data_BaLiRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   5.09
_cell_length_c   4.34
_cell_angle_alpha   90.0
_cell_angle_beta   106.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiRe2
_chemical_formula_sum   'Ba1 Li1 Re2'
_cell_volume   86.02
_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  0.41  0.0  0.08  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.69  0.54  0.43  1.0
  Re  Re3  1  0.12  0.54  0.72  1.0

data_BaLiRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.34
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiRe2
_chemical_formula_sum   'Ba1 Li1 Re2'
_cell_volume   86.02
_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  0.59  0.92  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.31  0.57  0.46  1.0
  Re  Re3  1  0.88  0.28  0.46  1.0

Ba Li Re Re
Ba Li Re Re 0 1 o o o 2 3 + o o 
LiBaRe2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and two equivalent Re(2) atoms. There is one shorter (1.58 Å) and one longer (2.54 Å) Li(1)-Ba(1) bond length. There is one shorter (2.71 Å) and one longer (3.10 Å) Li(1)-Re(2) bond length. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Re(1), and two equivalent Re(2) atoms. There is one shorter (2.84 Å) and one longer (3.22 Å) Ba(1)-Re(1) bond length. There is one shorter (2.84 Å) and one longer (3.22 Å) Ba(1)-Re(2) bond length. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and three equivalent Re(2) atoms. There are a spread of Re(1)-Re(2) bond distances ranging from 1.81-3.29 Å. In the second Re site, Re(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), and three equivalent Re(1) atoms.