The material described by Ce3Al crystallizes in the monoclinic P2_1/m space group. There are six inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 12-coordinate geometry to one Ce(3), one Ce(5), three equivalent Ce(2), three equivalent Ce(6), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Ce site, Ce(2) is bonded in a 12-coordinate geometry to one Ce(4), three equivalent Ce(1), four equivalent Ce(6), one Al(2), and three equivalent Al(1) atoms. In the third Ce site, Ce(3) is bonded in a 12-coordinate geometry to one Ce(1), three equivalent Ce(4), four equivalent Ce(5), one Al(1), and three equivalent Al(2) atoms. In the fourth Ce site, Ce(4) is bonded in a 6-coordinate geometry to one Ce(2), one Ce(6), three equivalent Ce(3), three equivalent Ce(5), two equivalent Al(1), and two equivalent Al(2) atoms. In the fifth Ce site, Ce(5) is bonded in a 12-coordinate geometry to one Ce(1), three equivalent Ce(4), four equivalent Ce(3), one Al(1), and three equivalent Al(2) atoms. In the sixth Ce site, Ce(6) is bonded in a 12-coordinate geometry to one Ce(4), three equivalent Ce(1), four equivalent Ce(2), one Al(2), and three equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Ce(3), one Ce(5), two equivalent Ce(1), two equivalent Ce(4), three equivalent Ce(2), and three equivalent Ce(6) atoms to form a mixture of distorted face and corner-sharing AlCe12 cuboctahedra. In the second Al site, Al(2) is bonded to one Ce(2), one Ce(6), two equivalent Ce(1), two equivalent Ce(4), three equivalent Ce(3), and three equivalent Ce(5) atoms to form a mixture of face and corner-sharing AlCe12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   6.679
_cell_length_c   11.857
_cell_angle_alpha   89.003
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.125
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.750  0.506  0.326  1.0
  Ce  Ce1  1  0.250  0.743  0.394  1.0
  Ce  Ce2  1  0.250  0.724  0.929  1.0
  Ce  Ce3  1  0.750  0.276  0.071  1.0
  Ce  Ce4  1  0.750  0.257  0.606  1.0
  Ce  Ce5  1  0.250  0.494  0.674  1.0
  Ce  Ce6  1  0.250  0.990  0.200  1.0
  Ce  Ce7  1  0.250  0.284  0.927  1.0
  Ce  Ce8  1  0.250  0.221  0.402  1.0
  Ce  Ce9  1  0.750  0.779  0.598  1.0
  Ce  Ce10  1  0.750  0.716  0.073  1.0
  Ce  Ce11  1  0.750  0.010  0.800  1.0
  Al  Al12  1  0.750  0.996  0.339  1.0
  Al  Al13  1  0.250  0.488  0.170  1.0
  Al  Al14  1  0.250  0.004  0.661  1.0
  Al  Al15  1  0.750  0.512  0.830  1.0
[/CIF]
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The material described by Ce3Al crystallizes in the monoclinic P2_1/m space group. There are six inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 12-coordinate geometry to one Ce(3), one Ce(5), three equivalent Ce(2), three equivalent Ce(6), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Ce site, Ce(2) is bonded in a 12-coordinate geometry to one Ce(4), three equivalent Ce(1), four equivalent Ce(6), one Al(2), and three equivalent Al(1) atoms. In the third Ce site, Ce(3) is bonded in a 12-coordinate geometry to one Ce(1), three equivalent Ce(4), four equivalent Ce(5), one Al(1), and three equivalent Al(2) atoms. In the fourth Ce site, Ce(4) is bonded in a 6-coordinate geometry to one Ce(2), one Ce(6), three equivalent Ce(3), three equivalent Ce(5), two equivalent Al(1), and two equivalent Al(2) atoms. In the fifth Ce site, Ce(5) is bonded in a 12-coordinate geometry to one Ce(1), three equivalent Ce(4), four equivalent Ce(3), one Al(1), and three equivalent Al(2) atoms. In the sixth Ce site, Ce(6) is bonded in a 12-coordinate geometry to one Ce(4), three equivalent Ce(1), four equivalent Ce(2), one Al(2), and three equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Ce(3), one Ce(5), two equivalent Ce(1), two equivalent Ce(4), three equivalent Ce(2), and three equivalent Ce(6) atoms to form a mixture of distorted face and corner-sharing AlCe12 cuboctahedra. In the second Al site, Al(2) is bonded to one Ce(2), one Ce(6), two equivalent Ce(1), two equivalent Ce(4), three equivalent Ce(3), and three equivalent Ce(5) atoms to form a mixture of face and corner-sharing AlCe12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ce3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.205
_cell_length_b   6.679
_cell_length_c   11.857
_cell_angle_alpha   89.003
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   412.125
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.750  0.506  0.326  1.0
  Ce  Ce1  1  0.250  0.743  0.394  1.0
  Ce  Ce2  1  0.250  0.724  0.929  1.0
  Ce  Ce3  1  0.750  0.276  0.071  1.0
  Ce  Ce4  1  0.750  0.257  0.606  1.0
  Ce  Ce5  1  0.250  0.494  0.674  1.0
  Ce  Ce6  1  0.250  0.990  0.200  1.0
  Ce  Ce7  1  0.250  0.284  0.927  1.0
  Ce  Ce8  1  0.250  0.221  0.402  1.0
  Ce  Ce9  1  0.750  0.779  0.598  1.0
  Ce  Ce10  1  0.750  0.716  0.073  1.0
  Ce  Ce11  1  0.750  0.010  0.800  1.0
  Al  Al12  1  0.750  0.996  0.339  1.0
  Al  Al13  1  0.250  0.488  0.170  1.0
  Al  Al14  1  0.250  0.004  0.661  1.0
  Al  Al15  1  0.750  0.512  0.830  1.0
[/CIF]
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