data_Li2YFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   3.21
_cell_angle_alpha   103.97
_cell_angle_beta   103.97
_cell_angle_gamma   127.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YFe
_chemical_formula_sum   'Li2 Y1 Fe1'
_cell_volume   74.35
_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  0.43  0.65  0.34  1.0
  Li  Li2  1  0.43  0.35  0.34  1.0
  Y  Y3  1  0.61  0.0  0.0  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   3.21
_cell_length_b   4.38
_cell_length_c   5.91
_cell_angle_alpha   110.43
_cell_angle_beta   103.97
_cell_angle_gamma   94.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YFe
_chemical_formula_sum   'Li2 Y1 Fe1'
_cell_volume   74.35
_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  0.69  0.35  0.78  1.0
  Li  Li1  1  0.99  0.65  0.08  1.0
  Y  Y2  1  0.0  0.0  0.61  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Li Li Y Fe
Li2YFe crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Y(1), and one Fe(1) atom. The Li(1)-Li(2) bond length is 1.79 Å. There is one shorter (1.99 Å) and one longer (2.36 Å) Li(1)-Y(1) bond length. The Li(1)-Fe(1) bond length is 2.47 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(1), one Y(1), and one Fe(1) atom. The Li(2)-Y(1) bond length is 2.97 Å. The Li(2)-Fe(1) bond length is 1.75 Å. Y(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. The Y(1)-Fe(1) bond length is 2.31 Å. Fe(1) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), and one Y(1) atom.