data_Ti3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Mn
_chemical_formula_sum   'Ti6 Mn2'
_cell_volume   120.53
_cell_formula_units_Z   2
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
  Ti  Ti2  1  0.85  0.89  0.07  1.0
  Ti  Ti3  1  0.28  0.49  0.07  1.0
  Ti  Ti4  1  0.85  0.11  0.02  1.0
  Ti  Ti5  1  0.72  0.89  0.07  1.0
  Ti  Ti6  1  0.28  0.51  0.02  1.0
  Ti  Ti7  1  0.72  0.11  0.02  1.0
  Mn  Mn0  1  0.28  0.88  0.02  1.0
  Mn  Mn1  1  0.28  0.12  0.07  1.0

data_Ti3Mn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.09
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   107.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3Mn
_chemical_formula_sum   'Ti6 Mn2'
_cell_volume   120.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ti  Ti0  2  0.02  0.0  0.49  1.0
  Ti  Ti1  2  0.02  0.57  0.89  1.0
  Ti  Ti2  2  0.02  0.43  0.89  1.0
  Mn  Mn3  2  0.02  0.0  0.12  1.0

Ti Ti Ti Ti Ti Ti Mn Mn
Ti Ti Ti Ti Ti Ti Mn Mn 0 3 o o o 1 4 o o o 2 5 o o o 6 7 o + o 
(Ti)3Mn crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one manganese molecule, one titanium molecule, and one Ti cluster. In the Ti cluster, there are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to two equivalent Ti(3) atoms. There is one shorter (0.74 Å) and one longer (1.22 Å) Ti(1)-Ti(3) bond length. In the second Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. The Ti(3)-Ti(3) bond length is 1.22 Å.