data_CdPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   10.84
_cell_length_c   27.39
_cell_angle_alpha   90.0
_cell_angle_beta   94.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPS3
_chemical_formula_sum   'Cd4 P4 S12'
_cell_volume   1853.86
_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
  Cd  Cd0  1  0.47  0.68  0.17  1.0
  Cd  Cd1  1  0.47  0.01  0.17  1.0
  Cd  Cd2  1  0.97  0.51  0.17  1.0
  Cd  Cd3  1  0.97  0.18  0.17  1.0
  P  P4  1  0.99  0.85  0.21  1.0
  P  P5  1  0.49  0.35  0.21  1.0
  P  P6  1  0.46  0.35  0.13  1.0
  P  P7  1  0.96  0.85  0.13  1.0
  S  S8  1  0.18  0.35  0.23  1.0
  S  S9  1  0.15  0.69  0.23  1.0
  S  S10  1  0.15  0.0  0.23  1.0
  S  S11  1  0.68  0.85  0.23  1.0
  S  S12  1  0.65  0.5  0.23  1.0
  S  S13  1  0.65  0.19  0.23  1.0
  S  S14  1  0.3  0.5  0.11  1.0
  S  S15  1  0.3  0.19  0.11  1.0
  S  S16  1  0.27  0.85  0.11  1.0
  S  S17  1  0.8  0.69  0.11  1.0
  S  S18  1  0.8  0.0  0.11  1.0
  S  S19  1  0.77  0.35  0.11  1.0

Cd Cd P P S S S S S S 0 7 o o o 0 9 o o o 0 5 o o o 0 6 - o o 0 8 - o o 0 4 o o o 1 9 o + o 1 6 o o o 1 8 o o o 1 7 o o o 1 4 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 o o o 2 6 o - o 3 8 o o o 3 7 + - o 3 9 o o o 
data_CdPS3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.26
_cell_length_b   10.84
_cell_length_c   27.39
_cell_angle_alpha   90.0
_cell_angle_beta   94.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   CdPS3
_chemical_formula_sum   'Cd4 P4 S12'
_cell_volume   1853.86
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.33  0.0  1.0
  P  P1  4  0.01  0.0  0.04  1.0
  S  S2  8  0.18  0.16  0.06  1.0
  S  S3  4  0.21  0.5  0.06  1.0

Cd Cd Cd Cd P P P P S S S S S S S S S S S S