data_Li2YFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   147.43
_cell_angle_beta   135.98
_cell_angle_gamma   55.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YFe
_chemical_formula_sum   'Li2 Y1 Fe1'
_cell_volume   76.98
_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  Li1  1  0.0  0.22  0.89  1.0
  Li  Li2  1  0.66  0.0  0.34  1.0
  Y  Y3  1  0.0  0.0  0.23  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Li2YFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.44
_cell_length_c   5.92
_cell_angle_alpha   112.01
_cell_angle_beta   106.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YFe
_chemical_formula_sum   'Li2 Y1 Fe1'
_cell_volume   76.98
_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  0.34  0.68  1.0
  Li  Li1  1  0.78  0.67  0.67  1.0
  Y  Y2  1  0.0  0.23  0.23  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Li Li Y Fe
Li Li Y Fe 0 1 - o o 0 3 o o + 2 3 o o o 