data_TlP4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP4Pd
_chemical_formula_sum   'Tl1 P4 Pd1'
_cell_volume   105.17
_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
  Tl  Tl5  1  0.62  0.62  0.62  1.0
  P  P0  1  0.68  0.81  0.68  1.0
  P  P1  1  0.81  0.68  0.68  1.0
  P  P2  1  0.81  0.81  0.81  1.0
  P  P3  1  0.68  0.68  0.81  1.0
  Pd  Pd4  1  0.0  0.0  0.0  1.0

data_TlP4Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlP4Pd
_chemical_formula_sum   'Tl3 P12 Pd3'
_cell_volume   315.51
_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
  Tl  Tl0  3  0.0  0.0  0.38  1.0
  P  P1  9  0.04  0.08  0.27  1.0
  P  P2  3  0.0  0.0  0.19  1.0
  Pd  Pd3  3  0.0  0.0  -0.0  1.0

Tl P P P P Pd
PdTlP4 crystallizes in the trigonal R3m space group. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Tl(1), one P(2), and six equivalent P(1) atoms. All Pd(1)-Tl(1) bond lengths are 3.12 Å. The Pd(1)-P(2) bond length is 2.48 Å. All Pd(1)-P(1) bond lengths are 2.99 Å. Tl(1) is bonded in a 3-coordinate geometry to three equivalent Pd(1) and three equivalent P(1) atoms. All Tl(1)-P(1) bond lengths are 1.43 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 2-coordinate geometry to two equivalent Pd(1), one Tl(1), one P(2), and two equivalent P(1) atoms. The P(1)-P(2) bond length is 1.15 Å. Both P(1)-P(1) bond lengths are 0.66 Å. In the second P site, P(2) is bonded in a distorted rectangular see-saw-like geometry to one Pd(1) and three equivalent P(1) atoms.