data_Li2TaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TaRu
_chemical_formula_sum   'Li2 Ta1 Ru1'
_cell_volume   55.22
_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  0.65  0.65  0.98  1.0
  Li  Li1  1  0.65  0.65  0.11  1.0
  Ta  Ta3  1  0.0  0.0  0.54  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_Li2TaRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TaRu
_chemical_formula_sum   'Li4 Ta2 Ru2'
_cell_volume   110.44
_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  0.15  0.5  0.11  1.0
  Li  Li1  2  0.15  0.5  0.98  1.0
  Ta  Ta2  2  0.0  0.0  0.54  1.0
  Ru  Ru3  2  0.0  0.0  0.0  1.0

Li Li Ta Ru
Li2TaRu crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted L-shaped geometry to one Li(2) and four equivalent Ru(1) atoms. The Li(1)-Li(2) bond length is 0.68 Å. There are a spread of Li(1)-Ru(1) bond distances ranging from 1.65-3.02 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Li(1) and four equivalent Ru(1) atoms. There are a spread of Li(2)-Ru(1) bond distances ranging from 1.73-3.07 Å. Ta(1) is bonded in a 1-coordinate geometry to two equivalent Ru(1) atoms. There is one shorter (2.33 Å) and one longer (2.76 Å) Ta(1)-Ru(1) bond length. Ru(1) is bonded in a 10-coordinate geometry to four equivalent Li(1), four equivalent Li(2), and two equivalent Ta(1) atoms.