data_NaLi2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.35
_cell_angle_alpha   96.63
_cell_angle_beta   96.63
_cell_angle_gamma   27.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Re
_chemical_formula_sum   'Na1 Li2 Re1'
_cell_volume   67.63
_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  Na2  1  0.76  0.0  0.71  1.0
  Li  Li0  1  0.11  0.0  0.24  1.0
  Li  Li1  1  0.13  0.0  0.91  1.0
  Re  Re3  1  0.4  0.0  0.1  1.0

data_NaLi2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.51
_cell_length_b   5.22
_cell_length_c   5.35
_cell_angle_alpha   96.63
_cell_angle_beta   90.0
_cell_angle_gamma   103.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Re
_chemical_formula_sum   'Na1 Li2 Re1'
_cell_volume   67.63
_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  0.0  0.24  0.29  1.0
  Li  Li1  1  0.0  0.87  0.09  1.0
  Li  Li2  1  0.0  0.89  0.76  1.0
  Re  Re3  1  0.0  0.6  0.9  1.0

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