data_TbPaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbPaTc2
_chemical_formula_sum   'Tb1 Pa1 Tc2'
_cell_volume   80.89
_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
  Tb  Tb1  1  0.0  0.0  0.0  1.0
  Pa  Pa0  1  0.43  0.43  0.43  1.0
  Tc  Tc2  1  0.15  0.15  0.15  1.0
  Tc  Tc3  1  0.72  0.72  0.72  1.0

data_TbPaTc2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TbPaTc2
_chemical_formula_sum   'Tb3 Pa3 Tc6'
_cell_volume   242.67
_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
  Tb  Tb0  3  0.0  0.0  0.0  1.0
  Pa  Pa1  3  0.0  0.0  0.57  1.0
  Tc  Tc2  3  0.0  0.0  0.28  1.0
  Tc  Tc3  3  0.0  0.0  0.85  1.0

Tb Pa Tc Tc
Tb Pa Tc Tc 0 2 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 3 - - - 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o - - 2 3 - o - 2 3 - - o 
PaTbTc2 is Heusler structured and crystallizes in the trigonal R3m space group. Pa(1) is bonded in a 11-coordinate geometry to three equivalent Tb(1), four equivalent Tc(1), and four equivalent Tc(2) atoms. All Pa(1)-Tb(1) bond lengths are 3.04 Å. There are three shorter (2.86 Å) and one longer (3.37 Å) Pa(1)-Tc(1) bond length. There are three shorter (2.86 Å) and one longer (3.37 Å) Pa(1)-Tc(2) bond length. Tb(1) is bonded in a single-bond geometry to three equivalent Pa(1), one Tc(1), and four equivalent Tc(2) atoms. The Tb(1)-Tc(1) bond length is 1.77 Å. There are three shorter (2.86 Å) and one longer (3.37 Å) Tb(1)-Tc(2) bond length. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a single-bond geometry to four equivalent Pa(1) and one Tb(1) atom. In the second Tc site, Tc(2) is bonded in a 8-coordinate geometry to four equivalent Pa(1) and four equivalent Tb(1) atoms.