data_TiRe4Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRe4Se
_chemical_formula_sum   'Ti1 Re4 Se1'
_cell_volume   101.26
_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  Ti5  1  0.0  0.0  0.0  1.0
  Re  Re0  1  0.62  0.62  0.78  1.0
  Re  Re1  1  0.62  0.78  0.62  1.0
  Re  Re2  1  0.78  0.62  0.62  1.0
  Re  Re3  1  0.78  0.78  0.78  1.0
  Se  Se4  1  0.55  0.55  0.55  1.0

data_TiRe4Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiRe4Se
_chemical_formula_sum   'Ti3 Re12 Se3'
_cell_volume   303.79
_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
  Re  Re1  9  0.05  0.1  0.33  1.0
  Re  Re2  3  0.0  0.0  0.22  1.0
  Se  Se3  3  0.0  0.0  0.45  1.0

Ti Re Re Re Re Se
Ti Re Re Re Re Se 0 4 - - - 0 4 - - o 0 4 o - - 0 4 - o - 0 5 - - o 0 5 - o - 0 5 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
TiRe4Se crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 7-coordinate geometry to one Re(2) and six equivalent Re(1) atoms. The Ti(1)-Re(2) bond length is 2.88 Å. All Ti(1)-Re(1) bond lengths are 2.82 Å. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Re(2), two equivalent Re(1), and one Se(1) atom. The Re(1)-Re(2) bond length is 1.37 Å. Both Re(1)-Re(1) bond lengths are 0.79 Å. The Re(1)-Se(1) bond length is 1.67 Å. In the second Re site, Re(2) is bonded in a 7-coordinate geometry to one Ti(1), three equivalent Re(1), and three equivalent Se(1) atoms. All Re(2)-Se(1) bond lengths are 3.32 Å. Se(1) is bonded in a 3-coordinate geometry to three equivalent Re(1) and three equivalent Re(2) atoms.