data_Pd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   4.34
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2Se
_chemical_formula_sum   'Pd8 Se4'
_cell_volume   197.51
_cell_formula_units_Z   4
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  0.04  0.09  0.37  1.0
  Pd  Pd1  1  0.53  0.26  0.35  1.0
  Pd  Pd2  1  0.18  0.09  0.6  1.0
  Pd  Pd3  1  0.67  0.26  0.58  1.0
  Pd  Pd4  1  0.77  0.09  0.5  1.0
  Pd  Pd5  1  0.81  0.26  0.52  1.0
  Pd  Pd6  1  0.91  0.09  0.43  1.0
  Pd  Pd7  1  0.95  0.26  0.45  1.0
  Se  Se8  1  0.2  0.09  0.07  1.0
  Se  Se9  1  0.66  0.26  0.1  1.0
  Se  Se10  1  0.06  0.09  0.86  1.0
  Se  Se11  1  0.52  0.26  0.88  1.0

data_Pd2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.34
_cell_length_b   5.72
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pd2Se
_chemical_formula_sum   'Pd8 Se4'
_cell_volume   197.51
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.41  0.05  0.45  1.0
  Pd  Pd1  2  0.41  0.33  0.63  1.0
  Pd  Pd2  2  0.41  0.18  0.4  1.0
  Pd  Pd3  2  0.41  0.91  0.52  1.0
  Se  Se4  2  0.41  0.2  0.88  1.0
  Se  Se5  2  0.41  0.34  0.1  1.0

Pd Pd Pd Pd Pd Pd Pd Pd Se Se Se Se
Pd Pd Pd Pd Pd Pd Pd Pd Se Se Se Se 0 6 - o o 0 2 o o o 1 6 o o o 1 4 o o o 1 9 o o o 1 5 o o o 1 3 o o o 2 7 - o o 2 6 - o o 2 5 - o o 2 10 o o o 3 5 o o o 4 6 o o o 4 5 o o o 5 7 o o o 6 7 o o o 8 10 o o - 9 11 o o - 