The crystal structure described by Ca2(Au3Zn)3 crystallizes in the orthorhombic C222 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. In the second Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. In the third Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. In the fourth Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. There are five inequivalent Au sites. In the first Au site, Au(1) is bonded in a 11-coordinate geometry to three Ca(1,1); two equivalent Au(1); two equivalent Au(3); two equivalent Au(4); and two equivalent Zn(2) atoms. In the second Au site, Au(2) is bonded in a 11-coordinate geometry to three Ca(1,1); two equivalent Au(2); two equivalent Au(3); two equivalent Zn(1); and two equivalent Zn(3) atoms. In the third Au site, Au(2) is bonded in a 11-coordinate geometry to three Ca(1,1); two equivalent Au(2); two equivalent Au(3); two equivalent Zn(1); and two equivalent Zn(3) atoms. In the fourth Au site, Au(3) is bonded in a 11-coordinate geometry to three Ca(1,1); one Au(1); one Au(2); one Au(4); two equivalent Au(3); one Zn(1); one Zn(2); and one Zn(3) atom. In the fifth Au site, Au(4) is bonded in a linear geometry to four equivalent Au(1), four equivalent Au(3), and two equivalent Zn(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to four Au(2,2); four equivalent Au(3); and two equivalent Zn(3) atoms. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to two equivalent Au(4), four equivalent Au(1), and four equivalent Au(3) atoms. In the third Zn site, Zn(3) is bonded in a 10-coordinate geometry to four Au(2,2); four equivalent Au(3); and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_Ca2(ZnAu3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   5.638
_cell_length_c   9.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   123.903
_symmetry_Int_Tables_number   1
_cell_volume   260.854
_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  0.500  0.756  1.0
  Ca  Ca1  1  0.500  0.000  0.244  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  Zn  Zn4  1  0.500  0.500  0.500  1.0
  Au  Au5  1  0.000  0.500  0.058  1.0
  Au  Au6  1  0.500  0.000  0.544  1.0
  Au  Au7  1  0.500  0.000  0.942  1.0
  Au  Au8  1  0.000  0.500  0.456  1.0
  Au  Au9  1  0.703  0.802  0.741  1.0
  Au  Au10  1  0.198  0.297  0.259  1.0
  Au  Au11  1  0.802  0.703  0.259  1.0
  Au  Au12  1  0.297  0.198  0.741  1.0
  Au  Au13  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ca2(Au3Zn)3 crystallizes in the orthorhombic C222 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. In the second Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. In the third Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. In the fourth Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Au(1); three Au(2,2); and six equivalent Au(3) atoms. There are five inequivalent Au sites. In the first Au site, Au(1) is bonded in a 11-coordinate geometry to three Ca(1,1); two equivalent Au(1); two equivalent Au(3); two equivalent Au(4); and two equivalent Zn(2) atoms. In the second Au site, Au(2) is bonded in a 11-coordinate geometry to three Ca(1,1); two equivalent Au(2); two equivalent Au(3); two equivalent Zn(1); and two equivalent Zn(3) atoms. In the third Au site, Au(2) is bonded in a 11-coordinate geometry to three Ca(1,1); two equivalent Au(2); two equivalent Au(3); two equivalent Zn(1); and two equivalent Zn(3) atoms. In the fourth Au site, Au(3) is bonded in a 11-coordinate geometry to three Ca(1,1); one Au(1); one Au(2); one Au(4); two equivalent Au(3); one Zn(1); one Zn(2); and one Zn(3) atom. In the fifth Au site, Au(4) is bonded in a linear geometry to four equivalent Au(1), four equivalent Au(3), and two equivalent Zn(2) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to four Au(2,2); four equivalent Au(3); and two equivalent Zn(3) atoms. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to two equivalent Au(4), four equivalent Au(1), and four equivalent Au(3) atoms. In the third Zn site, Zn(3) is bonded in a 10-coordinate geometry to four Au(2,2); four equivalent Au(3); and two equivalent Zn(1) atoms. is represented by the CIF file [CIF]
data_Ca2(ZnAu3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   5.638
_cell_length_c   9.886
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   123.903
_symmetry_Int_Tables_number   1
_cell_volume   260.854
_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  0.500  0.756  1.0
  Ca  Ca1  1  0.500  0.000  0.244  1.0
  Zn  Zn2  1  0.000  0.000  0.500  1.0
  Zn  Zn3  1  0.000  0.000  0.000  1.0
  Zn  Zn4  1  0.500  0.500  0.500  1.0
  Au  Au5  1  0.000  0.500  0.058  1.0
  Au  Au6  1  0.500  0.000  0.544  1.0
  Au  Au7  1  0.500  0.000  0.942  1.0
  Au  Au8  1  0.000  0.500  0.456  1.0
  Au  Au9  1  0.703  0.802  0.741  1.0
  Au  Au10  1  0.198  0.297  0.259  1.0
  Au  Au11  1  0.802  0.703  0.259  1.0
  Au  Au12  1  0.297  0.198  0.741  1.0
  Au  Au13  1  0.500  0.500  0.000  1.0
[/CIF]
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