data_MgBeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.48
_cell_length_b   2.81
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeB2
_chemical_formula_sum   'Mg1 Be1 B2'
_cell_volume   39.27
_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
  Mg  Mg3  1  0.24  0.41  0.25  1.0
  Be  Be2  1  0.0  0.0  0.27  1.0
  B  B0  1  0.0  0.0  0.14  1.0
  B  B1  1  0.24  0.41  0.44  1.0

data_MgBeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.48
_cell_length_b   2.81
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeB2
_chemical_formula_sum   'Mg1 Be1 B2'
_cell_volume   39.27
_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
  Mg  Mg0  1  0.24  0.41  0.25  1.0
  Be  Be1  1  0.0  0.0  0.27  1.0
  B  B2  1  0.0  0.0  0.14  1.0
  B  B3  1  0.24  0.41  0.44  1.0

Mg Be B B
Mg Be B B 0 1 o o o 0 3 o o o 1 2 o o o 
MgBBeB crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one BeB cluster and one MgB cluster. In the BeB cluster, Be(1) is bonded in a distorted single-bond geometry to one B(1) atom. The Be(1)-B(1) bond length is 0.75 Å. B(1) is bonded in a single-bond geometry to one Be(1) atom. In the MgB cluster, Mg(1) is bonded in a distorted single-bond geometry to one B(2) atom. The Mg(1)-B(2) bond length is 1.08 Å. B(2) is bonded in a single-bond geometry to one Mg(1) atom.