The structure described by Pr2CuAl7 crystallizes in the tetragonal P4mm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Al(1), four equivalent Al(2), and four equivalent Al(5) atoms. In the second Pr site, Pr(2) is bonded in a 16-coordinate geometry to four equivalent Al(1), four equivalent Al(2), four equivalent Al(3), and four equivalent Al(4) atoms. Cu(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one Al(5), and four equivalent Al(1) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Cu(1), and two equivalent Al(4) atoms. In the second Al site, Al(2) is bonded to two equivalent Pr(1), two equivalent Pr(2), two equivalent Al(3), two equivalent Al(5), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing AlPr4Al8 cuboctahedra. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to four equivalent Pr(2), one Al(4), and four equivalent Al(2) atoms. In the fourth Al site, Al(4) is bonded in a 9-coordinate geometry to four equivalent Pr(2), one Al(3), and four equivalent Al(1) atoms. In the fifth Al site, Al(5) is bonded in a distorted single-bond geometry to four equivalent Pr(1), one Cu(1), and four equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Pr2Al7Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.275
_cell_length_b   4.275
_cell_length_c   11.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.217
_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
  Pr  Pr0  1  0.000  0.000  0.998  1.0
  Pr  Pr1  1  0.500  0.500  0.498  1.0
  Al  Al2  1  0.000  0.500  0.238  1.0
  Al  Al3  1  0.500  0.000  0.754  1.0
  Al  Al4  1  0.500  0.000  0.238  1.0
  Al  Al5  1  0.000  0.500  0.754  1.0
  Al  Al6  1  0.000  0.000  0.614  1.0
  Al  Al7  1  0.000  0.000  0.383  1.0
  Al  Al8  1  0.500  0.500  0.902  1.0
  Cu  Cu9  1  0.500  0.500  0.121  1.0
[/CIF]
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The structure described by Pr2CuAl7 crystallizes in the tetragonal P4mm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Al(1), four equivalent Al(2), and four equivalent Al(5) atoms. In the second Pr site, Pr(2) is bonded in a 16-coordinate geometry to four equivalent Al(1), four equivalent Al(2), four equivalent Al(3), and four equivalent Al(4) atoms. Cu(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1), one Al(5), and four equivalent Al(1) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Pr(1), two equivalent Pr(2), two equivalent Cu(1), and two equivalent Al(4) atoms. In the second Al site, Al(2) is bonded to two equivalent Pr(1), two equivalent Pr(2), two equivalent Al(3), two equivalent Al(5), and four equivalent Al(2) atoms to form a mixture of distorted corner and face-sharing AlPr4Al8 cuboctahedra. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to four equivalent Pr(2), one Al(4), and four equivalent Al(2) atoms. In the fourth Al site, Al(4) is bonded in a 9-coordinate geometry to four equivalent Pr(2), one Al(3), and four equivalent Al(1) atoms. In the fifth Al site, Al(5) is bonded in a distorted single-bond geometry to four equivalent Pr(1), one Cu(1), and four equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_Pr2Al7Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.275
_cell_length_b   4.275
_cell_length_c   11.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   201.217
_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
  Pr  Pr0  1  0.000  0.000  0.998  1.0
  Pr  Pr1  1  0.500  0.500  0.498  1.0
  Al  Al2  1  0.000  0.500  0.238  1.0
  Al  Al3  1  0.500  0.000  0.754  1.0
  Al  Al4  1  0.500  0.000  0.238  1.0
  Al  Al5  1  0.000  0.500  0.754  1.0
  Al  Al6  1  0.000  0.000  0.614  1.0
  Al  Al7  1  0.000  0.000  0.383  1.0
  Al  Al8  1  0.500  0.500  0.902  1.0
  Cu  Cu9  1  0.500  0.500  0.121  1.0
[/CIF]
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