data_NaGaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGaAu
_chemical_formula_sum   'Na1 Ga1 Au1'
_cell_volume   68.95
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.25  0.25  0.25  1.0
  Au  Au0  1  0.63  0.63  0.63  1.0

data_NaGaAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaGaAu
_chemical_formula_sum   'Na3 Ga3 Au3'
_cell_volume   206.86
_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
  Ga  Ga1  3  0.0  0.0  0.75  1.0
  Au  Au2  3  0.0  0.0  0.37  1.0

Na Ga Au
Na Ga Au 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 o - o 1 2 o o - 
NaAuGa crystallizes in the trigonal R3m space group. Na(1) is bonded to three equivalent Au(1) and four equivalent Ga(1) atoms to form distorted NaGa4Au3 hexagonal pyramids that share corners with three equivalent Ga(1)Na4Au3 hexagonal pyramids, corners with six equivalent Na(1)Ga4Au3 hexagonal pyramids, edges with three equivalent Ga(1)Na4Au3 hexagonal pyramids, and edges with six equivalent Na(1)Ga4Au3 hexagonal pyramids. All Na(1)-Au(1) bond lengths are 2.69 Å. There are three shorter (2.80 Å) and one longer (2.87 Å) Na(1)-Ga(1) bond length. Au(1) is bonded in a hexagonal planar geometry to three equivalent Na(1) and three equivalent Ga(1) atoms. All Au(1)-Ga(1) bond lengths are 2.69 Å. Ga(1) is bonded to four equivalent Na(1) and three equivalent Au(1) atoms to form distorted GaNa4Au3 hexagonal pyramids that share corners with three equivalent Na(1)Ga4Au3 hexagonal pyramids, corners with six equivalent Ga(1)Na4Au3 hexagonal pyramids, edges with three equivalent Na(1)Ga4Au3 hexagonal pyramids, and edges with six equivalent Ga(1)Na4Au3 hexagonal pyramids.