The material described by CuAlCl4 crystallizes in the orthorhombic Pna2_1 space group. Cu(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form CuCl4 tetrahedra that share corners with four equivalent Al(1)Cl4 tetrahedra. Al(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form AlCl4 tetrahedra that share corners with four equivalent Cu(1)Cl4 tetrahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Cu(1) and one Al(1) atom. In the third Cl site, Cl(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. In the fourth Cl site, Cl(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCuCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   7.724
_cell_length_c   12.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.220
_cell_formula_units_Z   4
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
  Al  Al0  1  0.444  0.743  0.088  1.0
  Al  Al1  1  0.944  0.257  0.912  1.0
  Al  Al2  1  0.944  0.243  0.412  1.0
  Al  Al3  1  0.444  0.757  0.588  1.0
  Cu  Cu4  1  0.941  0.492  0.160  1.0
  Cu  Cu5  1  0.441  0.508  0.840  1.0
  Cu  Cu6  1  0.441  0.992  0.340  1.0
  Cu  Cu7  1  0.941  0.008  0.660  1.0
  Cl  Cl8  1  0.092  0.743  0.093  1.0
  Cl  Cl9  1  0.592  0.257  0.907  1.0
  Cl  Cl10  1  0.592  0.243  0.407  1.0
  Cl  Cl11  1  0.092  0.757  0.593  1.0
  Cl  Cl12  1  0.057  0.247  0.072  1.0
  Cl  Cl13  1  0.557  0.753  0.928  1.0
  Cl  Cl14  1  0.557  0.747  0.428  1.0
  Cl  Cl15  1  0.057  0.253  0.572  1.0
  Cl  Cl16  1  0.562  0.512  0.164  1.0
  Cl  Cl17  1  0.062  0.488  0.836  1.0
  Cl  Cl18  1  0.062  0.012  0.336  1.0
  Cl  Cl19  1  0.562  0.988  0.664  1.0
  Cl  Cl20  1  0.063  0.472  0.334  1.0
  Cl  Cl21  1  0.563  0.528  0.666  1.0
  Cl  Cl22  1  0.563  0.972  0.166  1.0
  Cl  Cl23  1  0.063  0.028  0.834  1.0
[/CIF]
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The material described by CuAlCl4 crystallizes in the orthorhombic Pna2_1 space group. Cu(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form CuCl4 tetrahedra that share corners with four equivalent Al(1)Cl4 tetrahedra. Al(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form AlCl4 tetrahedra that share corners with four equivalent Cu(1)Cl4 tetrahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to one Cu(1) and one Al(1) atom. In the third Cl site, Cl(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. In the fourth Cl site, Cl(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlCuCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   7.724
_cell_length_c   12.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.220
_cell_formula_units_Z   4
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
  Al  Al0  1  0.444  0.743  0.088  1.0
  Al  Al1  1  0.944  0.257  0.912  1.0
  Al  Al2  1  0.944  0.243  0.412  1.0
  Al  Al3  1  0.444  0.757  0.588  1.0
  Cu  Cu4  1  0.941  0.492  0.160  1.0
  Cu  Cu5  1  0.441  0.508  0.840  1.0
  Cu  Cu6  1  0.441  0.992  0.340  1.0
  Cu  Cu7  1  0.941  0.008  0.660  1.0
  Cl  Cl8  1  0.092  0.743  0.093  1.0
  Cl  Cl9  1  0.592  0.257  0.907  1.0
  Cl  Cl10  1  0.592  0.243  0.407  1.0
  Cl  Cl11  1  0.092  0.757  0.593  1.0
  Cl  Cl12  1  0.057  0.247  0.072  1.0
  Cl  Cl13  1  0.557  0.753  0.928  1.0
  Cl  Cl14  1  0.557  0.747  0.428  1.0
  Cl  Cl15  1  0.057  0.253  0.572  1.0
  Cl  Cl16  1  0.562  0.512  0.164  1.0
  Cl  Cl17  1  0.062  0.488  0.836  1.0
  Cl  Cl18  1  0.062  0.012  0.336  1.0
  Cl  Cl19  1  0.562  0.988  0.664  1.0
  Cl  Cl20  1  0.063  0.472  0.334  1.0
  Cl  Cl21  1  0.563  0.528  0.666  1.0
  Cl  Cl22  1  0.563  0.972  0.166  1.0
  Cl  Cl23  1  0.063  0.028  0.834  1.0
[/CIF]
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