data_LiFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   3.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2B
_chemical_formula_sum   'Li1 Fe2 B1'
_cell_volume   35.49
_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  0.3  0.3  0.3  1.0
  Fe  Fe2  1  0.61  0.61  0.61  1.0
  B  B0  1  0.91  0.91  0.91  1.0

data_LiFe2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiFe2B
_chemical_formula_sum   'Li3 Fe6 B3'
_cell_volume   106.47
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.39  1.0
  Fe  Fe2  3  0.0  0.0  0.7  1.0
  B  B3  3  0.0  0.0  0.09  1.0

Li Fe Fe B
LiFe2B crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Fe(2), four equivalent Fe(1), and one B(1) atom. All Li(1)-Fe(2) bond lengths are 2.19 Å. There are three shorter (2.15 Å) and one longer (2.75 Å) Li(1)-Fe(1) bond length. The Li(1)-B(1) bond length is 0.79 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), four equivalent Fe(2), and three equivalent B(1) atoms. There are three shorter (2.15 Å) and one longer (2.75 Å) Fe(1)-Fe(2) bond length. All Fe(1)-B(1) bond lengths are 2.19 Å. In the second Fe site, Fe(2) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Fe(1), and four equivalent B(1) atoms. There are three shorter (2.15 Å) and one longer (2.75 Å) Fe(2)-B(1) bond length. B(1) is bonded in a single-bond geometry to one Li(1), three equivalent Fe(1), and four equivalent Fe(2) atoms.