data_LiFe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.44
_cell_length_b   3.57
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2B
_chemical_formula_sum   'Li1 Fe2 B1'
_cell_volume   36.68
_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  0.61  0.0  0.15  1.0
  Fe  Fe1  1  0.01  0.0  0.09  1.0
  Fe  Fe2  1  0.94  0.79  0.08  1.0
  B  B0  1  0.28  0.79  0.19  1.0

data_LiFe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.44
_cell_length_b   3.57
_cell_length_c   4.37
_cell_angle_alpha   90.0
_cell_angle_beta   106.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2B
_chemical_formula_sum   'Li1 Fe2 B1'
_cell_volume   36.68
_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  0.61  0.0  0.15  1.0
  Fe  Fe1  1  0.01  0.0  0.09  1.0
  Fe  Fe2  1  0.94  0.79  0.08  1.0
  B  B3  1  0.28  0.79  0.19  1.0

Li Fe Fe B