The crystal structure described by CeIr3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ir(2) and twelve equivalent Ir(3) atoms. In the second Ce site, Ce(2) is bonded in a 12-coordinate geometry to three equivalent Ir(1) and nine equivalent Ir(3) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent Ce(2) and six equivalent Ir(3) atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent Ir(3)Ce5Ir7 cuboctahedra, edges with six equivalent Ir(1)Ce6Ir6 cuboctahedra, and faces with eighteen equivalent Ir(3)Ce5Ir7 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to three equivalent Ce(1), three equivalent Ir(2), and six equivalent Ir(3) atoms. In the third Ir site, Ir(3) is bonded to two equivalent Ce(1), three equivalent Ce(2), one Ir(1), two equivalent Ir(2), and four equivalent Ir(3) atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with two equivalent Ir(1)Ce6Ir6 cuboctahedra, corners with fifteen equivalent Ir(3)Ce5Ir7 cuboctahedra, edges with eight equivalent Ir(3)Ce5Ir7 cuboctahedra, faces with three equivalent Ir(1)Ce6Ir6 cuboctahedra, and faces with eleven equivalent Ir(3)Ce5Ir7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.332
_cell_length_b   9.332
_cell_length_c   9.332
_cell_angle_alpha   32.980
_cell_angle_beta   32.980
_cell_angle_gamma   32.980
_symmetry_Int_Tables_number   1
_cell_volume   214.287
_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  0.000  0.000  1.0
  Ce  Ce1  1  0.138  0.138  0.138  1.0
  Ce  Ce2  1  0.862  0.862  0.862  1.0
  Ir  Ir3  1  0.500  0.500  0.500  1.0
  Ir  Ir4  1  0.333  0.333  0.333  1.0
  Ir  Ir5  1  0.667  0.667  0.667  1.0
  Ir  Ir6  1  0.081  0.583  0.583  1.0
  Ir  Ir7  1  0.583  0.583  0.081  1.0
  Ir  Ir8  1  0.583  0.081  0.583  1.0
  Ir  Ir9  1  0.417  0.919  0.417  1.0
  Ir  Ir10  1  0.919  0.417  0.417  1.0
  Ir  Ir11  1  0.417  0.417  0.919  1.0
[/CIF]
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The crystal structure described by CeIr3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ir(2) and twelve equivalent Ir(3) atoms. In the second Ce site, Ce(2) is bonded in a 12-coordinate geometry to three equivalent Ir(1) and nine equivalent Ir(3) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to six equivalent Ce(2) and six equivalent Ir(3) atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent Ir(3)Ce5Ir7 cuboctahedra, edges with six equivalent Ir(1)Ce6Ir6 cuboctahedra, and faces with eighteen equivalent Ir(3)Ce5Ir7 cuboctahedra. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to three equivalent Ce(1), three equivalent Ir(2), and six equivalent Ir(3) atoms. In the third Ir site, Ir(3) is bonded to two equivalent Ce(1), three equivalent Ce(2), one Ir(1), two equivalent Ir(2), and four equivalent Ir(3) atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with two equivalent Ir(1)Ce6Ir6 cuboctahedra, corners with fifteen equivalent Ir(3)Ce5Ir7 cuboctahedra, edges with eight equivalent Ir(3)Ce5Ir7 cuboctahedra, faces with three equivalent Ir(1)Ce6Ir6 cuboctahedra, and faces with eleven equivalent Ir(3)Ce5Ir7 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.332
_cell_length_b   9.332
_cell_length_c   9.332
_cell_angle_alpha   32.980
_cell_angle_beta   32.980
_cell_angle_gamma   32.980
_symmetry_Int_Tables_number   1
_cell_volume   214.287
_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  0.000  0.000  1.0
  Ce  Ce1  1  0.138  0.138  0.138  1.0
  Ce  Ce2  1  0.862  0.862  0.862  1.0
  Ir  Ir3  1  0.500  0.500  0.500  1.0
  Ir  Ir4  1  0.333  0.333  0.333  1.0
  Ir  Ir5  1  0.667  0.667  0.667  1.0
  Ir  Ir6  1  0.081  0.583  0.583  1.0
  Ir  Ir7  1  0.583  0.583  0.081  1.0
  Ir  Ir8  1  0.583  0.081  0.583  1.0
  Ir  Ir9  1  0.417  0.919  0.417  1.0
  Ir  Ir10  1  0.919  0.417  0.417  1.0
  Ir  Ir11  1  0.417  0.417  0.919  1.0
[/CIF]
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