The material described by Ca3Au14Bi crystallizes in the trigonal P3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 16-coordinate geometry to one Au(2), three equivalent Au(1), three equivalent Au(4), three equivalent Au(7), and six equivalent Au(5) atoms. In the second Ca site, Ca(2) is bonded in a 16-coordinate geometry to three equivalent Au(2), three equivalent Au(5), three equivalent Au(8), six equivalent Au(3), and one Bi(1) atom. In the third Ca site, Ca(3) is bonded in a 16-coordinate geometry to one Au(1), three equivalent Au(3), three equivalent Au(6), six equivalent Au(4), and three equivalent Bi(1) atoms. There are eight inequivalent Au sites. In the first Au site, Au(1) is bonded to one Ca(3), three equivalent Ca(1), three equivalent Au(5), three equivalent Au(7), and six equivalent Au(4) atoms to form distorted AuCa4Au12 tetrahedra that share corners with three equivalent Au(7)Ca3Au9 cuboctahedra, corners with three equivalent Au(3)Ca3Bi2Au7 cuboctahedra, faces with three equivalent Au(7)Ca3Au9 cuboctahedra, faces with three equivalent Au(6)Ca3Bi3Au6 cuboctahedra, faces with three equivalent Au(2)Ca4Au12 tetrahedra, and faces with six equivalent Au(1)Ca4Au12 tetrahedra. In the second Au site, Au(2) is bonded to one Ca(1), three equivalent Ca(2), three equivalent Au(3), three equivalent Au(8), and six equivalent Au(5) atoms to form distorted AuCa4Au12 tetrahedra that share corners with six equivalent Au(3)Ca3Bi2Au7 cuboctahedra,  a faceface with one Au(6)Ca3Bi3Au6 cuboctahedra, faces with three equivalent Au(7)Ca3Au9 cuboctahedra, faces with nine equivalent Au(3)Ca3Bi2Au7 cuboctahedra, faces with three equivalent Au(1)Ca4Au12 tetrahedra, and faces with six equivalent Au(2)Ca4Au12 tetrahedra. In the third Au site, Au(3) is bonded to one Ca(3), two equivalent Ca(2), one Au(2), one Au(6), one Au(8), four equivalent Au(3), and two equivalent Bi(1) atoms to form distorted AuCa3Bi2Au7 cuboctahedra that share corners with two equivalent Au(6)Ca3Bi3Au6 cuboctahedra, corners with four equivalent Au(3)Ca3Bi2Au7 cuboctahedra,  a cornercorner with one Au(1)Ca4Au12 tetrahedra, corners with two equivalent Au(2)Ca4Au12 tetrahedra, edges with two equivalent Au(3)Ca3Bi2Au7 cuboctahedra, faces with three equivalent Au(6)Ca3Bi3Au6 cuboctahedra, faces with eight equivalent Au(3)Ca3Bi2Au7 cuboctahedra, and faces with three equivalent Au(2)Ca4Au12 tetrahedra. In the fourth Au site, Au(4) is bonded in a 12-coordinate geometry to one Ca(1), two equivalent Ca(3), one Au(6), one Au(7), two equivalent Au(1), four equivalent Au(4), and one Bi(1) atom. In the fifth Au site, Au(5) is bonded in a 12-coordinate geometry to one Ca(2), two equivalent Ca(1), one Au(1), one Au(7), one Au(8), two equivalent Au(2), and four equivalent Au(5) atoms. In the sixth Au site, Au(6) is bonded to three equivalent Ca(3), three equivalent Au(3), three equivalent Au(4), and three equivalent Bi(1) atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with three equivalent Au(7)Ca3Au9 cuboctahedra, corners with six equivalent Au(3)Ca3Bi2Au7 cuboctahedra, edges with six equivalent Au(6)Ca3Bi3Au6 cuboctahedra, faces with nine equivalent Au(3)Ca3Bi2Au7 cuboctahedra,  a faceface with one Au(2)Ca4Au12 tetrahedra, and faces with three equivalent Au(1)Ca4Au12 tetrahedra. In the seventh Au site, Au(7) is bonded to three equivalent Ca(1), three equivalent Au(1), three equivalent