data_LiAl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Mo
_chemical_formula_sum   'Li1 Al2 Mo1'
_cell_volume   60.4
_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  0.0  1.0
  Al  Al0  1  0.51  0.25  0.43  1.0
  Al  Al1  1  0.51  0.75  0.43  1.0
  Mo  Mo3  1  0.02  0.0  0.0  1.0

data_LiAl2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   98.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Mo
_chemical_formula_sum   'Li1 Al2 Mo1'
_cell_volume   60.4
_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  0.0  0.0  1.0
  Al  Al1  1  0.43  0.51  0.25  1.0
  Al  Al2  1  0.43  0.51  0.75  1.0
  Mo  Mo3  1  -0.0  0.02  0.0  1.0

Li Al Al Mo
LiMoAl2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a single-bond geometry to one Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. The Li(1)-Mo(1) bond length is 0.10 Å. There is one shorter (2.96 Å) and one longer (3.14 Å) Li(1)-Al(1) bond length. There is one shorter (2.69 Å) and one longer (2.89 Å) Li(1)-Al(2) bond length. Mo(1) is bonded in a single-bond geometry to one Li(1), two equivalent Al(1), and two equivalent Al(2) atoms. There is one shorter (2.69 Å) and one longer (2.89 Å) Mo(1)-Al(1) bond length. There is one shorter (2.96 Å) and one longer (3.14 Å) Mo(1)-Al(2) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. Both Al(1)-Al(1) bond lengths are 2.86 Å. There is one shorter (2.28 Å) and one longer (2.34 Å) Al(1)-Al(2) bond length. In the second Al site, Al(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent Mo(1), two equivalent Al(1), and two equivalent Al(2) atoms. Both Al(2)-Al(2) bond lengths are 2.86 Å.