data_Li2NbRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbRe
_chemical_formula_sum   'Li2 Nb1 Re1'
_cell_volume   63.07
_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
  Li  Li0  1  0.82  0.0  0.37  1.0
  Li  Li1  1  0.0  0.82  0.37  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.82  0.82  0.0  1.0

data_Li2NbRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2NbRe
_chemical_formula_sum   'Li4 Nb2 Re2'
_cell_volume   126.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  4  0.41  0.41  0.37  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.32  0.5  -0.0  1.0

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