data_CaAu3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAu3N
_chemical_formula_sum   'Ca1 Au3 N1'
_cell_volume   181.41
_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
  Ca  Ca0  1  0.83  0.83  0.83  1.0
  Au  Au1  1  0.83  0.0  0.83  1.0
  Au  Au2  1  0.83  0.83  0.0  1.0
  Au  Au3  1  0.0  0.83  0.83  1.0
  N  N4  1  0.0  0.0  0.0  1.0

data_CaAu3N
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaAu3N
_chemical_formula_sum   'Ca3 Au9 N3'
_cell_volume   544.24
_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
  Ca  Ca0  3  0.0  0.0  0.83  1.0
  Au  Au1  9  0.11  0.06  0.89  1.0
  N  N2  3  0.0  0.0  0.0  1.0

Ca Au Au Au N
Ca Au Au Au N 0 3 + o o 0 1 o + o 0 2 o o + 1 4 + o + 2 4 + + o 3 4 o + + 
CaAu3N is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three CaAu3N clusters. Ca(1) is bonded in a distorted T-shaped geometry to three equivalent Au(1) atoms. All Ca(1)-Au(1) bond lengths are 0.96 Å. Au(1) is bonded in a distorted single-bond geometry to one Ca(1) and one N(1) atom. The Au(1)-N(1) bond length is 1.36 Å. N(1) is bonded in a 3-coordinate geometry to three equivalent Au(1) atoms.