data_Ba2TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25
_cell_length_b   9.25
_cell_length_c   4.14
_cell_angle_alpha   101.61
_cell_angle_beta   101.61
_cell_angle_gamma   21.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiRe
_chemical_formula_sum   'Ba2 Ti1 Re1'
_cell_volume   124.58
_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  0.24  0.0  0.63  1.0
  Ba  Ba1  1  0.11  0.0  0.41  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.67  0.0  0.02  1.0

data_Ba2TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.14
_cell_length_c   9.25
_cell_angle_alpha   101.61
_cell_angle_beta   100.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiRe
_chemical_formula_sum   'Ba2 Ti1 Re1'
_cell_volume   124.58
_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  0.41  0.11  1.0
  Ba  Ba1  1  0.0  0.63  0.24  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.02  0.67  1.0

Ba Ba Ti Re
Ba Ba Ti Re 0 1 o o o 1 2 o o o 2 3 - o o 3 3 + - o 
Ba2TiRe crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted single-bond geometry to one Ba(2) and one Re(1) atom. The Ba(1)-Ba(2) bond length is 1.34 Å. The Ba(1)-Re(1) bond length is 4.03 Å. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Ti(1) atoms. There is one shorter (1.81 Å) and one longer (2.82 Å) Ba(2)-Ti(1) bond length. Ti(1) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Re(1) atom. The Ti(1)-Re(1) bond length is 3.03 Å. Re(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ti(1), and two equivalent Re(1) atoms. Both Re(1)-Re(1) bond lengths are 3.38 Å.