data_TiNbMoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbMoSe
_chemical_formula_sum   'Ti1 Nb1 Mo1 Se1'
_cell_volume   65.7
_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  Ti0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.2  0.2  0.2  1.0
  Mo  Mo2  1  0.6  0.6  0.6  1.0
  Se  Se3  1  0.8  0.8  0.8  1.0

data_TiNbMoSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiNbMoSe
_chemical_formula_sum   'Ti3 Nb3 Mo3 Se3'
_cell_volume   197.11
_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
  Nb  Nb1  3  0.0  0.0  0.8  1.0
  Mo  Mo2  3  0.0  0.0  0.4  1.0
  Se  Se3  3  0.0  0.0  0.2  1.0

Ti Nb Mo Se
Ti Nb Mo Se 0 3 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
TiNbMoSe crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted single-bond geometry to one Nb(1), three equivalent Mo(1), and one Se(1) atom. The Ti(1)-Nb(1) bond length is 2.25 Å. All Ti(1)-Mo(1) bond lengths are 2.71 Å. The Ti(1)-Se(1) bond length is 2.17 Å. Nb(1) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Mo(1), and three equivalent Se(1) atoms. All Nb(1)-Mo(1) bond lengths are 2.71 Å. All Nb(1)-Se(1) bond lengths are 2.71 Å. Mo(1) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Nb(1), and four equivalent Se(1) atoms. There is one shorter (2.25 Å) and three longer (2.99 Å) Mo(1)-Se(1) bond lengths. Se(1) is bonded in a 5-coordinate geometry to one Ti(1), three equivalent Nb(1), and four equivalent Mo(1) atoms.