Au  Au3  2  0.0  0.0  0.09  1.0

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