data_LiFe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.54
_cell_length_b   2.54
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Mo
_chemical_formula_sum   'Li1 Fe2 Mo1'
_cell_volume   52.68
_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  0.89  1.0
  Fe  Fe0  1  0.0  0.0  0.21  1.0
  Fe  Fe1  1  0.27  0.27  0.88  1.0
  Mo  Mo3  1  0.27  0.27  0.25  1.0

data_LiFe2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   8.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFe2Mo
_chemical_formula_sum   'Li2 Fe4 Mo2'
_cell_volume   105.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.89  1.0
  Fe  Fe1  2  0.0  0.0  0.21  1.0
  Fe  Fe2  2  0.27  0.0  0.88  1.0
  Mo  Mo3  2  0.27  0.0  0.25  1.0

Li Fe Fe Mo
Li Fe Fe Mo 0 2 o o o 1 3 o o o 
LiFe1FeMo crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two FeMo clusters and two LiFe1 clusters. In each FeMo cluster, Mo(1) is bonded in a distorted single-bond geometry to one Fe(1) atom. The Mo(1)-Fe(1) bond length is 1.02 Å. Fe(1) is bonded in a distorted single-bond geometry to one Mo(1) atom. In each LiFe1 cluster, Li(1) is bonded in a distorted single-bond geometry to one Fe(2) atom. The Li(1)-Fe(2) bond length is 0.98 Å. Fe(2) is bonded in a distorted single-bond geometry to one Li(1) atom.