data_BeAl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeAl2As
_chemical_formula_sum   'Be1 Al2 As1'
_cell_volume   63.06
_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
  Be  Be3  1  0.0  0.0  0.98  1.0
  Al  Al0  1  0.66  0.66  0.72  1.0
  Al  Al1  1  0.0  0.0  0.41  1.0
  As  As2  1  0.66  0.66  0.22  1.0

data_BeAl2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeAl2As
_chemical_formula_sum   'Be2 Al4 As2'
_cell_volume   126.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Be  Be0  2  0.0  0.0  0.98  1.0
  Al  Al1  2  0.0  0.0  0.41  1.0
  Al  Al2  2  0.16  0.5  0.72  1.0
  As  As3  2  0.16  0.5  0.22  1.0

Be Al Al As
BeAl2As crystallizes in the monoclinic Cm space group. Be(1) is bonded in a 2-coordinate geometry to three equivalent Al(1) and one As(1) atom. There is one shorter (2.20 Å) and two longer (2.89 Å) Be(1)-Al(1) bond lengths. The Be(1)-As(1) bond length is 2.13 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to three equivalent Be(1), three equivalent Al(2), and two equivalent As(1) atoms. There is one shorter (2.36 Å) and two longer (3.01 Å) Al(1)-Al(2) bond lengths. There is one shorter (2.82 Å) and one longer (2.91 Å) Al(1)-As(1) bond length. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to three equivalent Al(1) and one As(1) atom. The Al(2)-As(1) bond length is 1.94 Å. As(1) is bonded in a 2-coordinate geometry to one Be(1), one Al(2), and two equivalent Al(1) atoms.