data_Na4LiW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4LiW
_chemical_formula_sum   'Na4 Li1 W1'
_cell_volume   160.77
_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  0.39  0.39  0.24  1.0
  Na  Na2  1  0.39  0.24  0.39  1.0
  Na  Na3  1  0.24  0.39  0.39  1.0
  Na  Na4  1  0.24  0.24  0.24  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  W  W5  1  0.47  0.47  0.47  1.0

data_Na4LiW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   14.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4LiW
_chemical_formula_sum   'Na12 Li3 W3'
_cell_volume   482.31
_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  9  0.09  0.05  0.66  1.0
  Na  Na1  3  0.0  0.0  0.76  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  W  W3  3  0.0  0.0  0.53  1.0

Na Na Na Na Li W
Na Na Na Na Li W 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + o o 0 4 o + o 0 4 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o + o 1 4 o o + 1 5 o o o 2 3 o o o 2 4 + o o 2 4 o + o 2 4 o o + 2 5 o o o 3 4 o + o 3 4 + o o 3 4 o o + 3 4 o o o 
Na4LiW crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to one Na(2), two equivalent Na(1), two equivalent Li(1), and one W(1) atom. The Na(1)-Na(2) bond length is 1.50 Å. Both Na(1)-Na(1) bond lengths are 0.87 Å. Both Na(1)-Li(1) bond lengths are 3.30 Å. The Na(1)-W(1) bond length is 2.07 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent Na(1), one Li(1), and three equivalent W(1) atoms. The Na(2)-Li(1) bond length is 3.66 Å. All Na(2)-W(1) bond lengths are 3.85 Å. Li(1) is bonded to one Na(2) and six equivalent Na(1) atoms to form distorted corner-sharing LiNa7 hexagonal pyramids. W(1) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Na(2) atoms.