data_CdPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   27.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPS3
_chemical_formula_sum   'Cd2 P2 S6'
_cell_volume   917.3
_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
  Cd  Cd0  1  0.0  0.0  0.27  1.0
  Cd  Cd1  1  0.33  0.67  0.27  1.0
  P  P2  1  0.67  0.33  0.23  1.0
  P  P3  1  0.67  0.33  0.31  1.0
  S  S4  1  0.35  0.02  0.21  1.0
  S  S5  1  0.67  0.02  0.34  1.0
  S  S6  1  0.35  0.33  0.34  1.0
  S  S7  1  0.98  0.34  0.21  1.0
  S  S8  1  0.66  0.65  0.21  1.0
  S  S9  1  0.98  0.65  0.34  1.0

Cd Cd P P S S S S S S 0 8 - - o 0 7 - o o 0 5 - o o 0 9 - - o 0 4 o o o 0 6 o o o 1 7 - o o 1 9 - o o 1 4 o + o 1 8 o o o 1 6 o o o 1 5 o + o 2 4 o o o 2 8 o o o 2 7 o o o 2 3 o o o 3 6 o o o 3 5 o o o 3 9 o o o 
data_CdPS3
_symmetry_space_group_name_H-M   P-31m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   27.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   162
_chemical_formula_structural   CdPS3
_chemical_formula_sum   'Cd2 P2 S6'
_cell_volume   917.3
_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  '-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
  Cd  Cd0  2  0.33  0.67  0.0  1.0
  P  P1  2  0.0  0.0  0.04  1.0
  S  S2  6  0.0  0.31  0.94  1.0
