data_LiMnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnMo2
_chemical_formula_sum   'Li1 Mn1 Mo2'
_cell_volume   53.63
_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
  Mn  Mn1  1  0.0  0.0  0.75  1.0
  Mo  Mo2  1  0.56  0.56  0.08  1.0
  Mo  Mo3  1  0.56  0.56  0.43  1.0

data_LiMnMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMnMo2
_chemical_formula_sum   'Li2 Mn2 Mo4'
_cell_volume   107.26
_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  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.75  1.0
  Mo  Mo2  2  0.06  0.5  0.08  1.0
  Mo  Mo3  2  0.06  0.5  0.43  1.0

Li Mn Mo Mo
LiMo2Mn crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Mn(1) atom. There are a spread of Li(1)-Mo(1) bond distances ranging from 1.99-2.51 Å. The Li(1)-Mn(1) bond length is 1.36 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Mo(2) atom. The Mo(1)-Mo(2) bond length is 1.89 Å. In the second Mo site, Mo(2) is bonded in a 5-coordinate geometry to one Mo(1) and four equivalent Mn(1) atoms. There are a spread of Mo(2)-Mn(1) bond distances ranging from 2.65-3.06 Å. Mn(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Mo(2) atoms.