data_CaHf2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Bi
_chemical_formula_sum   'Ca1 Hf2 Bi1'
_cell_volume   98.92
_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
  Hf  Hf2  1  0.84  0.84  0.84  1.0
  Hf  Hf3  1  0.51  0.51  0.51  1.0
  Bi  Bi0  1  0.67  0.67  0.67  1.0

data_CaHf2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHf2Bi
_chemical_formula_sum   'Ca3 Hf6 Bi3'
_cell_volume   296.75
_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
  Hf  Hf1  3  0.0  0.0  0.16  1.0
  Hf  Hf2  3  0.0  0.0  0.49  1.0
  Bi  Bi3  3  0.0  0.0  0.33  1.0

Ca Hf Hf Bi
Ca Hf Hf Bi 0 1 - - - 1 3 o o o 2 3 o o o 
CaHf2Bi crystallizes in the trigonal R3m space group. Ca(1) is bonded to one Hf(1) and three equivalent Bi(1) atoms to form distorted CaHfBi3 trigonal pyramids that share  a cornercorner with one Bi(1)Ca3Hf2 trigonal bipyramid and corners with six equivalent Ca(1)HfBi3 trigonal pyramids. The Ca(1)-Hf(1) bond length is 2.09 Å. All Ca(1)-Bi(1) bond lengths are 3.00 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted linear geometry to one Ca(1) and one Bi(1) atom. The Hf(1)-Bi(1) bond length is 2.09 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Bi(1) atom. The Hf(2)-Bi(1) bond length is 2.09 Å. Bi(1) is bonded to three equivalent Ca(1), one Hf(1), and one Hf(2) atom to form distorted BiCa3Hf2 trigonal bipyramids that share corners with six equivalent Bi(1)Ca3Hf2 trigonal bipyramids and  a cornercorner with one Ca(1)HfBi3 trigonal pyramid.