data_BaLiMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.55
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiMo2
_chemical_formula_sum   'Ba1 Li1 Mo2'
_cell_volume   81.61
_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
  Ba  Ba0  1  0.6  0.28  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.28  0.8  1.0
  Mo  Mo3  1  0.6  0.0  0.8  1.0

data_BaLiMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.55
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiMo2
_chemical_formula_sum   'Ba1 Li1 Mo2'
_cell_volume   81.61
_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
  Ba  Ba0  1  0.6  0.28  -0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  -0.0  0.28  0.8  1.0
  Mo  Mo3  1  0.6  0.0  0.8  1.0

Ba Li Mo Mo
Ba Li Mo Mo 0 3 o o - 0 1 + o o 0 2 + o - 1 3 - o - 1 2 o o - 2 3 - o o 
LiBaMo2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiBaMo2 cluster. Li(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Mo(2) atom. The Li(1)-Mo(1) bond length is 1.69 Å. The Li(1)-Mo(2) bond length is 1.70 Å. Ba(1) is bonded in a 2-coordinate geometry to one Mo(1) and one Mo(2) atom. The Ba(1)-Mo(1) bond length is 1.70 Å. The Ba(1)-Mo(2) bond length is 1.69 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Li(1) and one Ba(1) atom. In the second Mo site, Mo(2) is bonded in a 2-coordinate geometry to one Li(1) and one Ba(1) atom.