data_TlPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.4
_cell_length_b   9.4
_cell_length_c   9.4
_cell_angle_alpha   161.47
_cell_angle_beta   153.68
_cell_angle_gamma   32.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2
_chemical_formula_sum   'Tl2 Pd4'
_cell_volume   117.1
_cell_formula_units_Z   2
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  Tl4  1  0.0  0.07  0.83  1.0
  Tl  Tl5  1  0.51  0.07  0.2  1.0
  Pd  Pd0  1  0.51  0.93  0.31  1.0
  Pd  Pd1  1  0.0  0.21  0.73  1.0
  Pd  Pd2  1  0.51  0.93  0.63  1.0
  Pd  Pd3  1  0.0  0.21  0.4  1.0

data_TlPd2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.03
_cell_length_b   4.28
_cell_length_c   9.4
_cell_angle_alpha   103.16
_cell_angle_beta   99.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlPd2
_chemical_formula_sum   'Tl2 Pd4'
_cell_volume   117.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Tl0  2  0.07  0.82  0.07  1.0
  Pd  Pd1  2  0.03  0.43  0.17  1.0
  Pd  Pd2  2  0.36  0.76  0.5  1.0

Tl Tl Pd Pd Pd Pd
Tl Tl Pd Pd Pd Pd 0 2 - - o 0 2 o - + 0 3 o o o 0 1 o o + 1 3 o o - 1 3 + o o 1 2 o - o 4 5 o + o 4 5 + + + 