data_Ba3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.15
_cell_length_b   8.15
_cell_length_c   8.15
_cell_angle_alpha   150.62
_cell_angle_beta   54.22
_cell_angle_gamma   135.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Be
_chemical_formula_sum   'Ba3 Be1'
_cell_volume   185.25
_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  0.07  0.44  0.61  1.0
  Ba  Ba1  1  0.07  0.56  0.61  1.0
  Ba  Ba2  1  0.0  0.26  0.61  1.0
  Be  Be3  1  0.0  0.0  0.46  1.0

data_Ba3Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   6.17
_cell_length_c   8.15
_cell_angle_alpha   112.25
_cell_angle_beta   104.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Be
_chemical_formula_sum   'Ba3 Be1'
_cell_volume   185.25
_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  0.26  0.64  0.64  1.0
  Ba  Ba1  1  0.37  0.83  0.76  1.0
  Ba  Ba2  1  0.49  0.95  0.89  1.0
  Be  Be3  1  0.0  0.54  0.54  1.0

Ba Ba Ba Be
Ba Ba Ba Be 0 1 o o o 0 2 o o o 2 3 o o o 
Ba3Be crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba3Be cluster. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted bent 150 degrees geometry to one Ba(2) and one Ba(3) atom. The Ba(1)-Ba(2) bond length is 0.99 Å. The Ba(1)-Ba(3) bond length is 1.20 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to one Ba(1) atom. In the third Ba site, Ba(3) is bonded in a distorted single-bond geometry to one Ba(1) and one Be(1) atom. The Ba(3)-Be(1) bond length is 1.19 Å. Be(1) is bonded in a single-bond geometry to one Ba(3) atom.