data_ThMn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThMn2Bi
_chemical_formula_sum   'Th1 Mn2 Bi1'
_cell_volume   81.33
_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  Th3  1  0.44  0.44  0.44  1.0
  Mn  Mn1  1  0.72  0.72  0.72  1.0
  Mn  Mn2  1  0.16  0.16  0.16  1.0
  Bi  Bi0  1  0.0  0.0  0.0  1.0

data_ThMn2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThMn2Bi
_chemical_formula_sum   'Th3 Mn6 Bi3'
_cell_volume   243.98
_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  0.56  1.0
  Mn  Mn1  3  0.0  0.0  0.28  1.0
  Mn  Mn2  3  0.0  0.0  0.84  1.0
  Bi  Bi3  3  0.0  0.0  -0.0  1.0

Th Mn Mn Bi
ThMn2Bi is Heusler structured and crystallizes in the trigonal R3m space group. Th(1) is bonded in a 11-coordinate geometry to four equivalent Mn(1), four equivalent Mn(2), and three equivalent Bi(1) atoms. There are three shorter (2.88 Å) and one longer (3.34 Å) Th(1)-Mn(1) bond length. There are three shorter (2.88 Å) and one longer (3.34 Å) Th(1)-Mn(2) bond length. All Th(1)-Bi(1) bond lengths are 3.08 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Bi(1) atoms. There are three shorter (2.88 Å) and one longer (3.34 Å) Mn(1)-Bi(1) bond length. In the second Mn site, Mn(2) is bonded in a single-bond geometry to four equivalent Th(1) and one Bi(1) atom. The Mn(2)-Bi(1) bond length is 1.88 Å. Bi(1) is bonded in a single-bond geometry to three equivalent Th(1), one Mn(2), and four equivalent Mn(1) atoms.