data_CaNbBiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbBiAu
_chemical_formula_sum   'Ca1 Nb1 Bi1 Au1'
_cell_volume   97.78
_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  Ca2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.83  0.83  0.83  1.0
  Bi  Bi1  1  0.66  0.66  0.66  1.0
  Au  Au0  1  0.48  0.48  0.48  1.0

data_CaNbBiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbBiAu
_chemical_formula_sum   'Ca3 Nb3 Bi3 Au3'
_cell_volume   293.34
_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  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.17  1.0
  Bi  Bi2  3  0.0  0.0  0.34  1.0
  Au  Au3  3  0.0  0.0  0.52  1.0

Ca Nb Bi Au
CaNbAuBi crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to one Nb(1), three equivalent Au(1), and three equivalent Bi(1) atoms. The Ca(1)-Nb(1) bond length is 2.17 Å. All Ca(1)-Au(1) bond lengths are 3.55 Å. All Ca(1)-Bi(1) bond lengths are 2.99 Å. Nb(1) is bonded to one Ca(1), three equivalent Au(1), and one Bi(1) atom to form distorted NbCaBiAu3 trigonal bipyramids that share corners with six equivalent Nb(1)CaBiAu3 trigonal bipyramids and edges with three equivalent Bi(1)Ca3NbAu trigonal bipyramids. All Nb(1)-Au(1) bond lengths are 2.99 Å. The Nb(1)-Bi(1) bond length is 2.17 Å. Au(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Nb(1), and one Bi(1) atom. The Au(1)-Bi(1) bond length is 2.17 Å. Bi(1) is bonded to three equivalent Ca(1), one Nb(1), and one Au(1) atom to form BiCa3NbAu trigonal bipyramids that share corners with six equivalent Bi(1)Ca3NbAu trigonal bipyramids and edges with three equivalent Nb(1)CaBiAu3 trigonal bipyramids.