data_BeFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54
_cell_length_b   2.54
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeFe2B
_chemical_formula_sum   'Be1 Fe2 B1'
_cell_volume   33.21
_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  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.27  0.27  0.4  1.0
  Fe  Fe3  1  0.27  0.27  0.75  1.0
  B  B0  1  0.0  0.0  0.58  1.0

data_BeFe2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeFe2B
_chemical_formula_sum   'Be2 Fe4 B2'
_cell_volume   66.42
_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
  Fe  Fe1  2  0.27  0.0  0.4  1.0
  Fe  Fe2  2  0.27  0.0  0.75  1.0
  B  B3  2  0.0  0.0  0.58  1.0

Be Fe Fe B
BeFe2B crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two BeFe2B clusters. Be(1) is bonded in a distorted single-bond geometry to one Fe(2) atom. The Be(1)-Fe(2) bond length is 1.59 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one B(1) atom. The Fe(1)-B(1) bond length is 1.32 Å. In the second Fe site, Fe(2) is bonded in a distorted L-shaped geometry to one Be(1) and one B(1) atom. The Fe(2)-B(1) bond length is 1.32 Å. B(1) is bonded in a distorted L-shaped geometry to one Fe(1) and one Fe(2) atom.