data_Ba3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58
_cell_length_b   8.58
_cell_length_c   8.58
_cell_angle_alpha   154.08
_cell_angle_beta   140.48
_cell_angle_gamma   47.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Re
_chemical_formula_sum   'Ba3 Re1'
_cell_volume   175.1
_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  0.92  0.0  0.37  1.0
  Ba  Ba1  1  0.0  0.9  0.48  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.84  1.0

data_Ba3Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   5.8
_cell_length_c   8.58
_cell_angle_alpha   109.76
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Re
_chemical_formula_sum   'Ba3 Re1'
_cell_volume   175.1
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.52  0.43  0.43  1.0
  Ba  Ba2  1  0.56  0.63  0.56  1.0
  Re  Re3  1  0.16  0.16  0.16  1.0

Ba Ba Ba Re
Ba Ba Ba Re 0 1 + - o 2 3 o o - 
Ba3Re crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba3Re cluster. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a single-bond geometry to one Ba(2) atom. The Ba(1)-Ba(2) bond length is 1.33 Å. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one Ba(1) and one Re(1) atom. The Ba(2)-Re(1) bond length is 2.41 Å. In the third Ba site, Ba(3) is bonded in a single-bond geometry to one Re(1) atom. The Ba(3)-Re(1) bond length is 1.36 Å. Re(1) is bonded in a distorted linear geometry to one Ba(2) and one Ba(3) atom.