data_TiMn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   8.01
_cell_angle_alpha   21.94
_cell_angle_beta   21.94
_cell_angle_gamma   21.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Se
_chemical_formula_sum   'Ti1 Mn2 Se1'
_cell_volume   62.94
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.0  0.0  0.79  1.0
  Mn  Mn1  1  0.0  0.0  0.67  1.0
  Se  Se2  1  0.0  0.0  0.73  1.0

data_TiMn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   102.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiMn2Se
_chemical_formula_sum   'Ti2 Mn4 Se2'
_cell_volume   125.88
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.21  1.0
  Mn  Mn2  2  0.0  0.0  0.33  1.0
  Se  Se3  2  0.0  0.0  0.27  1.0

Ti Mn Mn Se
Ti Mn Mn Se 0 1 o o - 1 3 o o o 2 3 o o o 
TiMn2Se is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiMn2Se clusters. Ti(1) is bonded in a single-bond geometry to one Mn(1) atom. The Ti(1)-Mn(1) bond length is 1.71 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a single-bond geometry to one Ti(1) and one Se(1) atom. The Mn(1)-Se(1) bond length is 0.48 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Se(1) atom. The Mn(2)-Se(1) bond length is 0.48 Å. Se(1) is bonded in a linear geometry to one Mn(1) and one Mn(2) atom.