data_AlAs5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs5
_chemical_formula_sum   'Al1 As5'
_cell_volume   117.46
_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
  As  As1  1  0.69  0.0  0.53  1.0
  As  As2  1  0.74  0.29  0.53  1.0
  As  As3  1  0.15  0.2  0.53  1.0
  As  As4  1  0.59  0.5  0.0  1.0
  As  As5  1  0.0  0.99  0.0  1.0

data_AlAs5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs5
_chemical_formula_sum   'Al1 As5'
_cell_volume   117.46
_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
  As  As1  1  0.0  0.0  0.99  1.0
  As  As2  1  0.0  0.59  0.5  1.0
  As  As3  1  0.53  0.15  0.2  1.0
  As  As4  1  0.53  0.69  0.0  1.0
  As  As5  1  0.53  0.74  0.29  1.0

Al As As As As As
AlAs5 crystallizes in the triclinic P1 space group. Al(1) is bonded in a single-bond geometry to one As(4), one As(5), and two equivalent As(3) atoms. The Al(1)-As(4) bond length is 2.84 Å. The Al(1)-As(5) bond length is 0.05 Å. There is one shorter (2.56 Å) and one longer (2.82 Å) Al(1)-As(3) bond length. There are five inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to one As(2) and one As(3) atom. The As(1)-As(2) bond length is 1.38 Å. The As(1)-As(3) bond length is 2.09 Å. In the second As site, As(2) is bonded in a single-bond geometry to one As(1), one As(4), and two equivalent As(3) atoms. The As(2)-As(4) bond length is 2.89 Å. There is one shorter (2.40 Å) and one longer (2.85 Å) As(2)-As(3) bond length. In the third As site, As(3) is bonded in a 5-coordinate geometry to two equivalent Al(1), one As(1), and two equivalent As(2) atoms. In the fourth As site, As(4) is bonded in a 3-coordinate geometry to one Al(1), one As(2), and one As(5) atom. The As(4)-As(5) bond length is 2.38 Å. In the fifth As site, As(5) is bonded in a single-bond geometry to one Al(1) and one As(4) atom.