data_ThPa2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThPa2In
_chemical_formula_sum   'Th1 Pa2 In1'
_cell_volume   107.52
_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  0.77  0.77  0.77  1.0
  Pa  Pa1  1  0.66  0.66  0.66  1.0
  Pa  Pa2  1  0.89  0.89  0.89  1.0
  In  In0  1  0.0  0.0  0.0  1.0

data_ThPa2In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThPa2In
_chemical_formula_sum   'Th3 Pa6 In3'
_cell_volume   322.55
_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  0.23  1.0
  Pa  Pa1  3  0.0  0.0  0.11  1.0
  Pa  Pa2  3  0.0  0.0  0.34  1.0
  In  In3  3  0.0  0.0  0.0  1.0

Th Pa Pa In
Th Pa Pa In 0 1 o o o 0 2 o o o 2 3 + + + 
Pa2ThIn is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Pa2ThIn clusters. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a single-bond geometry to one Th(1) atom. The Pa(1)-Th(1) bond length is 1.48 Å. In the second Pa site, Pa(2) is bonded in a linear geometry to one Th(1) and one In(1) atom. The Pa(2)-Th(1) bond length is 1.48 Å. The Pa(2)-In(1) bond length is 1.48 Å. Th(1) is bonded in a linear geometry to one Pa(1) and one Pa(2) atom. In(1) is bonded in a single-bond geometry to one Pa(2) atom.