data_TmPa2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmPa2Pd
_chemical_formula_sum   'Tm1 Pa2 Pd1'
_cell_volume   92.97
_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
  Tm  Tm3  1  0.6  0.6  0.6  1.0
  Pa  Pa0  1  0.39  0.39  0.39  1.0
  Pa  Pa1  1  0.8  0.8  0.8  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_TmPa2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TmPa2Pd
_chemical_formula_sum   'Tm3 Pa6 Pd3'
_cell_volume   278.91
_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
  Tm  Tm0  3  0.0  0.0  0.4  1.0
  Pa  Pa1  3  0.0  0.0  0.2  1.0
  Pa  Pa2  3  0.0  0.0  0.61  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Tm Pa Pa Pd
Pa2TmPd crystallizes in the trigonal R3m space group. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded to one Tm(1) and three equivalent Pd(1) atoms to form distorted corner-sharing PaTmPd3 tetrahedra. The Pa(1)-Tm(1) bond length is 2.52 Å. All Pa(1)-Pd(1) bond lengths are 3.03 Å. In the second Pa site, Pa(2) is bonded in a distorted linear geometry to one Tm(1) and four equivalent Pd(1) atoms. The Pa(2)-Tm(1) bond length is 2.52 Å. There is one shorter (2.52 Å) and three longer (3.36 Å) Pa(2)-Pd(1) bond lengths. Tm(1) is bonded in a 5-coordinate geometry to one Pa(1), one Pa(2), and three equivalent Pd(1) atoms. All Tm(1)-Pd(1) bond lengths are 3.07 Å. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Pa(1), four equivalent Pa(2), and three equivalent Tm(1) atoms.