Au(4), and three equivalent Au(5) atoms to form distorted AuCa3Au9 cuboctahedra that share corners with three equivalent Au(6)Ca3Bi3Au6 cuboctahedra, corners with three equivalent Au(1)Ca4Au12 tetrahedra, edges with six equivalent Au(7)Ca3Au9 cuboctahedra, faces with three equivalent Au(1)Ca4Au12 tetrahedra, and faces with three equivalent Au(2)Ca4Au12 tetrahedra. In the eighth Au site, Au(8) is bonded in a 12-coordinate geometry to three equivalent Ca(2), three equivalent Au(2), three equivalent Au(3), and three equivalent Au(5) atoms. Bi(1) is bonded in a 16-coordinate geometry to one Ca(2), three equivalent Ca(3), three equivalent Au(4), three equivalent Au(6), and six equivalent Au(3) atoms. is represented by the CIF file [CIF]
data_Ca3BiAu14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.533
_cell_length_c   13.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   365.397
_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  Ca0  1  0.333  0.667  0.667  1.0
  Ca  Ca1  1  0.000  0.000  0.992  1.0
  Ca  Ca2  1  0.667  0.333  0.344  1.0
  Bi  Bi3  1  0.000  0.000  0.245  1.0
  Au  Au4  1  0.667  0.333  0.589  1.0
  Au  Au5  1  0.333  0.667  0.913  1.0
  Au  Au6  1  0.499  0.501  0.120  1.0
  Au  Au7  1  0.167  0.833  0.464  1.0
  Au  Au8  1  0.833  0.167  0.791  1.0
  Au  Au9  1  0.499  0.999  0.120  1.0
  Au  Au10  1  0.167  0.334  0.464  1.0
  Au  Au11  1  0.833  0.666  0.791  1.0
  Au  Au12  1  0.333  0.667  0.294  1.0
  Au  Au13  1  0.000  0.000  0.627  1.0
  Au  Au14  1  0.667  0.333  0.955  1.0
  Au  Au15  1  0.001  0.501  0.120  1.0
  Au  Au16  1  0.666  0.833  0.464  1.0
  Au  Au17  1  0.334  0.167  0.791  1.0
[/CIF]
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The material described by Ca3Au14Bi crystallizes in the trigonal P3m1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 16-coordinate geometry to one Au(2), three equivalent Au(1), three equivalent Au(4), three equivalent Au(7), and six equivalent Au(5) atoms. In the second Ca site, Ca(2) is bonded in a 16-coordinate geometry to three equivalent Au(2), three equivalent Au(5), three equivalent Au(8), six equivalent Au(3), and one Bi(1) atom. In the third Ca site, Ca(3) is bonded in a 16-coordinate geometry to one Au(1), three equivalent Au(3), three equivalent Au(6), six equivalent Au(4), and three equivalent Bi(1) atoms. There are eight inequivalent Au sites. In the first Au site, Au(1) is bonded to one Ca(3), three equivalent Ca(1), three equivalent Au(5), three equivalent Au(7), and six equivalent Au(4) atoms to form distorted AuCa4Au12 tetrahedra that share corners with three equivalent Au(7)Ca3Au9 cuboctahedra, corners with three equivalent Au(3)Ca3Bi2Au7 cuboctahedra, faces with three equivalent Au(7)Ca3Au9 cuboctahedra, faces with three equivalent Au(6)Ca3Bi3Au6 cuboctahedra, faces with three equivalent Au(2)Ca4Au12 tetrahedra, and faces with six equivalent Au(1)Ca4Au12 tetrahedra. In the second Au site, Au(2) is bonded to one Ca(1), three equivalent Ca(2), three equivalent Au(3), three equivalent Au(8), and six equivalent Au(5) atoms to form distorted AuCa4Au12 tetrahedra that share corners with six equivalent Au(3)Ca3Bi2Au7 cuboctahedra,  a faceface with one Au(6)Ca3Bi3Au6 cuboctahedra, faces with three equivalent Au(7)Ca3Au9 cuboctahedra, faces with nine equivalent Au(3)Ca3Bi2Au7 cuboctahedra, faces with three equivalent Au(1)Ca4Au12 tetrahedra, and