data_ThTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThTi2Si
_chemical_formula_sum   'Th1 Ti2 Si1'
_cell_volume   73.65
_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
  Th  Th1  1  0.33  0.33  0.33  1.0
  Ti  Ti2  1  0.66  0.66  0.66  1.0
  Ti  Ti3  1  0.99  0.99  0.99  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_ThTi2Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   11.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThTi2Si
_chemical_formula_sum   'Th3 Ti6 Si3'
_cell_volume   220.96
_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
  Th  Th0  3  0.0  0.0  0.67  1.0
  Ti  Ti1  3  0.0  0.0  0.01  1.0
  Ti  Ti2  3  0.0  0.0  0.34  1.0
  Si  Si3  3  0.0  0.0  -0.0  1.0

Th Ti Ti Si
Th Ti Ti Si 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - - o 0 2 - o - 0 2 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 + + + 
ThTi2Si crystallizes in the trigonal R3m space group. Th(1) is bonded in a 11-coordinate geometry to three equivalent Ti(2), four equivalent Ti(1), and four equivalent Si(1) atoms. All Th(1)-Ti(2) bond lengths are 2.72 Å. There are three shorter (2.72 Å) and one longer (3.88 Å) Th(1)-Ti(1) bond length. There are three shorter (2.72 Å) and one longer (3.77 Å) Th(1)-Si(1) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 11-coordinate geometry to four equivalent Th(1), four equivalent Ti(2), and three equivalent Si(1) atoms. There are three shorter (2.72 Å) and one longer (3.77 Å) Ti(1)-Ti(2) bond length. All Ti(1)-Si(1) bond lengths are 2.72 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to three equivalent Th(1), four equivalent Ti(1), and one Si(1) atom. The Ti(2)-Si(1) bond length is 0.11 Å. Si(1) is bonded in a single-bond geometry to four equivalent Th(1), one Ti(2), and three equivalent Ti(1) atoms.