The material described by Ca3Au7Ge4 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to two equivalent Au(1), two equivalent Au(3), two equivalent Au(4), three equivalent Au(2), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Au(2), four equivalent Au(4), and two equivalent Ge(2) atoms. There are four inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Au(2), two equivalent Au(3), one Ge(1), and two equivalent Ge(2) atoms. In the second Au site, Au(2) is bonded in a 10-coordinate geometry to one Ca(2), three equivalent Ca(1), one Au(3), one Au(4), two equivalent Au(1), and two equivalent Ge(1) atoms. In the third Au site, Au(3) is bonded to four equivalent Ca(1), two equivalent Au(2), four equivalent Au(1), and two equivalent Ge(2) atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. In the fourth Au site, Au(4) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Au(2), one Ge(1), and two equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Au(1), one Au(4), two equivalent Au(2), and one Ge(2) atom. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), one Au(3), two equivalent Au(1), two equivalent Au(4), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Ge4Au7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.523
_cell_length_b   9.709
_cell_length_c   13.300
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.049
_cell_formula_units_Z   2
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  0.001  0.189  1.0
  Ca  Ca1  1  0.000  0.999  0.811  1.0
  Ca  Ca2  1  0.500  0.499  0.689  1.0
  Ca  Ca3  1  0.500  0.501  0.311  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ge  Ge6  1  0.000  0.352  0.183  1.0
  Ge  Ge7  1  0.000  0.648  0.817  1.0
  Ge  Ge8  1  0.500  0.148  0.683  1.0
  Ge  Ge9  1  0.500  0.852  0.317  1.0
  Ge  Ge10  1  0.000  0.276  0.375  1.0
  Ge  Ge11  1  0.000  0.724  0.625  1.0
  Ge  Ge12  1  0.500  0.224  0.875  1.0
  Ge  Ge13  1  0.500  0.776  0.125  1.0
  Au  Au14  1  0.000  0.198  0.003  1.0
  Au  Au15  1  0.000  0.802  0.997  1.0
  Au  Au16  1  0.500  0.302  0.503  1.0
  Au  Au17  1  0.500  0.698  0.497  1.0
  Au  Au18  1  0.000  0.260  0.639  1.0
  Au  Au19  1  0.000  0.740  0.361  1.0
  Au  Au20  1  0.500  0.240  0.139  1.0
  Au  Au21  1  0.500  0.760  0.861  1.0
  Au  Au22  1  0.500  0.000  0.000  1.0
  Au  Au23  1  0.000  0.500  0.500  1.0
  Au  Au24  1  0.000  0.613  0.158  1.0
  Au  Au25  1  0.000  0.387  0.842  1.0
  Au  Au26  1  0.500  0.887  0.658  1.0
  Au  Au27  1  0.500  0.113  0.342  1.0
[/CIF]
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The material described by Ca3Au7Ge4 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 14-coordinate geometry to two equivalent Au(1), two equivalent Au(3), two equivalent Au(4), three equivalent Au(2), two equivalent Ge(2), and three equivalent Ge(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent Au(2), four equivalent Au(4), and two equivalent Ge(2) atoms. There are four inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), two equivalent Au(2), two equivalent Au(3), one Ge(1), and two equivalent Ge(2) atoms. In the second Au site, Au(2) is bonded in a 10-coordinate geometry to one Ca(2), three equivalent Ca(1), one Au(3), one Au(4), two equivalent Au(1), and two equivalent Ge(1) atoms. In the third Au site, Au(3) is bonded to four equivalent Ca(1), two equivalent Au(2), four equivalent Au(1), and two equivalent Ge(2) atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. In the fourth Au site, Au(4) is bonded in a 7-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Au(2), one Ge(1), and two equivalent Ge(2) atoms. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to three equivalent Ca(1), one Au(1), one Au(4), two equivalent Au(2), and one Ge(2) atom. In the second Ge site, Ge(2) is bonded in a 9-coordinate geometry to one Ca(2), two equivalent Ca(1), one Au(3), two equivalent Au(1), two equivalent Au(4), and one Ge(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Ge4Au7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.523
_cell_length_b   9.709
_cell_length_c   13.300
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.049
_cell_formula_units_Z   2
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  0.001  0.189  1.0
  Ca  Ca1  1  0.000  0.999  0.811  1.0
  Ca  Ca2  1  0.500  0.499  0.689  1.0
  Ca  Ca3  1  0.500  0.501  0.311  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ge  Ge6  1  0.000  0.352  0.183  1.0
  Ge  Ge7  1  0.000  0.648  0.817  1.0
  Ge  Ge8  1  0.500  0.148  0.683  1.0
  Ge  Ge9  1  0.500  0.852  0.317  1.0
  Ge  Ge10  1  0.000  0.276  0.375  1.0
  Ge  Ge11  1  0.000  0.724  0.625  1.0
  Ge  Ge12  1  0.500  0.224  0.875  1.0
  Ge  Ge13  1  0.500  0.776  0.125  1.0
  Au  Au14  1  0.000  0.198  0.003  1.0
  Au  Au15  1  0.000  0.802  0.997  1.0
  Au  Au16  1  0.500  0.302  0.503  1.0
  Au  Au17  1  0.500  0.698  0.497  1.0
  Au  Au18  1  0.000  0.260  0.639  1.0
  Au  Au19  1  0.000  0.740  0.361  1.0
  Au  Au20  1  0.500  0.240  0.139  1.0
  Au  Au21  1  0.500  0.760  0.861  1.0
  Au  Au22  1  0.500  0.000  0.000  1.0
  Au  Au23  1  0.000  0.500  0.500  1.0
  Au  Au24  1  0.000  0.613  0.158  1.0
  Au  Au25  1  0.000  0.387  0.842  1.0
  Au  Au26  1  0.500  0.887  0.658  1.0
  Au  Au27  1  0.500  0.113  0.342  1.0
[/CIF]
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