The material structure described by Ca20(CdGa3)3 crystallizes in the tetragonal P422 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Cd(2), one Ga(2), and three equivalent Ga(1) atoms to form distorted CaCdGa4 trigonal bipyramids that share corners with four equivalent Ca(2)Cd2Ga3 trigonal bipyramids, corners with eight equivalent Ca(1)CdGa4 trigonal bipyramids,  an edgeedge with one Ca(2)Cd2Ga3 trigonal bipyramid, edges with six equivalent Ca(1)CdGa4 trigonal bipyramids, and  a faceface with one Ca(2)Cd2Ga3 trigonal bipyramid. In the second Ca site, Ca(2) is bonded to one Cd(1), one Cd(3), and three equivalent Ga(1) atoms to form distorted CaCd2Ga3 trigonal bipyramids that share corners with four equivalent Ca(1)CdGa4 trigonal bipyramids, corners with eight equivalent Ca(2)Cd2Ga3 trigonal bipyramids,  an edgeedge with one Ca(1)CdGa4 trigonal bipyramid, edges with six equivalent Ca(2)Cd2Ga3 trigonal bipyramids, and  a faceface with one Ca(1)CdGa4 trigonal bipyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one Cd(1), one Cd(2), and four equivalent Ga(1) atoms. In the fourth Ca site, Ca(4) is bonded in a distorted rectangular see-saw-like geometry to one Cd(3) and four equivalent Ga(1) atoms. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 10-coordinate geometry to two equivalent Ca(3) and eight equivalent Ca(2) atoms. In the second Cd site, Cd(2) is bonded in a 10-coordinate geometry to two equivalent Ca(3) and eight equivalent Ca(1) atoms. In the third Cd site, Cd(3) is bonded in a 10-coordinate geometry to two equivalent Ca(4) and eight equivalent Ca(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Ca(3), one Ca(4), three equivalent Ca(1), three equivalent Ca(2), and one Ga(1) atom. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to eight equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca20(CdGa3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.042
_cell_length_b   8.042
_cell_length_c   14.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   964.837
_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  0.682  0.168  0.108  1.0
  Ca  Ca1  1  0.175  0.674  0.611  1.0
  Ca  Ca2  1  0.318  0.832  0.108  1.0
  Ca  Ca3  1  0.825  0.326  0.611  1.0
  Ca  Ca4  1  0.832  0.682  0.108  1.0
  Ca  Ca5  1  0.326  0.175  0.611  1.0
  Ca  Ca6  1  0.168  0.318  0.108  1.0
  Ca  Ca7  1  0.674  0.825  0.611  1.0
  Ca  Ca8  1  0.832  0.318  0.892  1.0
  Ca  Ca9  1  0.326  0.825  0.389  1.0
  Ca  Ca10  1  0.168  0.682  0.892  1.0
  Ca  Ca11  1  0.674  0.174  0.389  1.0
  Ca  Ca12  1  0.682  0.832  0.892  1.0
  Ca  Ca13  1  0.175  0.326  0.389  1.0
  Ca  Ca14  1  0.318  0.168  0.892  1.0
  Ca  Ca15  1  0.825  0.674  0.389  1.0
  Ca  Ca16  1  0.500  0.500  0.755  1.0
  Ca  Ca17  1  1.000  0.000  0.248  1.0
  Ca  Ca18  1  1.000  0.000  0.752  1.0
  Ca  Ca19  1  0.500  0.500  0.245  1.0
  Cd  Cd20  1  0.500  0.500  0.500  1.0
  Cd  Cd21  1  0.500  0.500  0.000  1.0
  Cd  Cd22  1  1.000  0.000  0.500  1.0
  Ga  Ga23  1  0.611  0.112  0.751  1.0
  Ga  Ga24  1  0.112  0.611  0.249  1.0
  Ga  Ga25  1  0.888  0.389  0.249  1.0
  Ga  Ga26  1  0.389  0.888  0.751  1.0
  Ga  Ga27  1  0.888  0.611  0.751  1.0
  Ga  Ga28  1  0.389  0.112  0.249  1.0
  Ga  Ga29  1  0.112  0.389  0.751  1.0
  Ga  Ga30  1  0.611  0.888  0.249  1.0
