data_TaCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.06
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   33.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuAu2
_chemical_formula_sum   'Ta1 Cu1 Au2'
_cell_volume   66.49
_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  Ta3  1  0.91  0.0  0.23  1.0
  Cu  Cu2  1  0.33  0.0  0.5  1.0
  Au  Au0  1  0.02  0.0  0.12  1.0
  Au  Au1  1  0.81  0.0  0.66  1.0

data_TaCuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.91
_cell_length_c   5.06
_cell_angle_alpha   97.61
_cell_angle_beta   90.0
_cell_angle_gamma   106.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuAu2
_chemical_formula_sum   'Ta1 Cu1 Au2'
_cell_volume   66.49
_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  Ta0  1  0.0  0.09  0.77  1.0
  Cu  Cu1  1  0.0  0.67  0.5  1.0
  Au  Au2  1  0.0  0.19  0.34  1.0
  Au  Au3  1  0.0  0.98  0.88  1.0

Ta Cu Au Au