data_TlPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   4.41
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Br
_chemical_formula_sum   'Tl1 Pd2 Br1'
_cell_volume   82.99
_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  Tl3  1  0.66  0.0  0.84  1.0
  Pd  Pd1  1  0.0  0.2  0.84  1.0
  Pd  Pd2  1  0.66  0.2  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.41
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Br
_chemical_formula_sum   'Tl1 Pd2 Br1'
_cell_volume   82.99
_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  0.66  0.0  0.84  1.0
  Pd  Pd1  1  -0.0  0.2  0.84  1.0
  Pd  Pd2  1  0.66  0.2  -0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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