data_TlPd2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPd2Cl
_chemical_formula_sum   'Tl1 Pd2 Cl1'
_cell_volume   75.11
_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  0.65  0.65  0.34  1.0
  Pd  Pd1  1  0.65  0.65  0.07  1.0
  Pd  Pd2  1  0.0  0.0  0.66  1.0
  Cl  Cl0  1  0.0  0.0  0.26  1.0

data_TlPd2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlPd2Cl
_chemical_formula_sum   'Tl2 Pd4 Cl2'
_cell_volume   150.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.15  0.5  0.34  1.0
  Pd  Pd1  2  0.0  0.0  0.66  1.0
  Pd  Pd2  2  0.15  0.5  0.07  1.0
  Cl  Cl3  2  0.0  0.0  0.26  1.0

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