data_AlCuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuAs2
_chemical_formula_sum   'Al1 Cu1 As2'
_cell_volume   67.15
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.9  0.0  0.0  1.0
  As  As1  1  0.45  0.82  0.59  1.0
  As  As2  1  0.45  0.18  0.59  1.0

data_AlCuAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   102.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuAs2
_chemical_formula_sum   'Al1 Cu1 As2'
_cell_volume   67.15
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.9  0.0  1.0
  As  As2  1  0.59  0.45  0.18  1.0
  As  As3  1  0.59  0.45  0.82  1.0

Al Cu As As
Al Cu As As 0 1 - o o 2 3 o + o 
CuAlAs2 crystallizes in the triclinic P1 space group. Cu(1) is bonded in a single-bond geometry to one Al(1), two equivalent As(1), and two equivalent As(2) atoms. The Cu(1)-Al(1) bond length is 0.46 Å. There is one shorter (2.46 Å) and one longer (2.79 Å) Cu(1)-As(1) bond length. There is one shorter (2.76 Å) and one longer (3.06 Å) Cu(1)-As(2) bond length. Al(1) is bonded in a single-bond geometry to one Cu(1), two equivalent As(1), and two equivalent As(2) atoms. There is one shorter (2.76 Å) and one longer (3.06 Å) Al(1)-As(1) bond length. There is one shorter (2.46 Å) and one longer (2.79 Å) Al(1)-As(2) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Al(1), and two equivalent As(2) atoms. There is one shorter (1.66 Å) and one longer (3.00 Å) As(1)-As(2) bond length. In the second As site, As(2) is bonded in a 6-coordinate geometry to two equivalent Cu(1), two equivalent Al(1), and two equivalent As(1) atoms.