The material structure described by CuAlBr4 crystallizes in the tetragonal P-42c space group. Cu(1) is bonded to four equivalent Br(1) atoms to form CuBr4 tetrahedra that share corners with four equivalent Al(1)Br4 tetrahedra. Al(1) is bonded to four equivalent Br(1) atoms to form AlBr4 tetrahedra that share corners with four equivalent Cu(1)Br4 tetrahedra. Br(1) is bonded in a water-like geometry to one Cu(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_AlCuBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.745
_cell_length_b   5.745
_cell_length_c   10.565
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.669
_cell_formula_units_Z   2
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  0.000  0.500  0.750  1.0
  Al  Al1  1  0.500  0.000  0.250  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Br  Br4  1  0.232  0.739  0.874  1.0
  Br  Br5  1  0.768  0.261  0.874  1.0
  Br  Br6  1  0.232  0.261  0.626  1.0
  Br  Br7  1  0.768  0.739  0.626  1.0
  Br  Br8  1  0.739  0.768  0.126  1.0
  Br  Br9  1  0.261  0.232  0.126  1.0
  Br  Br10  1  0.261  0.768  0.374  1.0
  Br  Br11  1  0.739  0.232  0.374  1.0
[/CIF]
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The material structure described by CuAlBr4 crystallizes in the tetragonal P-42c space group. Cu(1) is bonded to four equivalent Br(1) atoms to form CuBr4 tetrahedra that share corners with four equivalent Al(1)Br4 tetrahedra. Al(1) is bonded to four equivalent Br(1) atoms to form AlBr4 tetrahedra that share corners with four equivalent Cu(1)Br4 tetrahedra. Br(1) is bonded in a water-like geometry to one Cu(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_AlCuBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.745
_cell_length_b   5.745
_cell_length_c   10.565
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   348.669
_cell_formula_units_Z   2
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  0.000  0.500  0.750  1.0
  Al  Al1  1  0.500  0.000  0.250  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  Br  Br4  1  0.232  0.739  0.874  1.0
  Br  Br5  1  0.768  0.261  0.874  1.0
  Br  Br6  1  0.232  0.261  0.626  1.0
  Br  Br7  1  0.768  0.739  0.626  1.0
  Br  Br8  1  0.739  0.768  0.126  1.0
  Br  Br9  1  0.261  0.232  0.126  1.0
  Br  Br10  1  0.261  0.768  0.374  1.0
  Br  Br11  1  0.739  0.232  0.374  1.0
[/CIF]
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