data_ThTiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThTiMn2
_chemical_formula_sum   'Th1 Ti1 Mn2'
_cell_volume   65.22
_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  Th2  1  0.19  0.19  0.19  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.6  0.6  0.6  1.0
  Mn  Mn1  1  0.79  0.79  0.79  1.0

data_ThTiMn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThTiMn2
_chemical_formula_sum   'Th3 Ti3 Mn6'
_cell_volume   195.65
_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  0.81  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Mn  Mn2  3  0.0  0.0  0.21  1.0
  Mn  Mn3  3  0.0  0.0  0.4  1.0

Th Ti Mn Mn
Th Ti Mn Mn 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 - - - 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o 
ThTiMn2 crystallizes in the trigonal R3m space group. Th(1) is bonded in a 1-coordinate geometry to one Ti(1), three equivalent Mn(1), and three equivalent Mn(2) atoms. The Th(1)-Ti(1) bond length is 2.16 Å. All Th(1)-Mn(1) bond lengths are 2.72 Å. All Th(1)-Mn(2) bond lengths are 2.72 Å. Ti(1) is bonded in a 1-coordinate geometry to one Th(1), one Mn(2), and three equivalent Mn(1) atoms. The Ti(1)-Mn(2) bond length is 2.30 Å. All Ti(1)-Mn(1) bond lengths are 2.72 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to three equivalent Th(1), three equivalent Ti(1), and one Mn(2) atom. The Mn(1)-Mn(2) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to three equivalent Th(1), one Ti(1), and one Mn(1) atom.