data_YTa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   5.33
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   94.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Au
_chemical_formula_sum   'Y1 Ta2 Au1'
_cell_volume   83.75
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.88  0.67  0.29  1.0
  Ta  Ta2  1  0.79  0.67  0.79  1.0
  Au  Au0  1  0.34  0.0  0.54  1.0

data_YTa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   5.1
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTa2Au
_chemical_formula_sum   'Y1 Ta2 Au1'
_cell_volume   83.75
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.12  0.71  0.33  1.0
  Ta  Ta2  1  0.21  0.21  0.33  1.0
  Au  Au3  1  0.66  0.46  0.0  1.0

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