data_Ta2TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiRe
_chemical_formula_sum   'Ta2 Ti1 Re1'
_cell_volume   67.98
_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
  Ta  Ta1  1  0.0  0.0  0.12  1.0
  Ta  Ta2  1  0.61  0.0  0.75  1.0
  Ti  Ti3  1  0.0  0.0  0.37  1.0
  Re  Re0  1  0.61  0.0  0.3  1.0

data_Ta2TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiRe
_chemical_formula_sum   'Ta2 Ti1 Re1'
_cell_volume   67.98
_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
  Ta  Ta0  1  0.0  0.0  0.12  1.0
  Ta  Ta1  1  0.61  0.0  0.75  1.0
  Ti  Ti2  1  0.0  0.0  0.37  1.0
  Re  Re3  1  0.61  0.0  0.3  1.0

Ta Ta Ti Re
Ta Ta Ti Re 0 3 - o o 0 3 o o o 0 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 - o o 
TiTa2Re crystallizes in the triclinic P1 space group. Ti(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ta(2) and two equivalent Re(1) atoms. There is one shorter (3.58 Å) and one longer (3.81 Å) Ti(1)-Ta(2) bond length. There is one shorter (1.32 Å) and one longer (1.86 Å) Ti(1)-Re(1) bond length. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 2-coordinate geometry to two equivalent Ta(2) and two equivalent Re(1) atoms. There is one shorter (3.50 Å) and one longer (3.74 Å) Ta(1)-Ta(2) bond length. There is one shorter (1.96 Å) and one longer (2.36 Å) Ta(1)-Re(1) bond length. In the second Ta site, Ta(2) is bonded in a 10-coordinate geometry to two equivalent Ti(1), two equivalent Ta(1), and six equivalent Ta(2) atoms. There are four shorter (2.84 Å) and two longer (3.21 Å) Ta(2)-Ta(2) bond lengths. Re(1) is bonded in a 1-coordinate geometry to two equivalent Ti(1) and two equivalent Ta(1) atoms.