The material structure described by CeCuAl3 crystallizes in the tetragonal I4mm space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Al(1), and eight equivalent Al(2) atoms. Cu(1) is bonded in a 5-coordinate geometry to four equivalent Ce(1), one Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to four equivalent Ce(1), one Cu(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a distorted bent 120 degrees geometry to four equivalent Ce(1), two equivalent Cu(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_CeAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   6.095
_cell_angle_alpha   139.424
_cell_angle_beta   139.424
_cell_angle_gamma   58.729
_symmetry_Int_Tables_number   1
_cell_volume   94.893
_cell_formula_units_Z   1
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  0.984  0.984  0.000  1.0
  Al  Al1  1  0.393  0.393  0.000  1.0
  Al  Al2  1  0.235  0.735  0.500  1.0
  Al  Al3  1  0.735  0.235  0.500  1.0
  Cu  Cu4  1  0.618  0.618  0.000  1.0
[/CIF]
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The material structure described by CeCuAl3 crystallizes in the tetragonal I4mm space group. Ce(1) is bonded in a 16-coordinate geometry to four equivalent Cu(1), four equivalent Al(1), and eight equivalent Al(2) atoms. Cu(1) is bonded in a 5-coordinate geometry to four equivalent Ce(1), one Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to four equivalent Ce(1), one Cu(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a distorted bent 120 degrees geometry to four equivalent Ce(1), two equivalent Cu(1), and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_CeAl3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.095
_cell_length_b   6.095
_cell_length_c   6.095
_cell_angle_alpha   139.424
_cell_angle_beta   139.424
_cell_angle_gamma   58.729
_symmetry_Int_Tables_number   1
_cell_volume   94.893
_cell_formula_units_Z   1
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  0.984  0.984  0.000  1.0
  Al  Al1  1  0.393  0.393  0.000  1.0
  Al  Al2  1  0.235  0.735  0.500  1.0
  Al  Al3  1  0.735  0.235  0.500  1.0
  Cu  Cu4  1  0.618  0.618  0.000  1.0
[/CIF]
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