The material structure described by CeCuIn crystallizes in the hexagonal P-62m space group. Ce(1) is bonded in a 11-coordinate geometry to one Cu(2), four equivalent Cu(1), and six equivalent In(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent In(1) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent In(1) atoms. In(1) is bonded in a 12-coordinate geometry to six equivalent Ce(1), two equivalent Cu(1), two equivalent Cu(2), and two equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.511
_cell_length_b   7.511
_cell_length_c   4.187
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   204.550
_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  0.581  0.500  1.0
  Ce  Ce1  1  0.419  0.419  0.500  1.0
  Ce  Ce2  1  0.581  0.000  0.500  1.0
  In  In3  1  0.757  0.757  0.000  1.0
  In  In4  1  0.000  0.243  0.000  1.0
  In  In5  1  0.243  0.000  0.000  1.0
  Cu  Cu6  1  0.333  0.667  0.000  1.0
  Cu  Cu7  1  1.000  1.000  0.500  1.0
  Cu  Cu8  1  0.667  0.333  0.000  1.0
[/CIF]
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The material structure described by CeCuIn crystallizes in the hexagonal P-62m space group. Ce(1) is bonded in a 11-coordinate geometry to one Cu(2), four equivalent Cu(1), and six equivalent In(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to six equivalent Ce(1) and three equivalent In(1) atoms. In the second Cu site, Cu(2) is bonded in a 9-coordinate geometry to three equivalent Ce(1) and six equivalent In(1) atoms. In(1) is bonded in a 12-coordinate geometry to six equivalent Ce(1), two equivalent Cu(1), two equivalent Cu(2), and two equivalent In(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CeInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.511
_cell_length_b   7.511
_cell_length_c   4.187
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   204.550
_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  0.581  0.500  1.0
  Ce  Ce1  1  0.419  0.419  0.500  1.0
  Ce  Ce2  1  0.581  0.000  0.500  1.0
  In  In3  1  0.757  0.757  0.000  1.0
  In  In4  1  0.000  0.243  0.000  1.0
  In  In5  1  0.243  0.000  0.000  1.0
  Cu  Cu6  1  0.333  0.667  0.000  1.0
  Cu  Cu7  1  1.000  1.000  0.500  1.0
  Cu  Cu8  1  0.667  0.333  0.000  1.0
[/CIF]
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