faces with six equivalent Au(2)Ca4Au12 tetrahedra. In the third Au site, Au(3) is bonded to one Ca(3), two equivalent Ca(2), one Au(2), one Au(6), one Au(8), four equivalent Au(3), and two equivalent Bi(1) atoms to form distorted AuCa3Bi2Au7 cuboctahedra that share corners with two equivalent Au(6)Ca3Bi3Au6 cuboctahedra, corners with four equivalent Au(3)Ca3Bi2Au7 cuboctahedra,  a cornercorner with one Au(1)Ca4Au12 tetrahedra, corners with two equivalent Au(2)Ca4Au12 tetrahedra, edges with two equivalent Au(3)Ca3Bi2Au7 cuboctahedra, faces with three equivalent Au(6)Ca3Bi3Au6 cuboctahedra, faces with eight equivalent Au(3)Ca3Bi2Au7 cuboctahedra, and faces with three equivalent Au(2)Ca4Au12 tetrahedra. In the fourth Au site, Au(4) is bonded in a 12-coordinate geometry to one Ca(1), two equivalent Ca(3), one Au(6), one Au(7), two equivalent Au(1), four equivalent Au(4), and one Bi(1) atom. In the fifth Au site, Au(5) is bonded in a 12-coordinate geometry to one Ca(2), two equivalent Ca(1), one Au(1), one Au(7), one Au(8), two equivalent Au(2), and four equivalent Au(5) atoms. In the sixth Au site, Au(6) is bonded to three equivalent Ca(3), three equivalent Au(3), three equivalent Au(4), and three equivalent Bi(1) atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with three equivalent Au(7)Ca3Au9 cuboctahedra, corners with six equivalent Au(3)Ca3Bi2Au7 cuboctahedra, edges with six equivalent Au(6)Ca3Bi3Au6 cuboctahedra, faces with nine equivalent Au(3)Ca3Bi2Au7 cuboctahedra,  a faceface with one Au(2)Ca4Au12 tetrahedra, and faces with three equivalent Au(1)Ca4Au12 tetrahedra. In the seventh Au site, Au(7) is bonded to three equivalent Ca(1), three equivalent Au(1), three equivalent Au(4), and three equivalent Au(5) atoms to form distorted AuCa3Au9 cuboctahedra that share corners with three equivalent Au(6)Ca3Bi3Au6 cuboctahedra, corners with three equivalent Au(1)Ca4Au12 tetrahedra, edges with six equivalent Au(7)Ca3Au9 cuboctahedra, faces with three equivalent Au(1)Ca4Au12 tetrahedra, and faces with three equivalent Au(2)Ca4Au12 tetrahedra. In the eighth Au site, Au(8) is bonded in a 12-coordinate geometry to three equivalent Ca(2), three equivalent Au(2), three equivalent Au(3), and three equivalent Au(5) atoms. Bi(1) is bonded in a 16-coordinate geometry to one Ca(2), three equivalent Ca(3), three equivalent Au(4), three equivalent Au(6), and six equivalent Au(3) atoms. is represented by the CIF file [CIF]
data_Ca3BiAu14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.533
_cell_length_b   5.533
_cell_length_c   13.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   365.397
_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  Ca0  1  0.333  0.667  0.667  1.0
  Ca  Ca1  1  0.000  0.000  0.992  1.0
  Ca  Ca2  1  0.667  0.333  0.344  1.0
  Bi  Bi3  1  0.000  0.000  0.245  1.0
  Au  Au4  1  0.667  0.333  0.589  1.0
  Au  Au5  1  0.333  0.667  0.913  1.0
  Au  Au6  1  0.499  0.501  0.120  1.0
  Au  Au7  1  0.167  0.833  0.464  1.0
  Au  Au8  1  0.833  0.167  0.791  1.0
  Au  Au9  1  0.499  0.999  0.120  1.0
  Au  Au10  1  0.167  0.334  0.464  1.0
  Au  Au11  1  0.833  0.666  0.791  1.0
  Au  Au12  1  0.333  0.667  0.294  1.0
  Au  Au13  1  0.000  0.000  0.627  1.0
  Au  Au14  1  0.667  0.333  0.955  1.0
  Au  Au15  1  0.001  0.501  0.120  1.0
  Au  Au16  1  0.666  0.833  0.464  1.0
  Au  Au17  1  0.334  0.167  0.791  1.0
[/CIF]
.