data_PdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.56
_cell_length_c   35.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdS2
_chemical_formula_sum   'Pd2 S4'
_cell_volume   1077.98
_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  0.5  0.5  0.14  1.0
  Pd  Pd1  1  0.0  0.0  0.14  1.0
  S  S2  1  0.6  0.11  0.16  1.0
  S  S3  1  0.1  0.39  0.12  1.0
  S  S4  1  0.9  0.61  0.16  1.0
  S  S5  1  0.4  0.89  0.12  1.0

Pd Pd S S S S 0 3 o o o 0 5 o o o 0 2 o o o 0 4 o o o 1 4 - - o 1 2 - o o 1 5 o - o 1 3 o o o 2 5 o - o 3 4 - o o 
data_PdS2
_symmetry_space_group_name_H-M   P2_1/c
_cell_length_a   35.61
_cell_length_b   5.44
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   14
_chemical_formula_structural   PdS2
_chemical_formula_sum   'Pd2 S4'
_cell_volume   1077.98
_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, y+1/2, -z+1/2'
  4  'x, -y+1/2, z+1/2'
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  0.0  0.0  0.0  1.0
  S  S1  4  0.02  0.6  0.11  1.0
