data_NaLiRe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiRe4
_chemical_formula_sum   'Na1 Li1 Re4'
_cell_volume   103.43
_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  0.86  0.86  0.86  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.79  0.79  0.66  1.0
  Re  Re3  1  0.79  0.66  0.79  1.0
  Re  Re4  1  0.66  0.79  0.79  1.0
  Re  Re5  1  0.66  0.66  0.66  1.0

data_NaLiRe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLiRe4
_chemical_formula_sum   'Na3 Li3 Re12'
_cell_volume   310.28
_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  0.14  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Re  Re2  9  0.09  0.05  0.25  1.0
  Re  Re3  3  0.0  0.0  0.34  1.0

Na Li Re Re Re Re
NaLiRe4 crystallizes in the trigonal R3m space group. Na(1) is bonded in a 4-coordinate geometry to one Li(1), three equivalent Re(1), and three equivalent Re(2) atoms. The Na(1)-Li(1) bond length is 1.77 Å. All Na(1)-Re(1) bond lengths are 1.54 Å. All Na(1)-Re(2) bond lengths are 3.46 Å. Li(1) is bonded to one Na(1), three equivalent Re(1), and three equivalent Re(2) atoms to form distorted corner-sharing LiNaRe6 tetrahedra. All Li(1)-Re(1) bond lengths are 2.83 Å. All Li(1)-Re(2) bond lengths are 3.04 Å. There are two inequivalent Re sites. In the first Re site, Re(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Li(1), and three equivalent Re(1) atoms. All Re(2)-Re(1) bond lengths are 1.24 Å. In the second Re site, Re(1) is bonded in a 5-coordinate geometry to one Na(1), one Li(1), one Re(2), and two equivalent Re(1) atoms. Both Re(1)-Re(1) bond lengths are 0.71 Å.