data_KHfTaBi
_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   KHfTaBi
_chemical_formula_sum   'K1 Hf1 Ta1 Bi1'
_cell_volume   99.35
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.84  0.84  0.84  1.0
  Ta  Ta3  1  0.68  0.68  0.68  1.0
  Bi  Bi0  1  0.51  0.51  0.51  1.0

data_KHfTaBi
_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   KHfTaBi
_chemical_formula_sum   'K3 Hf3 Ta3 Bi3'
_cell_volume   298.04
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Hf  Hf1  3  0.0  0.0  0.16  1.0
  Ta  Ta2  3  0.0  0.0  0.32  1.0
  Bi  Bi3  3  0.0  0.0  0.49  1.0

K Hf Ta Bi
KHfTaBi crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to one Hf(1) and three equivalent Ta(1) atoms. The K(1)-Hf(1) bond length is 2.06 Å. All K(1)-Ta(1) bond lengths are 3.00 Å. Hf(1) is bonded to one K(1), one Ta(1), and three equivalent Bi(1) atoms to form distorted HfKTaBi3 trigonal bipyramids that share corners with six equivalent Hf(1)KTaBi3 trigonal bipyramids and edges with three equivalent Ta(1)K3HfBi trigonal bipyramids. The Hf(1)-Ta(1) bond length is 2.06 Å. All Hf(1)-Bi(1) bond lengths are 3.00 Å. Ta(1) is bonded to three equivalent K(1), one Hf(1), and one Bi(1) atom to form distorted TaK3HfBi trigonal bipyramids that share corners with six equivalent Ta(1)K3HfBi trigonal bipyramids and edges with three equivalent Hf(1)KTaBi3 trigonal bipyramids. The Ta(1)-Bi(1) bond length is 2.06 Å. Bi(1) is bonded in a 1-coordinate geometry to three equivalent Hf(1) and one Ta(1) atom.