data_TlPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.67
_cell_angle_alpha   99.38
_cell_angle_beta   99.38
_cell_angle_gamma   39.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Br
_chemical_formula_sum   'Tl1 Pd2 Br1'
_cell_volume   81.93
_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  0.52  0.0  0.06  1.0
  Pd  Pd1  1  0.33  0.0  0.52  1.0
  Pd  Pd2  1  0.31  0.0  0.21  1.0
  Br  Br0  1  0.81  0.0  0.72  1.0

data_TlPd2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.67
_cell_length_c   5.3
_cell_angle_alpha   99.38
_cell_angle_beta   109.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Br
_chemical_formula_sum   'Tl1 Pd2 Br1'
_cell_volume   81.93
_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  0.0  0.06  0.52  1.0
  Pd  Pd1  1  0.0  0.21  0.31  1.0
  Pd  Pd2  1  0.0  0.52  0.33  1.0
  Br  Br3  1  0.0  0.72  0.81  1.0

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