data_Na4LiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4LiZn
_chemical_formula_sum   'Na4 Li1 Zn1'
_cell_volume   176.4
_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  0.56  0.56  0.34  1.0
  Na  Na2  1  0.56  0.34  0.56  1.0
  Na  Na3  1  0.34  0.56  0.56  1.0
  Na  Na4  1  0.34  0.34  0.34  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Zn  Zn5  1  0.68  0.68  0.68  1.0

data_Na4LiZn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   15.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na4LiZn
_chemical_formula_sum   'Na12 Li3 Zn3'
_cell_volume   529.21
_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  0.15  0.07  0.51  1.0
  Na  Na1  3  0.0  0.0  0.66  1.0
  Li  Li2  3  0.0  0.0  0.0  1.0
  Zn  Zn3  3  0.0  0.0  0.32  1.0

Na Na Na Na Li Zn
Na Na Na Na Li Zn 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 4 + o o 0 4 o + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 4 + o o 1 4 o o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 5 o o o 2 5 - o o 3 4 + o o 3 4 o + o 3 4 o o + 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - o 4 5 - o - 4 5 o - - 
Na4LiZn 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), and two equivalent Zn(1) atoms. The Na(1)-Na(2) bond length is 2.37 Å. Both Na(1)-Na(1) bond lengths are 1.37 Å. There is one shorter (3.03 Å) and one longer (3.61 Å) Na(1)-Zn(1) bond length. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent Na(1), three equivalent Li(1), and three equivalent Zn(1) atoms. All Na(2)-Li(1) bond lengths are 3.64 Å. All Na(2)-Zn(1) bond lengths are 3.63 Å. Li(1) is bonded in a distorted trigonal planar geometry to three equivalent Na(2) atoms. Zn(1) is bonded in a 9-coordinate geometry to three equivalent Na(2) and six equivalent Na(1) atoms.