The material described by CaAu5 crystallizes in the cubic F-43m space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Au(2) and twelve equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Ca(1), three equivalent Au(2), and six equivalent Au(1) atoms to form distorted AuCa3Au9 cuboctahedra that share corners with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, corners with three equivalent Au(2)Ca4Au12 tetrahedra, edges with six equivalent Au(1)Ca3Au9 cuboctahedra, faces with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, and faces with seven equivalent Au(2)Ca4Au12 tetrahedra. In the second Au site, Au(2) is bonded to four equivalent Ca(1) and twelve equivalent Au(1) atoms to form distorted AuCa4Au12 tetrahedra that share corners with twelve equivalent Au(1)Ca3Au9 cuboctahedra, faces with twenty-eight equivalent Au(1)Ca3Au9 cuboctahedra, and faces with twelve equivalent Au(2)Ca4Au12 tetrahedra. is represented by the CIF card [CIF]
data_CaAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.515
_cell_length_c   5.515
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   118.624
_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  0.000  0.000  0.000  1.0
  Au  Au1  1  0.625  0.625  0.126  1.0
  Au  Au2  1  0.126  0.625  0.625  1.0
  Au  Au3  1  0.250  0.250  0.250  1.0
  Au  Au4  1  0.625  0.126  0.625  1.0
  Au  Au5  1  0.625  0.625  0.625  1.0
[/CIF]
.
The material described by CaAu5 crystallizes in the cubic F-43m space group. Ca(1) is bonded in a 16-coordinate geometry to four equivalent Au(2) and twelve equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to three equivalent Ca(1), three equivalent Au(2), and six equivalent Au(1) atoms to form distorted AuCa3Au9 cuboctahedra that share corners with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, corners with three equivalent Au(2)Ca4Au12 tetrahedra, edges with six equivalent Au(1)Ca3Au9 cuboctahedra, faces with eighteen equivalent Au(1)Ca3Au9 cuboctahedra, and faces with seven equivalent Au(2)Ca4Au12 tetrahedra. In the second Au site, Au(2) is bonded to four equivalent Ca(1) and twelve equivalent Au(1) atoms to form distorted AuCa4Au12 tetrahedra that share corners with twelve equivalent Au(1)Ca3Au9 cuboctahedra, faces with twenty-eight equivalent Au(1)Ca3Au9 cuboctahedra, and faces with twelve equivalent Au(2)Ca4Au12 tetrahedra. is represented by the CIF card [CIF]
data_CaAu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.515
_cell_length_b   5.515
_cell_length_c   5.515
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   118.624
_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  0.000  0.000  0.000  1.0
  Au  Au1  1  0.625  0.625  0.126  1.0
  Au  Au2  1  0.126  0.625  0.625  1.0
  Au  Au3  1  0.250  0.250  0.250  1.0
  Au  Au4  1  0.625  0.126  0.625  1.0
  Au  Au5  1  0.625  0.625  0.625  1.0
[/CIF]
.