data_CaNbZnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbZnBi
_chemical_formula_sum   'Ca1 Nb1 Zn1 Bi1'
_cell_volume   99.22
_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  Ca1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.51  0.51  0.51  1.0
  Zn  Zn3  1  0.84  0.84  0.84  1.0
  Bi  Bi0  1  0.67  0.67  0.67  1.0

data_CaNbZnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbZnBi
_chemical_formula_sum   'Ca3 Nb3 Zn3 Bi3'
_cell_volume   297.67
_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  0.49  1.0
  Zn  Zn2  3  0.0  0.0  0.16  1.0
  Bi  Bi3  3  0.0  0.0  0.33  1.0

Ca Nb Zn Bi
Ca Nb Zn Bi 0 2 - - - 1 3 o o o 2 3 o o o 
CaNbZnBi crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Zn(1) and three equivalent Bi(1) atoms to form distorted CaZnBi3 trigonal pyramids that share  a cornercorner with one Bi(1)Ca3NbZn trigonal bipyramid and corners with six equivalent Ca(1)ZnBi3 trigonal pyramids. The Ca(1)-Zn(1) bond length is 2.07 Å. All Ca(1)-Bi(1) bond lengths are 3.00 Å. Nb(1) is bonded in a single-bond geometry to one Bi(1) atom. The Nb(1)-Bi(1) bond length is 2.07 Å. Zn(1) is bonded in a linear geometry to one Ca(1) and one Bi(1) atom. The Zn(1)-Bi(1) bond length is 2.07 Å. Bi(1) is bonded to three equivalent Ca(1), one Nb(1), and one Zn(1) atom to form distorted BiCa3NbZn trigonal bipyramids that share corners with six equivalent Bi(1)Ca3NbZn trigonal bipyramids and  a cornercorner with one Ca(1)ZnBi3 trigonal pyramid.