data_Li2TaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.72
_cell_length_c   4.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaMo
_chemical_formula_sum   'Li2 Ta1 Mo1'
_cell_volume   55.72
_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  0.86  0.0  0.02  1.0
  Li  Li1  1  0.0  0.86  0.02  1.0
  Ta  Ta3  1  0.86  0.86  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0

data_Li2TaMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   4.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TaMo
_chemical_formula_sum   'Li4 Ta2 Mo2'
_cell_volume   111.45
_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  4  0.43  0.43  0.02  1.0
  Ta  Ta1  2  0.36  0.5  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Li Li Ta Mo
Li Li Ta Mo 0 2 o - o 0 3 + o o 1 2 - o o 1 3 o + o 
Li2TaMo is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Li2TaMo clusters. Li(1) is bonded in an L-shaped geometry to one Ta(1) and one Mo(1) atom. The Li(1)-Ta(1) bond length is 0.53 Å. The Li(1)-Mo(1) bond length is 0.53 Å. Ta(1) is bonded in an L-shaped geometry to two equivalent Li(1) atoms. Mo(1) is bonded in an L-shaped geometry to two equivalent Li(1) atoms.