data_CrAg(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   10.59
_cell_length_c   25.83
_cell_angle_alpha   90.0
_cell_angle_beta   104.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAg(PS3)2
_chemical_formula_sum   'Cr2 Ag2 P4 S12'
_cell_volume   1575.31
_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
  Cr  Cr0  1  0.39  0.26  0.18  1.0
  Cr  Cr1  1  0.89  0.43  0.18  1.0
  Ag  Ag2  1  0.39  0.91  0.18  1.0
  Ag  Ag3  1  0.89  0.78  0.18  1.0
  P  P4  1  0.43  0.59  0.22  1.0
  P  P5  1  0.93  0.1  0.22  1.0
  P  P6  1  0.35  0.59  0.14  1.0
  P  P7  1  0.85  0.1  0.14  1.0
  S  S8  1  0.62  0.42  0.24  1.0
  S  S9  1  0.61  0.11  0.24  1.0
  S  S10  1  0.61  0.74  0.26  1.0
  S  S11  1  0.12  0.27  0.24  1.0
  S  S12  1  0.11  0.58  0.24  1.0
  S  S13  1  0.11  0.95  0.26  1.0
  S  S14  1  0.16  0.74  0.1  1.0
  S  S15  1  0.16  0.11  0.12  1.0
  S  S16  1  0.15  0.42  0.12  1.0
  S  S17  1  0.66  0.95  0.1  1.0
  S  S18  1  0.66  0.58  0.12  1.0
  S  S19  1  0.65  0.27  0.12  1.0

Cr Cr Ag Ag P P P P S S S S S S S S S S S S 0 15 o o o 0 16 o o o 0 11 o o o 0 9 o o o 0 19 o o o 0 8 o o o 1 19 o o o 1 8 o o o 1 18 o o o 1 16 + o o 1 11 + o o 1 12 + o o 2 14 o o o 2 3 - o o 2 3 o o o 2 15 o + o 2 13 o o o 2 10 o o o 2 17 o o o 2 9 o + o 3 18 o o o 3 10 o o o 3 17 o o o 3 14 + o o 3 12 + o o 3 13 + o o 4 12 o o o 4 6 o o o 4 8 o o o 4 10 o o o 5 7 o o o 5 9 o o o 5 13 + - o 5 11 + o o 6 16 o o o 6 14 o o o 6 18 o o o 7 17 o - o 7 19 o o o 7 15 + o o 
data_CrAg(PS3)2
_symmetry_space_group_name_H-M   P2/c
_cell_length_a   25.01
_cell_length_b   10.59
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   91.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   13
_chemical_formula_structural   CrAg(PS3)2
_chemical_formula_sum   'Cr2 Ag2 P4 S12'
_cell_volume   1575.31
_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, -z+1/2'
  4  'x, -y, 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
  Cr  Cr0  2  0.0  0.42  0.25  1.0
  Ag  Ag1  2  0.0  0.06  0.25  1.0
  P  P2  4  0.04  0.25  0.75  1.0
  S  S3  4  0.06  0.43  0.93  1.0
  S  S4  4  0.06  0.27  0.41  1.0
  S  S5  4  0.08  0.1  0.9  1.0

Cr Cr Ag Ag P P P P S S S S S S S S S S S S