data_Na2LiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiSn
_chemical_formula_sum   'Na2 Li1 Sn1'
_cell_volume   97.52
_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  0.65  0.65  0.65  1.0
  Na  Na2  1  0.48  0.48  0.48  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.83  0.83  0.83  1.0

data_Na2LiSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2LiSn
_chemical_formula_sum   'Na6 Li3 Sn3'
_cell_volume   292.56
_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  0.35  1.0
  Na  Na1  3  0.0  0.0  0.52  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Sn  Sn3  3  0.0  0.0  0.17  1.0

Na Na Li Sn
Na Na Li Sn 0 1 o o o 0 3 o o o 2 3 - - - 
Na2LiSn crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one Na(2) and one Sn(1) atom. The Na(1)-Na(2) bond length is 2.19 Å. The Na(1)-Sn(1) bond length is 2.19 Å. In the second Na site, Na(2) is bonded to one Na(1) and three equivalent Sn(1) atoms to form distorted NaNaSn3 trigonal pyramids that share  a cornercorner with one Sn(1)Na4Li trigonal bipyramid and corners with six equivalent Na(2)NaSn3 trigonal pyramids. All Na(2)-Sn(1) bond lengths are 2.99 Å. Li(1) is bonded in a single-bond geometry to one Sn(1) atom. The Li(1)-Sn(1) bond length is 2.19 Å. Sn(1) is bonded to one Na(1), three equivalent Na(2), and one Li(1) atom to form distorted SnNa4Li trigonal bipyramids that share corners with six equivalent Sn(1)Na4Li trigonal bipyramids and  a cornercorner with one Na(2)NaSn3 trigonal pyramid.