data_ScTi2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   19.34
_cell_angle_beta   19.34
_cell_angle_gamma   19.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Mn
_chemical_formula_sum   'Sc1 Ti2 Mn1'
_cell_volume   67.63
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.07  1.0
  Ti  Ti3  1  0.0  0.0  0.13  1.0
  Mn  Mn0  1  0.0  0.0  0.1  1.0

data_ScTi2Mn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   2.99
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   101.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Mn
_chemical_formula_sum   'Sc2 Ti4 Mn2'
_cell_volume   135.26
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  -0.0  0.0  0.87  1.0
  Ti  Ti2  2  -0.0  0.0  0.93  1.0
  Mn  Mn3  2  -0.0  0.0  0.9  1.0

Sc Ti Ti Mn
Sc Ti Ti Mn 0 1 o o o 1 3 o o o 2 3 o o o 
ScTi2Mn is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScTi2Mn clusters. Sc(1) is bonded in a single-bond geometry to one Ti(1) atom. The Sc(1)-Ti(1) bond length is 0.61 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a linear geometry to one Sc(1) and one Mn(1) atom. The Ti(1)-Mn(1) bond length is 0.28 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Mn(1) atom. The Ti(2)-Mn(1) bond length is 0.28 Å. Mn(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom.