The crystal structure described by Ca4Zn43Al crystallizes in the orthorhombic C222 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 18-coordinate geometry to two equivalent Zn(1), two equivalent Zn(12), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(5), two equivalent Zn(6), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the second Ca site, Ca(2) is bonded in a 18-coordinate geometry to four equivalent Zn(1), four equivalent Zn(3), four equivalent Zn(5), four equivalent Zn(8), and two equivalent Al(1) atoms. In the third Ca site, Ca(3) is bonded in a 18-coordinate geometry to two equivalent Zn(11), four equivalent Zn(2), four equivalent Zn(4), four equivalent Zn(6), and four equivalent Zn(7) atoms. There are twelve inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(1), one Zn(10), one Zn(12), one Zn(2), one Zn(3), one Zn(9), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the second Zn site, Zn(2) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(1), one Zn(10), one Zn(12), one Zn(2), one Zn(4), one Zn(9), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the third Zn site, Zn(3) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(1), one Zn(12), two equivalent Zn(3), two equivalent Zn(9), and four equivalent Zn(5) atoms. In the fourth Zn site, Zn(4) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(12), one Zn(2), two equivalent Zn(10), two equivalent Zn(4), and four equivalent Zn(6) atoms. In the fifth Zn site, Zn(5) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(8), two equivalent Zn(5), two equivalent Zn(9), four equivalent Zn(3), and one Al(1) atom. In the sixth Zn site, Zn(6) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(11), one Zn(7), two equivalent Zn(10), two equivalent Zn(6), and four equivalent Zn(4) atoms. In the seventh Zn site, Zn(7) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(11), one Zn(6), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(10), and two equivalent Zn(2) atoms. In the eighth Zn site, Zn(8) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(5), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(9), and one Al(1) atom. In the ninth Zn site, Zn(9) is bonded in a distorted q6 geometry to one Zn(1), one Zn(12), one Zn(2), two equivalent Zn(3), two equivalent Zn(5), two equivalent Zn(8), and one Al(1) atom. In the tenth Zn site, Zn(10) is bonded in a distorted q6 geometry to one Zn(1), one Zn(11), one Zn(12), one Zn(2), two equivalent Zn(4), two equivalent Zn(6), and two equivalent Zn(7) atoms. In the eleventh Zn site, Zn(11) is bonded in a 14-coordinate geometry to two equivalent Ca(3), four equivalent Zn(10), four equivalent Zn(6), and four equivalent Zn(7) atoms. In the twelfth Zn site, Zn(12) is bonded in a 14-coordinate geometry to two equivalent Ca(1), two equivalent Zn(1), two equivalent Zn(10), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and two equivalent Zn(9) atoms. Al(1) is bonded in a 14-coordinate geometry to two equivalent Ca(2), four equivalent Zn(5), four equivalent Zn(8), and four equivalent Zn(9) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4AlZn43
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.295
_cell_length_b   8.295
_cell_length_c   15.116
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.107
_symmetry_Int_Tables_number   1
_cell_volume   783.711
_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  0.500  0.000  0.250  1.0
  Ca  Ca1  1  0.000  0.500  0.750  1.0
  Ca  Ca2  1  0.500  0.500  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.639  0.465  0.208  1.0
