data_Tl2NiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.46
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   92.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiPd
_chemical_formula_sum   'Tl2 Ni1 Pd1'
_cell_volume   73.81
_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  Tl2  1  0.45  0.73  0.98  1.0
  Tl  Tl3  1  0.52  0.73  0.57  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.86  0.0  0.28  1.0

data_Tl2NiPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.46
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   92.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2NiPd
_chemical_formula_sum   'Tl2 Ni1 Pd1'
_cell_volume   73.81
_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  Tl0  1  0.45  0.73  0.98  1.0
  Tl  Tl1  1  0.52  0.73  0.57  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.86  0.0  0.28  1.0

Tl Tl Ni Pd
Tl Tl Ni Pd 0 2 o + + 0 2 + + + 0 1 o o o 1 3 - + o 1 3 o + o 2 3 - o o 