data_TiMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnSe2
_chemical_formula_sum   'Ti1 Mn1 Se2'
_cell_volume   67.43
_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  0.23  0.23  0.23  1.0
  Se  Se1  1  0.62  0.62  0.62  1.0
  Se  Se2  1  0.85  0.85  0.85  1.0

data_TiMnSe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   11.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiMnSe2
_chemical_formula_sum   'Ti3 Mn3 Se6'
_cell_volume   202.28
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Mn  Mn1  3  0.0  0.0  0.77  1.0
  Se  Se2  3  0.0  0.0  0.15  1.0
  Se  Se3  3  0.0  0.0  0.38  1.0

Ti Mn Se Se
TiMnSe2 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Mn(1), one Se(2), and three equivalent Se(1) atoms. The Ti(1)-Mn(1) bond length is 2.58 Å. The Ti(1)-Se(2) bond length is 1.73 Å. All Ti(1)-Se(1) bond lengths are 2.70 Å. Mn(1) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Se(1), and three equivalent Se(2) atoms. All Mn(1)-Se(1) bond lengths are 2.70 Å. All Mn(1)-Se(2) bond lengths are 2.70 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Mn(1) atoms. In the second Se site, Se(2) is bonded in a single-bond geometry to one Ti(1) and three equivalent Mn(1) atoms.