The material described by Ce2RuAl crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a single-bond geometry to one Ru(1), one Al(2), and four equivalent Al(1) atoms. In the second Ce site, Ce(2) is bonded in a 2-coordinate geometry to two equivalent Ru(1), two equivalent Al(1), and two equivalent Al(2) atoms. Ru(1) is bonded in a 6-coordinate geometry to one Ce(1), two equivalent Ce(2), one Al(2), and two equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 12-coordinate geometry to three equivalent Ce(2), six equivalent Ce(1), and three equivalent Ru(1) atoms. In the second Al site, Al(2) is bonded to three equivalent Ce(1), six equivalent Ce(2), and three equivalent Ru(1) atoms to form distorted face-sharing AlCe9Ru3 cuboctahedra. is represented by the CIF card [CIF]
data_Ce2AlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   9.856
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   521.334
_cell_formula_units_Z   6
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  0.578  0.498  1.0
  Ce  Ce1  1  0.578  0.000  0.498  1.0
  Ce  Ce2  1  0.422  0.422  0.498  1.0
  Ce  Ce3  1  0.000  0.422  0.998  1.0
  Ce  Ce4  1  0.422  0.000  0.998  1.0
  Ce  Ce5  1  0.578  0.578  0.998  1.0
  Ce  Ce6  1  0.000  0.745  0.180  1.0
  Ce  Ce7  1  0.745  0.000  0.180  1.0
  Ce  Ce8  1  0.255  0.255  0.180  1.0
  Ce  Ce9  1  0.000  0.255  0.680  1.0
  Ce  Ce10  1  0.255  0.000  0.680  1.0
  Ce  Ce11  1  0.745  0.745  0.680  1.0
  Al  Al12  1  0.667  0.333  0.264  1.0
  Al  Al13  1  0.333  0.667  0.264  1.0
  Al  Al14  1  0.333  0.667  0.764  1.0
  Al  Al15  1  0.667  0.333  0.764  1.0
  Al  Al16  1  0.000  0.000  0.427  1.0
  Al  Al17  1  0.000  0.000  0.927  1.0
  Ru  Ru18  1  0.000  0.345  0.342  1.0
  Ru  Ru19  1  0.345  0.000  0.342  1.0
  Ru  Ru20  1  0.655  0.655  0.342  1.0
  Ru  Ru21  1  0.000  0.655  0.842  1.0
  Ru  Ru22  1  0.655  0.000  0.842  1.0
  Ru  Ru23  1  0.345  0.345  0.842  1.0
[/CIF]
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The material described by Ce2RuAl crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a single-bond geometry to one Ru(1), one Al(2), and four equivalent Al(1) atoms. In the second Ce site, Ce(2) is bonded in a 2-coordinate geometry to two equivalent Ru(1), two equivalent Al(1), and two equivalent Al(2) atoms. Ru(1) is bonded in a 6-coordinate geometry to one Ce(1), two equivalent Ce(2), one Al(2), and two equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 12-coordinate geometry to three equivalent Ce(2), six equivalent Ce(1), and three equivalent Ru(1) atoms. In the second Al site, Al(2) is bonded to three equivalent Ce(1), six equivalent Ce(2), and three equivalent Ru(1) atoms to form distorted face-sharing AlCe9Ru3 cuboctahedra. is represented by the CIF card [CIF]
data_Ce2AlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   9.856
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   521.334
_cell_formula_units_Z   6
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  0.578  0.498  1.0
  Ce  Ce1  1  0.578  0.000  0.498  1.0
  Ce  Ce2  1  0.422  0.422  0.498  1.0
  Ce  Ce3  1  0.000  0.422  0.998  1.0
  Ce  Ce4  1  0.422  0.000  0.998  1.0
  Ce  Ce5  1  0.578  0.578  0.998  1.0
  Ce  Ce6  1  0.000  0.745  0.180  1.0
  Ce  Ce7  1  0.745  0.000  0.180  1.0
  Ce  Ce8  1  0.255  0.255  0.180  1.0
  Ce  Ce9  1  0.000  0.255  0.680  1.0
  Ce  Ce10  1  0.255  0.000  0.680  1.0
  Ce  Ce11  1  0.745  0.745  0.680  1.0
  Al  Al12  1  0.667  0.333  0.264  1.0
  Al  Al13  1  0.333  0.667  0.264  1.0
  Al  Al14  1  0.333  0.667  0.764  1.0
  Al  Al15  1  0.667  0.333  0.764  1.0
  Al  Al16  1  0.000  0.000  0.427  1.0
  Al  Al17  1  0.000  0.000  0.927  1.0
  Ru  Ru18  1  0.000  0.345  0.342  1.0
  Ru  Ru19  1  0.345  0.000  0.342  1.0
  Ru  Ru20  1  0.655  0.655  0.342  1.0
  Ru  Ru21  1  0.000  0.655  0.842  1.0
  Ru  Ru22  1  0.655  0.000  0.842  1.0
  Ru  Ru23  1  0.345  0.345  0.842  1.0
[/CIF]
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