data_CaNbAlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbAlBi
_chemical_formula_sum   'Ca1 Nb1 Al1 Bi1'
_cell_volume   100.73
_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  0.85  0.85  0.85  1.0
  Nb  Nb3  1  0.69  0.69  0.69  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.54  0.54  0.54  1.0

data_CaNbAlBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbAlBi
_chemical_formula_sum   'Ca3 Nb3 Al3 Bi3'
_cell_volume   302.19
_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  0.15  1.0
  Nb  Nb1  3  0.0  0.0  0.31  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.46  1.0

Ca Nb Al Bi
CaNbAlBi crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Nb(1), one Al(1), and three equivalent Bi(1) atoms to form distorted CaNbAlBi3 trigonal bipyramids that share corners with six equivalent Ca(1)NbAlBi3 trigonal bipyramids and  a cornercorner with one Bi(1)Ca3Nb trigonal pyramid. The Ca(1)-Nb(1) bond length is 1.96 Å. The Ca(1)-Al(1) bond length is 1.96 Å. All Ca(1)-Bi(1) bond lengths are 3.03 Å. Nb(1) is bonded in a linear geometry to one Ca(1) and one Bi(1) atom. The Nb(1)-Bi(1) bond length is 1.96 Å. Al(1) is bonded in a single-bond geometry to one Ca(1) atom. Bi(1) is bonded to three equivalent Ca(1) and one Nb(1) atom to form distorted BiCa3Nb trigonal pyramids that share  a cornercorner with one Ca(1)NbAlBi3 trigonal bipyramid and corners with six equivalent Bi(1)Ca3Nb trigonal pyramids.