data_Li2BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   140.89
_cell_angle_beta   140.89
_cell_angle_gamma   56.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BeFe
_chemical_formula_sum   'Li2 Be1 Fe1'
_cell_volume   42.29
_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
  Li  Li2  1  0.0  0.59  0.09  1.0
  Li  Li3  1  0.59  0.0  0.09  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.18  1.0

data_Li2BeFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   118.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2BeFe
_chemical_formula_sum   'Li4 Be2 Fe2'
_cell_volume   84.59
_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
  Li  Li0  4  0.29  0.29  0.5  1.0
  Be  Be1  2  0.0  0.0  0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.82  1.0

Li Li Be Fe
Li Li Be Fe 0 3 o + o 0 1 - + o 1 3 + o o 2 3 o o o 
Li2BeFe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Li2BeFe clusters. Li(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. The Li(1)-Fe(1) bond length is 1.63 Å. Be(1) is bonded in a single-bond geometry to one Fe(1) atom. The Be(1)-Fe(1) bond length is 0.87 Å. Fe(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Be(1) atom.