data_Na2LiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiRe
_chemical_formula_sum   'Na2 Li1 Re1'
_cell_volume   86.65
_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  0.51  0.51  0.51  1.0
  Na  Na2  1  0.27  0.27  0.27  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.76  0.76  0.76  1.0

data_Na2LiRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2LiRe
_chemical_formula_sum   'Na6 Li3 Re3'
_cell_volume   259.96
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.49  1.0
  Na  Na1  3  0.0  0.0  0.73  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.24  1.0

Na Na Li Re
Na2LiRe crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(2) and four equivalent Re(1) atoms to form distorted edge-sharing NaNa4Re4 tetrahedra. There is one shorter (2.97 Å) and three longer (3.07 Å) Na(1)-Na(2) bond lengths. There is one shorter (2.97 Å) and three longer (3.07 Å) Na(1)-Re(1) bond lengths. In the second Na site, Na(2) is bonded in a 14-coordinate geometry to four equivalent Na(1), four equivalent Li(1), and six equivalent Re(1) atoms. There are three shorter (2.97 Å) and one longer (3.27 Å) Na(2)-Li(1) bond length. There are three shorter (3.43 Å) and three longer (3.60 Å) Na(2)-Re(1) bond lengths. Li(1) is bonded in a 4-coordinate geometry to four equivalent Na(2) and four equivalent Re(1) atoms. There is one shorter (2.97 Å) and three longer (3.07 Å) Li(1)-Re(1) bond lengths. Re(1) is bonded in a distorted body-centered cubic geometry to four equivalent Na(1), six equivalent Na(2), and four equivalent Li(1) atoms.