data_Na2LiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiRe
_chemical_formula_sum   'Na2 Li1 Re1'
_cell_volume   77.12
_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  0.59  0.0  0.89  1.0
  Na  Na2  1  0.59  0.0  0.19  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.54  1.0

data_Na2LiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   11.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiRe
_chemical_formula_sum   'Na2 Li1 Re1'
_cell_volume   77.12
_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  0.59  0.0  0.19  1.0
  Na  Na1  1  0.59  0.0  0.89  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.54  1.0

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