data_NaLiZrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiZrAu
_chemical_formula_sum   'Na1 Li1 Zr1 Au1'
_cell_volume   74.35
_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  Na2  1  0.34  0.34  0.34  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.67  0.67  0.67  1.0
  Au  Au0  1  0.01  0.01  0.01  1.0

data_NaLiZrAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaLiZrAu
_chemical_formula_sum   'Na3 Li3 Zr3 Au3'
_cell_volume   223.06
_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  0.66  1.0
  Li  Li1  3  0.0  0.0  0.0  1.0
  Zr  Zr2  3  0.0  0.0  0.33  1.0
  Au  Au3  3  0.0  0.0  0.99  1.0

Na Li Zr Au
NaLiZrAu crystallizes in the trigonal R3m space group. Na(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Zr(1), and four equivalent Au(1) atoms. All Na(1)-Li(1) bond lengths are 2.73 Å. There are three shorter (2.73 Å) and one longer (3.83 Å) Na(1)-Zr(1) bond length. There are three shorter (2.73 Å) and one longer (3.83 Å) Na(1)-Au(1) bond length. Li(1) is bonded in a single-bond geometry to three equivalent Na(1), three equivalent Zr(1), and one Au(1) atom. All Li(1)-Zr(1) bond lengths are 2.73 Å. The Li(1)-Au(1) bond length is 0.07 Å. Zr(1) is bonded in a 10-coordinate geometry to four equivalent Na(1), three equivalent Li(1), and three equivalent Au(1) atoms. All Zr(1)-Au(1) bond lengths are 2.73 Å. Au(1) is bonded in a single-bond geometry to four equivalent Na(1), one Li(1), and three equivalent Zr(1) atoms.