  Ga  Ga31  1  1.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ca20(CdGa3)3 crystallizes in the tetragonal P422 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Cd(2), one Ga(2), and three equivalent Ga(1) atoms to form distorted CaCdGa4 trigonal bipyramids that share corners with four equivalent Ca(2)Cd2Ga3 trigonal bipyramids, corners with eight equivalent Ca(1)CdGa4 trigonal bipyramids,  an edgeedge with one Ca(2)Cd2Ga3 trigonal bipyramid, edges with six equivalent Ca(1)CdGa4 trigonal bipyramids, and  a faceface with one Ca(2)Cd2Ga3 trigonal bipyramid. In the second Ca site, Ca(2) is bonded to one Cd(1), one Cd(3), and three equivalent Ga(1) atoms to form distorted CaCd2Ga3 trigonal bipyramids that share corners with four equivalent Ca(1)CdGa4 trigonal bipyramids, corners with eight equivalent Ca(2)Cd2Ga3 trigonal bipyramids,  an edgeedge with one Ca(1)CdGa4 trigonal bipyramid, edges with six equivalent Ca(2)Cd2Ga3 trigonal bipyramids, and  a faceface with one Ca(1)CdGa4 trigonal bipyramid. In the third Ca site, Ca(3) is bonded in a 4-coordinate geometry to one Cd(1), one Cd(2), and four equivalent Ga(1) atoms. In the fourth Ca site, Ca(4) is bonded in a distorted rectangular see-saw-like geometry to one Cd(3) and four equivalent Ga(1) atoms. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 10-coordinate geometry to two equivalent Ca(3) and eight equivalent Ca(2) atoms. In the second Cd site, Cd(2) is bonded in a 10-coordinate geometry to two equivalent Ca(3) and eight equivalent Ca(1) atoms. In the third Cd site, Cd(3) is bonded in a 10-coordinate geometry to two equivalent Ca(4) and eight equivalent Ca(2) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to one Ca(3), one Ca(4), three equivalent Ca(1), three equivalent Ca(2), and one Ga(1) atom. In the second Ga site, Ga(2) is bonded in a 8-coordinate geometry to eight equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca20(CdGa3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.042
_cell_length_b   8.042
_cell_length_c   14.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   964.837
_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  0.682  0.168  0.108  1.0
  Ca  Ca1  1  0.175  0.674  0.611  1.0
  Ca  Ca2  1  0.318  0.832  0.108  1.0
  Ca  Ca3  1  0.825  0.326  0.611  1.0
  Ca  Ca4  1  0.832  0.682  0.108  1.0
  Ca  Ca5  1  0.326  0.175  0.611  1.0
  Ca  Ca6  1  0.168  0.318  0.108  1.0
  Ca  Ca7  1  0.674  0.825  0.611  1.0
  Ca  Ca8  1  0.832  0.318  0.892  1.0
  Ca  Ca9  1  0.326  0.825  0.389  1.0
  Ca  Ca10  1  0.168  0.682  0.892  1.0
  Ca  Ca11  1  0.674  0.174  0.389  1.0
  Ca  Ca12  1  0.682  0.832  0.892  1.0
  Ca  Ca13  1  0.175  0.326  0.389  1.0
  Ca  Ca14  1  0.318  0.168  0.892  1.0
  Ca  Ca15  1  0.825  0.674  0.389  1.0
  Ca  Ca16  1  0.500  0.500  0.755  1.0
  Ca  Ca17  1  1.000  0.000  0.248  1.0
  Ca  Ca18  1  1.000  0.000  0.752  1.0
  Ca  Ca19  1  0.500  0.500  0.245  1.0
  Cd  Cd20  1  0.500  0.500  0.500  1.0
  Cd  Cd21  1  0.500  0.500  0.000  1.0
  Cd  Cd22  1  1.000  0.000  0.500  1.0
  Ga  Ga23  1  0.611  0.112  0.751  1.0
  Ga  Ga24  1  0.112  0.611  0.249  1.0
  Ga  Ga25  1  0.888  0.389  0.249  1.0
  Ga  Ga26  1  0.389  0.888  0.751  1.0
  Ga  Ga27  1  0.888  0.611  0.751  1.0
  Ga  Ga28  1  0.389  0.112  0.249  1.0
  Ga  Ga29  1  0.112  0.389  0.751  1.0
  Ga  Ga30  1  0.611  0.888  0.249  1.0
  Ga  Ga31  1  1.000  0.000  0.000  1.0
[/CIF]
.