data_Pd3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   3.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3S
_chemical_formula_sum   'Pd6 S2'
_cell_volume   122.91
_cell_formula_units_Z   2
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  0.0  0.86  0.92  1.0
  Pd  Pd1  1  0.41  0.3  0.92  1.0
  Pd  Pd2  1  0.59  0.3  0.92  1.0
  Pd  Pd3  1  0.02  0.37  0.97  1.0
  Pd  Pd4  1  0.61  0.93  0.97  1.0
  Pd  Pd5  1  0.43  0.93  0.97  1.0
  S  S6  1  0.0  0.49  0.97  1.0
  S  S7  1  0.02  0.74  0.92  1.0

data_Pd3S
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.89
_cell_length_b   6.04
_cell_length_c   6.04
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pd3S
_chemical_formula_sum   'Pd6 S2'
_cell_volume   122.91
_cell_formula_units_Z   2
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  0.47  0.4  0.19  1.0
  Pd  Pd1  2  0.47  0.58  0.19  1.0
  Pd  Pd2  2  0.47  0.99  0.74  1.0
  S  S3  2  0.47  0.01  0.63  1.0

Pd Pd Pd Pd Pd Pd S S