data_Li2ZnFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   151.35
_cell_angle_beta   130.27
_cell_angle_gamma   58.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnFe
_chemical_formula_sum   'Li2 Zn1 Fe1'
_cell_volume   50.76
_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  0.18  0.25  1.0
  Li  Li2  1  0.28  0.0  0.28  1.0
  Zn  Zn3  1  0.0  0.0  0.53  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Li2ZnFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.57
_cell_length_b   4.36
_cell_length_c   5.19
_cell_angle_alpha   114.87
_cell_angle_beta   104.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZnFe
_chemical_formula_sum   'Li2 Zn1 Fe1'
_cell_volume   50.76
_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  0.28  0.99  1.0
  Li  Li1  1  0.82  0.07  0.07  1.0
  Zn  Zn2  1  0.0  0.53  0.53  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Li Li Zn Fe
Li Li Zn Fe 0 3 o o o 0 1 o o o 0 2 o o o 0 2 o o - 1 3 o o o 1 2 o o o 2 2 o + + 2 3 o o o 2 3 o o + 
Li2FeZn crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Fe(1) and one Zn(1) atom. The Li(1)-Fe(1) bond length is 0.66 Å. The Li(1)-Zn(1) bond length is 2.31 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Fe(1) and two equivalent Zn(1) atoms. The Li(2)-Fe(1) bond length is 1.22 Å. There is one shorter (2.53 Å) and one longer (3.04 Å) Li(2)-Zn(1) bond length. Fe(1) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), and one Zn(1) atom. The Fe(1)-Zn(1) bond length is 2.44 Å. Zn(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Zn(1) atoms. Both Zn(1)-Zn(1) bond lengths are 2.57 Å.