  Zn  Zn6  1  0.139  0.964  0.708  1.0
  Zn  Zn7  1  0.345  0.759  0.914  1.0
  Zn  Zn8  1  0.846  0.260  0.414  1.0
  Zn  Zn9  1  0.964  0.639  0.958  1.0
  Zn  Zn10  1  0.465  0.139  0.458  1.0
  Zn  Zn11  1  0.346  0.260  0.336  1.0
  Zn  Zn12  1  0.845  0.760  0.836  1.0
  Zn  Zn13  1  0.759  0.345  0.086  1.0
  Zn  Zn14  1  0.260  0.846  0.586  1.0
  Zn  Zn15  1  0.964  0.139  0.292  1.0
  Zn  Zn16  1  0.465  0.639  0.792  1.0
  Zn  Zn17  1  0.760  0.845  0.164  1.0
  Zn  Zn18  1  0.260  0.346  0.664  1.0
  Zn  Zn19  1  0.639  0.964  0.042  1.0
  Zn  Zn20  1  0.139  0.465  0.542  1.0
  Zn  Zn21  1  0.361  0.036  0.042  1.0
  Zn  Zn22  1  0.861  0.535  0.542  1.0
  Zn  Zn23  1  0.654  0.740  0.336  1.0
  Zn  Zn24  1  0.155  0.240  0.836  1.0
  Zn  Zn25  1  0.036  0.861  0.292  1.0
  Zn  Zn26  1  0.535  0.361  0.792  1.0
  Zn  Zn27  1  0.655  0.241  0.914  1.0
  Zn  Zn28  1  0.154  0.740  0.414  1.0
  Zn  Zn29  1  0.240  0.155  0.164  1.0
  Zn  Zn30  1  0.740  0.654  0.664  1.0
  Zn  Zn31  1  0.036  0.361  0.958  1.0
  Zn  Zn32  1  0.535  0.861  0.458  1.0
  Zn  Zn33  1  0.241  0.655  0.086  1.0
  Zn  Zn34  1  0.740  0.154  0.586  1.0
  Zn  Zn35  1  0.361  0.535  0.208  1.0
  Zn  Zn36  1  0.861  0.036  0.708  1.0
  Zn  Zn37  1  0.252  0.001  0.875  1.0
  Zn  Zn38  1  0.750  0.500  0.375  1.0
  Zn  Zn39  1  0.999  0.748  0.125  1.0
  Zn  Zn40  1  0.500  0.250  0.625  1.0
  Zn  Zn41  1  0.748  0.999  0.875  1.0
  Zn  Zn42  1  0.250  0.500  0.375  1.0
  Zn  Zn43  1  0.001  0.252  0.125  1.0
  Zn  Zn44  1  0.500  0.750  0.625  1.0
  Zn  Zn45  1  0.500  0.500  0.500  1.0
  Zn  Zn46  1  0.000  0.500  0.249  1.0
  Zn  Zn47  1  0.500  0.000  0.751  1.0
[/CIF]
.
The crystal structure described by Ca4Zn43Al crystallizes in the orthorhombic C222 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 18-coordinate geometry to two equivalent Zn(1), two equivalent Zn(12), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(5), two equivalent Zn(6), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the second Ca site, Ca(2) is bonded in a 18-coordinate geometry to four equivalent Zn(1), four equivalent Zn(3), four equivalent Zn(5), four equivalent Zn(8), and two equivalent Al(1) atoms. In the third Ca site, Ca(3) is bonded in a 18-coordinate geometry to two equivalent Zn(11), four equivalent Zn(2), four equivalent Zn(4), four equivalent Zn(6), and four equivalent Zn(7) atoms. There are twelve inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(1), one Zn(10), one Zn(12), one Zn(2), one Zn(3), one Zn(9), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the second Zn site, Zn(2) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(1), one Zn(10), one Zn(12), one Zn(2), one Zn(4), one Zn(9), two equivalent Zn(7), and two equivalent Zn(8) atoms. In the third Zn site, Zn(3) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(1), one Zn(12), two equivalent Zn(3), two equivalent Zn(9), and four equivalent Zn(5) atoms. In the fourth Zn site, Zn(4) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(12), one Zn(2), two equivalent Zn(10), two equivalent Zn(4), and four equivalent Zn(6) atoms. In the fifth Zn site, Zn(5) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(8), two equivalent Zn(5), two equivalent Zn(9), four equivalent Zn(3), and one Al(1) atom. In the sixth Zn site, Zn(6) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(11), one Zn(7), two equivalent Zn(10), two equivalent Zn(6), and four equivalent Zn(4) atoms. In the seventh Zn