data_LiTa2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   4.42
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   99.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Re
_chemical_formula_sum   'Li1 Ta2 Re1'
_cell_volume   65.68
_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
  Ta  Ta2  1  0.01  0.21  0.03  1.0
  Ta  Ta3  1  0.83  0.21  0.41  1.0
  Re  Re1  1  0.92  0.0  0.72  1.0

data_LiTa2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.42
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   99.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTa2Re
_chemical_formula_sum   'Li1 Ta2 Re1'
_cell_volume   65.68
_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
  Ta  Ta1  1  0.01  0.21  0.03  1.0
  Ta  Ta2  1  0.83  0.21  0.41  1.0
  Re  Re3  1  0.92  0.0  0.72  1.0

Li Ta Ta Re
Li Ta Ta Re 0 1 o o o 0 3 - o - 1 2 - o o 2 3 o o o 
LiTa2Re crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiTa2Re cluster. Li(1) is bonded in a distorted water-like geometry to one Ta(1) and one Re(1) atom. The Li(1)-Ta(1) bond length is 0.95 Å. The Li(1)-Re(1) bond length is 1.53 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to one Li(1) atom. In the second Ta site, Ta(2) is bonded in a distorted single-bond geometry to one Re(1) atom. The Ta(2)-Re(1) bond length is 1.93 Å. Re(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Ta(2) atom.