data_Li2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   141.55
_cell_angle_beta   124.43
_cell_angle_gamma   69.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeB
_chemical_formula_sum   'Li2 Fe1 B1'
_cell_volume   43.13
_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  0.0  0.19  1.0
  Li  Li3  1  0.45  0.0  0.07  1.0
  Fe  Fe1  1  0.0  0.05  0.39  1.0
  B  B0  1  0.0  0.0  0.82  1.0

data_Li2FeB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.11
_cell_length_c   4.41
_cell_angle_alpha   117.79
_cell_angle_beta   109.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeB
_chemical_formula_sum   'Li2 Fe1 B1'
_cell_volume   43.13
_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  Li0  1  0.38  0.93  0.38  1.0
  Li  Li1  1  0.81  0.81  0.81  1.0
  Fe  Fe2  1  0.61  0.66  0.66  1.0
  B  B3  1  0.18  0.18  0.18  1.0

Li Li Fe B