The material described by CeNiAl crystallizes in the hexagonal P-62m space group. Ce(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent Al(1) atoms. Al(1) is bonded to six equivalent Ce(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of distorted edge, face, and corner-sharing AlCe6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   6.866
_cell_length_c   4.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.096
_cell_formula_units_Z   3
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  0.000  0.575  0.500  1.0
  Ce  Ce1  1  0.575  0.000  0.500  1.0
  Ce  Ce2  1  0.425  0.425  0.500  1.0
  Al  Al3  1  0.230  0.000  0.000  1.0
  Al  Al4  1  0.770  0.770  0.000  1.0
  Al  Al5  1  0.000  0.230  0.000  1.0
  Ni  Ni6  1  0.333  0.667  0.000  1.0
  Ni  Ni7  1  0.667  0.333  0.000  1.0
  Ni  Ni8  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by CeNiAl crystallizes in the hexagonal P-62m space group. Ce(1) is bonded in a 11-coordinate geometry to one Ni(2), four equivalent Ni(1), and six equivalent Al(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent Al(1) atoms. Al(1) is bonded to six equivalent Ce(1), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Al(1) atoms to form a mixture of distorted edge, face, and corner-sharing AlCe6Al2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeAlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.866
_cell_length_b   6.866
_cell_length_c   4.020
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.096
_cell_formula_units_Z   3
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  0.000  0.575  0.500  1.0
  Ce  Ce1  1  0.575  0.000  0.500  1.0
  Ce  Ce2  1  0.425  0.425  0.500  1.0
  Al  Al3  1  0.230  0.000  0.000  1.0
  Al  Al4  1  0.770  0.770  0.000  1.0
  Al  Al5  1  0.000  0.230  0.000  1.0
  Ni  Ni6  1  0.333  0.667  0.000  1.0
  Ni  Ni7  1  0.667  0.333  0.000  1.0
  Ni  Ni8  1  0.000  0.000  0.500  1.0
[/CIF]
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