data_Na2TaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   5.67
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   97.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaRe
_chemical_formula_sum   'Na2 Ta1 Re1'
_cell_volume   76.34
_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  0.23  0.83  0.61  1.0
  Na  Na1  1  0.91  0.83  0.26  1.0
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.07  0.0  0.44  1.0

data_Na2TaRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.91
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaRe
_chemical_formula_sum   'Na2 Ta1 Re1'
_cell_volume   76.34
_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  0.09  0.74  0.17  1.0
  Na  Na1  1  0.77  0.39  0.17  1.0
  Ta  Ta2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.93  0.56  0.0  1.0

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