data_BaBe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   3.05
_cell_angle_alpha   103.72
_cell_angle_beta   103.72
_cell_angle_gamma   117.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2As
_chemical_formula_sum   'Ba1 Be2 As1'
_cell_volume   88.32
_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
  Ba  Ba1  1  0.13  0.0  0.0  1.0
  Be  Be2  1  0.87  0.4  0.36  1.0
  Be  Be3  1  0.87  0.6  0.36  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaBe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.57
_cell_length_c   6.07
_cell_angle_alpha   116.8
_cell_angle_beta   103.72
_cell_angle_gamma   91.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2As
_chemical_formula_sum   'Ba1 Be2 As1'
_cell_volume   88.32
_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
  Ba  Ba0  1  0.0  0.0  0.13  1.0
  Be  Be1  1  0.75  0.4  0.27  1.0
  Be  Be2  1  0.96  0.6  0.47  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ba Be Be As
BaBe2As crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BaBe2As cluster. Ba(1) is bonded in a single-bond geometry to one Be(2) and one As(1) atom. The Ba(1)-Be(2) bond length is 2.22 Å. The Ba(1)-As(1) bond length is 0.81 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted single-bond geometry to one Be(2) atom. The Be(1)-Be(2) bond length is 1.22 Å. In the second Be site, Be(2) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and one Be(1) atom. As(1) is bonded in a single-bond geometry to one Ba(1) atom.