data_BeSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   135.75
_cell_angle_beta   135.75
_cell_angle_gamma   64.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSb3
_chemical_formula_sum   'Be1 Sb3'
_cell_volume   96.39
_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  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.21  0.48  1.0
  Sb  Sb2  1  0.21  0.0  0.48  1.0
  Sb  Sb3  1  0.0  0.0  0.95  1.0

data_BeSb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.24
_cell_length_b   6.24
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   122.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeSb3
_chemical_formula_sum   'Be2 Sb6'
_cell_volume   192.78
_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  0.0  1.0
  Sb  Sb1  4  0.4  0.4  0.27  1.0
  Sb  Sb2  2  0.0  0.0  0.95  1.0

Be Sb Sb Sb
Be Sb Sb Sb 0 3 o o - 1 2 o o o 
BeSb3 is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BeSb3 clusters. Be(1) is bonded in a single-bond geometry to one Sb(2) and two equivalent Sb(1) atoms. The Be(1)-Sb(2) bond length is 0.26 Å. Both Be(1)-Sb(1) bond lengths are 2.11 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 2-coordinate geometry to one Be(1) and one Sb(1) atom. The Sb(1)-Sb(1) bond length is 1.28 Å. In the second Sb site, Sb(2) is bonded in a single-bond geometry to one Be(1) atom.