data_P2Pd3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   28.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P2Pd3S8
_chemical_formula_sum   'P2 Pd3 S8'
_cell_volume   1169.88
_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
  P  P0  1  0.67  0.33  0.41  1.0
  P  P1  1  0.33  0.67  0.59  1.0
  Pd  Pd2  1  0.0  0.5  0.5  1.0
  Pd  Pd3  1  0.5  0.0  0.5  1.0
  Pd  Pd4  1  0.5  0.5  0.5  1.0
  S  S5  1  0.67  0.33  0.35  1.0
  S  S6  1  0.82  0.18  0.45  1.0
  S  S7  1  0.82  0.64  0.45  1.0
  S  S8  1  0.36  0.18  0.45  1.0
  S  S9  1  0.64  0.82  0.55  1.0
  S  S10  1  0.18  0.36  0.55  1.0
  S  S11  1  0.18  0.82  0.55  1.0
  S  S12  1  0.33  0.67  0.65  1.0

P P Pd Pd Pd S S S S S S S S 0 8 o o o 0 7 o o o 0 6 o o o 0 5 o o o 1 11 o o o 1 10 o o o 1 9 o o o 1 12 o o o 2 6 - o o 2 7 - o o 2 10 o o o 2 11 o o o 3 11 o - o 3 8 o o o 3 9 o - o 3 6 o o o 4 10 o o o 4 9 o o o 4 8 o o o 4 7 o o o 
data_P2Pd3S8
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   28.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   P2Pd3S8
_chemical_formula_sum   'P2 Pd3 S8'
_cell_volume   1169.88
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  P  P0  2  0.33  0.67  0.59  1.0
  Pd  Pd1  3  0.0  0.5  0.5  1.0
  S  S2  6  0.18  0.36  0.55  1.0
  S  S3  2  0.33  0.67  0.65  1.0
