data_Ca2BiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiAu
_chemical_formula_sum   'Ca2 Bi1 Au1'
_cell_volume   111.65
_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
  Ca  Ca3  1  0.91  0.91  0.91  1.0
  Bi  Bi1  1  0.73  0.73  0.73  1.0
  Au  Au0  1  0.82  0.82  0.82  1.0

data_Ca2BiAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   13.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2BiAu
_chemical_formula_sum   'Ca6 Bi3 Au3'
_cell_volume   334.95
_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
  Ca  Ca1  3  0.0  0.0  0.09  1.0
  Bi  Bi2  3  0.0  0.0  0.27  1.0
  Au  Au3  3  0.0  0.0  0.18  1.0

Ca Ca Bi Au
Ca2AuBi crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Ca(2) and three equivalent Bi(1) atoms to form distorted corner-sharing CaCaBi3 tetrahedra. The Ca(1)-Ca(2) bond length is 1.18 Å. All Ca(1)-Bi(1) bond lengths are 3.24 Å. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1) and one Au(1) atom. The Ca(2)-Au(1) bond length is 1.18 Å. Au(1) is bonded in a linear geometry to one Ca(2) and one Bi(1) atom. The Au(1)-Bi(1) bond length is 1.18 Å. Bi(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one Au(1) atom.