data_NaAlZn4
_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   NaAlZn4
_chemical_formula_sum   'Na1 Al1 Zn4'
_cell_volume   103.56
_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  0.0  0.0  0.0  1.0
  Al  Al0  1  0.59  0.59  0.59  1.0
  Zn  Zn2  1  0.66  0.66  0.79  1.0
  Zn  Zn3  1  0.66  0.79  0.66  1.0
  Zn  Zn4  1  0.79  0.66  0.66  1.0
  Zn  Zn5  1  0.79  0.79  0.79  1.0

data_NaAlZn4
_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   NaAlZn4
_chemical_formula_sum   'Na3 Al3 Zn12'
_cell_volume   310.69
_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  0.0  1.0
  Al  Al1  3  0.0  0.0  0.41  1.0
  Zn  Zn2  9  0.04  0.09  0.29  1.0
  Zn  Zn3  3  0.0  0.0  0.21  1.0

Na Al Zn Zn Zn Zn
Na Al Zn Zn Zn Zn 0 5 - - - 0 5 - - o 0 5 o - - 0 5 - o - 0 4 - - o 0 4 o - - 0 4 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - - o 0 1 - o - 0 1 o - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
NaZn4Al crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Zn(2) and three equivalent Al(1) atoms. The Na(1)-Zn(2) bond length is 2.66 Å. All Na(1)-Al(1) bond lengths are 3.20 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a 4-coordinate geometry to one Na(1) and three equivalent Zn(1) atoms. All Zn(2)-Zn(1) bond lengths are 1.21 Å. In the second Zn site, Zn(1) is bonded in a 2-coordinate geometry to one Zn(2), two equivalent Zn(1), and one Al(1) atom. Both Zn(1)-Zn(1) bond lengths are 0.70 Å. The Zn(1)-Al(1) bond length is 1.53 Å. Al(1) is bonded in a 6-coordinate geometry to three equivalent Na(1) and three equivalent Zn(1) atoms.