data_Li2MnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   5.33
_cell_angle_alpha   91.49
_cell_angle_beta   91.49
_cell_angle_gamma   31.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnMo
_chemical_formula_sum   'Li2 Mn1 Mo1'
_cell_volume   56.0
_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  0.48  0.0  0.23  1.0
  Li  Li1  1  0.03  0.0  0.06  1.0
  Mn  Mn2  1  0.31  0.0  0.51  1.0
  Mo  Mo3  1  0.42  0.0  0.53  1.0

data_Li2MnMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.43
_cell_length_b   4.49
_cell_length_c   5.33
_cell_angle_alpha   91.49
_cell_angle_beta   90.0
_cell_angle_gamma   105.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MnMo
_chemical_formula_sum   'Li2 Mn1 Mo1'
_cell_volume   56.0
_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  0.52  0.77  1.0
  Li  Li1  1  0.0  0.97  0.94  1.0
  Mn  Mn2  1  0.0  0.69  0.49  1.0
  Mo  Mo3  1  0.0  0.58  0.47  1.0

Li Li Mn Mo
Li2MoMn crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to two equivalent Li(2), one Mo(1), and one Mn(1) atom. There is one shorter (2.21 Å) and one longer (2.65 Å) Li(1)-Li(2) bond length. The Li(1)-Mo(1) bond length is 1.60 Å. The Li(1)-Mn(1) bond length is 1.66 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms. Both Li(2)-Li(2) bond lengths are 2.43 Å. There is one shorter (2.67 Å) and one longer (3.24 Å) Li(2)-Mn(1) bond length. Mo(1) is bonded in a single-bond geometry to one Li(1) and one Mn(1) atom. The Mo(1)-Mn(1) bond length is 0.48 Å. Mn(1) is bonded in a single-bond geometry to one Li(1), two equivalent Li(2), and one Mo(1) atom.