data_LiNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.56
_cell_length_b   4.09
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbFe2
_chemical_formula_sum   'Li1 Nb1 Fe2'
_cell_volume   52.49
_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  Li2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.8  0.0  0.5  1.0
  Fe  Fe0  1  0.91  0.04  0.84  1.0
  Fe  Fe1  1  0.68  0.04  0.17  1.0

data_LiNbFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.09
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNbFe2
_chemical_formula_sum   'Li1 Nb1 Fe2'
_cell_volume   52.49
_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  Li0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.8  0.0  0.5  1.0
  Fe  Fe2  1  0.68  0.04  0.17  1.0
  Fe  Fe3  1  0.91  0.04  0.84  1.0

Li Nb Fe Fe