data_LiFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   3.84
_cell_angle_alpha   125.16
_cell_angle_beta   125.16
_cell_angle_gamma   81.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2B
_chemical_formula_sum   'Li1 Fe2 B1'
_cell_volume   36.34
_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  Li3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.77  0.46  1.0
  Fe  Fe2  1  0.77  0.0  0.46  1.0
  B  B0  1  0.0  0.0  0.91  1.0

data_LiFe2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.84
_cell_angle_alpha   90.0
_cell_angle_beta   130.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFe2B
_chemical_formula_sum   'Li2 Fe4 B2'
_cell_volume   72.68
_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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.43  0.12  0.31  1.0
  B  B2  2  0.09  0.0  0.09  1.0

Li Fe Fe B
Li Fe Fe B 0 3 o o - 1 2 - + o 
LiFe2B crystallizes in the monoclinic Cm space group. Li(1) is bonded in a single-bond geometry to four equivalent Fe(1) and one B(1) atom. There are two shorter (2.38 Å) and two longer (2.40 Å) Li(1)-Fe(1) bond lengths. The Li(1)-B(1) bond length is 0.34 Å. Fe(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one B(1) atom. The Fe(1)-Fe(1) bond length is 1.17 Å. The Fe(1)-B(1) bond length is 1.43 Å. B(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Fe(1) atoms.