data_CaHfBiAu
_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   CaHfBiAu
_chemical_formula_sum   'Ca1 Hf1 Bi1 Au1'
_cell_volume   100.36
_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  0.0  0.0  0.0  1.0
  Hf  Hf3  1  0.84  0.84  0.84  1.0
  Bi  Bi1  1  0.69  0.69  0.69  1.0
  Au  Au0  1  0.53  0.53  0.53  1.0

data_CaHfBiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaHfBiAu
_chemical_formula_sum   'Ca3 Hf3 Bi3 Au3'
_cell_volume   301.09
_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
  Bi  Bi2  3  0.0  0.0  0.31  1.0
  Au  Au3  3  0.0  0.0  0.47  1.0

Ca Hf Bi Au
CaHfAuBi 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)Ca3HfAu trigonal bipyramid, corners with three equivalent Hf(1)CaBiAu3 trigonal bipyramids, corners with six equivalent Ca(1)HfBi3 trigonal pyramids, and edges with three equivalent Au(1)Hf3Bi trigonal pyramids. The Ca(1)-Hf(1) bond length is 1.99 Å. All Ca(1)-Bi(1) bond lengths are 3.02 Å. Hf(1) is bonded to one Ca(1), three equivalent Au(1), and one Bi(1) atom to form distorted HfCaBiAu3 trigonal bipyramids that share corners with six equivalent Hf(1)CaBiAu3 trigonal bipyramids,  a cornercorner with one Au(1)Hf3Bi trigonal pyramid, corners with three equivalent Ca(1)HfBi3 trigonal pyramids, and edges with three equivalent Bi(1)Ca3HfAu trigonal bipyramids. All Hf(1)-Au(1) bond lengths are 3.02 Å. The Hf(1)-Bi(1) bond length is 1.99 Å. Au(1) is bonded to three equivalent Hf(1) and one Bi(1) atom to form distorted AuHf3Bi trigonal pyramids that share  a cornercorner with one Hf(1)CaBiAu3 trigonal bipyramid, corners with three equivalent Bi(1)Ca3HfAu trigonal bipyramids, corners with six equivalent Au(1)Hf3Bi trigonal pyramids, and edges with three equivalent Ca(1)HfBi3 trigonal pyramids. The Au(1)-Bi(1) bond length is 1.99 Å. Bi(1) is bonded to three equivalent Ca(1), one Hf(1), and one Au(1) atom to form distorted BiCa3HfAu trigonal bipyramids that share corners with six equivalent Bi(1)Ca3HfAu trigonal bipyramids,  a cornercorner with one Ca(1)HfBi3 trigonal pyramid, corners with three equivalent Au(1)Hf3Bi trigonal pyramids, and edges with three equivalent Hf(1)CaBiAu3 trigonal bipyramids.