data_Li3Mo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37
_cell_length_b   7.37
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mo5
_chemical_formula_sum   'Li6 Mo10'
_cell_volume   227.14
_cell_formula_units_Z   2
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  0.49  0.61  0.62  1.0
  Li  Li1  1  0.82  0.77  0.21  1.0
  Li  Li2  1  0.18  0.77  0.62  1.0
  Li  Li3  1  0.02  0.0  0.62  1.0
  Li  Li4  1  0.35  0.0  0.21  1.0
  Li  Li5  1  0.51  0.61  0.21  1.0
  Mo  Mo6  1  0.69  0.13  0.41  1.0
  Mo  Mo7  1  0.0  0.26  0.0  1.0
  Mo  Mo8  1  0.0  0.26  0.41  1.0
  Mo  Mo9  1  0.69  0.13  0.0  1.0
  Mo  Mo10  1  0.1  0.02  0.62  1.0
  Mo  Mo11  1  0.21  0.37  0.21  1.0
  Mo  Mo12  1  0.79  0.37  0.62  1.0
  Mo  Mo13  1  0.8  0.0  0.62  1.0
  Mo  Mo14  1  0.58  0.0  0.21  1.0
  Mo  Mo15  1  0.9  0.02  0.21  1.0

data_Li3Mo5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   7.37
_cell_length_c   7.37
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mo5
_chemical_formula_sum   'Li6 Mo10'
_cell_volume   227.14
_cell_formula_units_Z   2
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  0.21  0.35  0.0  1.0
  Li  Li1  1  0.21  0.51  0.61  1.0
  Li  Li2  1  0.21  0.82  0.77  1.0
  Li  Li3  1  0.62  0.02  0.0  1.0
  Li  Li4  1  0.62  0.18  0.77  1.0
  Li  Li5  1  0.62  0.49  0.61  1.0
  Mo  Mo6  1  0.0  0.69  0.13  1.0
  Mo  Mo7  1  0.0  0.0  0.26  1.0
  Mo  Mo8  1  0.21  0.21  0.37  1.0
  Mo  Mo9  1  0.21  0.58  0.0  1.0
  Mo  Mo10  1  0.21  0.9  0.02  1.0
  Mo  Mo11  1  0.41  0.0  0.26  1.0
  Mo  Mo12  1  0.41  0.69  0.13  1.0
  Mo  Mo13  1  0.62  0.1  0.02  1.0
  Mo  Mo14  1  0.62  0.79  0.37  1.0
  Mo  Mo15  1  0.62  0.8  0.0  1.0

Li Li Li Li Li Li Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Li Li Li Li Li Li Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 5 o o o 1 15 o + o 1 5 o o o 2 10 o + o 2 3 o + o 2 4 o + o 3 10 o o o 3 13 - o o 4 14 o o o 5 11 o o o 6 14 o o o 6 8 + o o 6 12 o o o 6 13 o o o 7 9 - o o 7 15 - o o 7 11 o o o 7 8 o o o 8 13 - o o 8 15 - o o 8 11 o o o 9 14 o o o 
Li3Mo5 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Mo(8) atom. The Li(1)-Mo(8) bond length is 2.60 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Mo(10) atom. The Li(2)-Mo(10) bond length is 1.63 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one Mo(5) and one Mo(7) atom. The Li(3)-Mo(5) bond length is 2.16 Å. The Li(3)-Mo(7) bond length is 2.92 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one Mo(2), one Mo(3), one Mo(5), and one Mo(8) atom. The Li(4)-Mo(2) bond length is 2.69 Å. The Li(4)-Mo(3) bond length is 2.20 Å. The Li(4)-Mo(5) bond length is 0.56 Å. The Li(4)-Mo(8) bond length is 1.65 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Mo(9) atom. The Li(5)-Mo(9) bond length is 1.65 Å. In the sixth Li site, Li(6) is bonded in a 1-coordinate geometry to one Mo(6) and one Mo(9) atom. The Li(6)-Mo(6) bond length is 2.04 Å. The Li(6)-Mo(9) bond length is 2.63 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 1-coordinate geometry to one Mo(3), one Mo(7), and one Mo(9) atom. The Mo(1)-Mo(3) bond length is 2.01 Å. The Mo(1)-Mo(7) bond length is 1.82 Å. The Mo(1)-Mo(9) bond length is 1.33 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one Li(4), one Mo(10), one Mo(3), one Mo(4), and one Mo(6) atom. The Mo(2)-Mo(10) bond length is 1.82 Å. The Mo(2)-Mo(3) bond length is 1.99 Å. The Mo(2)-Mo(4) bond length is 2.01 Å. The Mo(2)-Mo(6) bond length is 1.68 Å. In the third Mo site, Mo(3) is bonded in a 7-coordinate geometry to one Li(4), one Mo(1), one Mo(10), one Mo(2), one Mo(6), one Mo(7), and one Mo(8) atom. The Mo(3)-Mo(10) bond length is 1.82 Å. The Mo(3)-Mo(6) bond length is 1.68 Å. The Mo(3)-Mo(7) bond length is 2.31 Å. The Mo(3)-Mo(8) bond length is 2.00 Å. In the fourth Mo site, Mo(4) is bonded in a distorted single-bond geometry to one Mo(2) and one Mo(9) atom. The Mo(4)-Mo(9) bond length is 1.33 Å. In the fifth Mo site, Mo(5) is bonded in a single-bond geometry to one Li(3) and one Li(4) atom. In the sixth Mo site, Mo(6) is bonded in a distorted single-bond geometry to one Li(6), one Mo(2), and one Mo(3) atom. In the seventh Mo site, Mo(7) is bonded in a 2-coordinate geometry to one Li(3), one Mo(1), and one Mo(3) atom. In the eighth Mo site, Mo(8) is bonded in a distorted single-bond geometry to one Li(1), one Li(4), and one Mo(3) atom. In the ninth Mo site, Mo(9) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Mo(1), and one Mo(4) atom. In the tenth Mo site, Mo(10) is bonded in a distorted single-bond geometry to one Li(2), one Mo(2), and one Mo(3) atom.