data_CaTaZnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaZnBi
_chemical_formula_sum   'Ca1 Ta1 Zn1 Bi1'
_cell_volume   97.4
_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
  Ta  Ta2  1  0.48  0.48  0.48  1.0
  Zn  Zn3  1  0.83  0.83  0.83  1.0
  Bi  Bi0  1  0.65  0.65  0.65  1.0

data_CaTaZnBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTaZnBi
_chemical_formula_sum   'Ca3 Ta3 Zn3 Bi3'
_cell_volume   292.2
_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
  Ta  Ta1  3  0.0  0.0  0.52  1.0
  Zn  Zn2  3  0.0  0.0  0.17  1.0
  Bi  Bi3  3  0.0  0.0  0.35  1.0

Ca Ta Zn Bi
Ca Ta Zn Bi 0 2 - - - 1 3 o o o 2 3 o o o 
CaTaZnBi crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 4-coordinate geometry to one Zn(1) and three equivalent Bi(1) atoms. The Ca(1)-Zn(1) bond length is 2.20 Å. All Ca(1)-Bi(1) bond lengths are 2.99 Å. Ta(1) is bonded in a distorted single-bond geometry to one Bi(1) atom. The Ta(1)-Bi(1) bond length is 2.20 Å. Zn(1) is bonded in a distorted linear geometry to one Ca(1) and one Bi(1) atom. The Zn(1)-Bi(1) bond length is 2.20 Å. Bi(1) is bonded to three equivalent Ca(1), one Ta(1), and one Zn(1) atom to form distorted corner-sharing BiCa3TaZn trigonal bipyramids.