data_Pd2SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.28
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   91.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2SeCl
_chemical_formula_sum   'Pd2 Se1 Cl1'
_cell_volume   74.48
_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
  Pd  Pd1  1  0.18  0.64  0.04  1.0
  Pd  Pd2  1  0.99  0.64  0.84  1.0
  Se  Se3  1  0.59  0.0  0.44  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Pd2SeCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.3
_cell_length_c   6.88
_cell_angle_alpha   91.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2SeCl
_chemical_formula_sum   'Pd2 Se1 Cl1'
_cell_volume   74.48
_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
  Pd  Pd0  1  0.36  0.01  0.16  1.0
  Pd  Pd1  1  0.36  0.82  0.96  1.0
  Se  Se2  1  0.0  0.41  0.56  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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