data_Na2TaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   10.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaAu
_chemical_formula_sum   'Na2 Ta1 Au1'
_cell_volume   81.43
_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  0.61  0.0  0.96  1.0
  Na  Na2  1  0.61  0.0  0.88  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.42  1.0

data_Na2TaAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   10.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaAu
_chemical_formula_sum   'Na2 Ta1 Au1'
_cell_volume   81.43
_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  0.61  0.0  0.88  1.0
  Na  Na1  1  0.61  0.0  0.96  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.42  1.0

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