site, Zn(7) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(3), one Zn(11), one Zn(6), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(10), and two equivalent Zn(2) atoms. In the eighth Zn site, Zn(8) is bonded in a 12-coordinate geometry to one Ca(1), one Ca(2), one Zn(5), one Zn(7), one Zn(8), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(9), and one Al(1) atom. In the ninth Zn site, Zn(9) is bonded in a distorted q6 geometry to one Zn(1), one Zn(12), one Zn(2), two equivalent Zn(3), two equivalent Zn(5), two equivalent Zn(8), and one Al(1) atom. In the tenth Zn site, Zn(10) is bonded in a distorted q6 geometry to one Zn(1), one Zn(11), one Zn(12), one Zn(2), two equivalent Zn(4), two equivalent Zn(6), and two equivalent Zn(7) atoms. In the eleventh Zn site, Zn(11) is bonded in a 14-coordinate geometry to two equivalent Ca(3), four equivalent Zn(10), four equivalent Zn(6), and four equivalent Zn(7) atoms. In the twelfth Zn site, Zn(12) is bonded in a 14-coordinate geometry to two equivalent Ca(1), two equivalent Zn(1), two equivalent Zn(10), two equivalent Zn(2), two equivalent Zn(3), two equivalent Zn(4), and two equivalent Zn(9) atoms. Al(1) is bonded in a 14-coordinate geometry to two equivalent Ca(2), four equivalent Zn(5), four equivalent Zn(8), and four equivalent Zn(9) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4AlZn43
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.295
_cell_length_b   8.295
_cell_length_c   15.116
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.107
_symmetry_Int_Tables_number   1
_cell_volume   783.711
_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  0.500  0.000  0.250  1.0
  Ca  Ca1  1  0.000  0.500  0.750  1.0
  Ca  Ca2  1  0.500  0.500  0.000  1.0
  Ca  Ca3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.000  0.000  0.000  1.0
  Zn  Zn5  1  0.639  0.465  0.208  1.0
  Zn  Zn6  1  0.139  0.964  0.708  1.0
  Zn  Zn7  1  0.345  0.759  0.914  1.0
  Zn  Zn8  1  0.846  0.260  0.414  1.0
  Zn  Zn9  1  0.964  0.639  0.958  1.0
  Zn  Zn10  1  0.465  0.139  0.458  1.0
  Zn  Zn11  1  0.346  0.260  0.336  1.0
  Zn  Zn12  1  0.845  0.760  0.836  1.0
  Zn  Zn13  1  0.759  0.345  0.086  1.0
  Zn  Zn14  1  0.260  0.846  0.586  1.0
  Zn  Zn15  1  0.964  0.139  0.292  1.0
  Zn  Zn16  1  0.465  0.639  0.792  1.0
  Zn  Zn17  1  0.760  0.845  0.164  1.0
  Zn  Zn18  1  0.260  0.346  0.664  1.0
  Zn  Zn19  1  0.639  0.964  0.042  1.0
  Zn  Zn20  1  0.139  0.465  0.542  1.0
  Zn  Zn21  1  0.361  0.036  0.042  1.0
  Zn  Zn22  1  0.861  0.535  0.542  1.0
  Zn  Zn23  1  0.654  0.740  0.336  1.0
  Zn  Zn24  1  0.155  0.240  0.836  1.0
  Zn  Zn25  1  0.036  0.861  0.292  1.0
  Zn  Zn26  1  0.535  0.361  0.792  1.0
  Zn  Zn27  1  0.655  0.241  0.914  1.0
  Zn  Zn28  1  0.154  0.740  0.414  1.0
  Zn  Zn29  1  0.240  0.155  0.164  1.0
  Zn  Zn30  1  0.740  0.654  0.664  1.0
  Zn  Zn31  1  0.036  0.361  0.958  1.0
  Zn  Zn32  1  0.535  0.861  0.458  1.0
  Zn  Zn33  1  0.241  0.655  0.086  1.0
  Zn  Zn34  1  0.740  0.154  0.586  1.0
  Zn  Zn35  1  0.361  0.535  0.208  1.0
  Zn  Zn36  1  0.861  0.036  0.708  1.0
  Zn  Zn37  1  0.252  0.001  0.875  1.0
  Zn  Zn38  1  0.750  0.500  0.375  1.0
  Zn  Zn39  1  0.999  0.748  0.125  1.0
  Zn  Zn40  1  0.500  0.250  0.625  1.0
  Zn  Zn41  1  0.748  0.999  0.875  1.0
  Zn  Zn42  1  0.250  0.500  0.375  1.0
  Zn  Zn43  1  0.001  0.252  0.125  1.0
  Zn  Zn44  1  0.500  0.750  0.625  1.0
  Zn  Zn45  1  0.500  0.500  0.500  1.0
  Zn  Zn46  1  0.000  0.500  0.249  1.0
  Zn  Zn47  1  0.500  0.000  0.751  1.0
[/CIF]
.