data_Na2TaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   4.63
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   99.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaAu
_chemical_formula_sum   'Na2 Ta1 Au1'
_cell_volume   85.58
_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
  Na  Na1  1  0.75  0.0  0.01  1.0
  Na  Na2  1  0.07  0.31  0.64  1.0
  Ta  Ta3  1  0.17  0.0  0.66  1.0
  Au  Au0  1  0.72  0.31  0.63  1.0

data_Na2TaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.63
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   99.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaAu
_chemical_formula_sum   'Na2 Ta1 Au1'
_cell_volume   85.58
_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
  Na  Na0  1  0.07  0.31  0.64  1.0
  Na  Na1  1  0.75  0.0  0.01  1.0
  Ta  Ta2  1  0.17  0.0  0.66  1.0
  Au  Au3  1  0.72  0.31  0.63  1.0

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