data_BaLiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   4.43
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiFe2
_chemical_formula_sum   'Ba1 Li1 Fe2'
_cell_volume   77.42
_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
  Ba  Ba0  1  0.83  0.21  0.0  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.83  0.0  0.39  1.0
  Fe  Fe2  1  0.0  0.21  0.39  1.0

data_BaLiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.43
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiFe2
_chemical_formula_sum   'Ba1 Li1 Fe2'
_cell_volume   77.42
_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
  Ba  Ba0  1  0.83  0.21  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.21  0.39  1.0
  Fe  Fe3  1  0.83  0.0  0.39  1.0

Ba Li Fe Fe
Ba Li Fe Fe 0 1 + o o 2 3 + o o 