data_MgAg2(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   13.71
_cell_angle_alpha   94.17
_cell_angle_beta   94.17
_cell_angle_gamma   119.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAg2(PS3)2
_chemical_formula_sum   'Mg2 Ag4 P4 S12'
_cell_volume   478.56
_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
  Mg  Mg0  1  0.72  0.15  0.17  1.0
  Mg  Mg1  1  0.71  0.85  0.39  1.0
  Ag  Ag2  1  0.76  0.48  0.21  1.0
  Ag  Ag3  1  0.66  0.52  0.35  1.0
  Ag  Ag4  1  0.67  0.48  0.13  1.0
  Ag  Ag5  1  0.76  0.52  0.43  1.0
  P  P6  1  0.74  0.21  0.53  1.0
  P  P7  1  0.69  0.79  0.04  1.0
  P  P8  1  0.68  0.21  0.26  1.0
  P  P9  1  0.75  0.79  0.31  1.0
  S  S10  1  0.04  0.03  0.13  1.0
  S  S11  1  0.38  0.97  0.43  1.0
  S  S12  1  0.37  0.03  0.65  1.0
  S  S13  1  0.05  0.97  0.91  1.0
  S  S14  1  0.71  0.81  0.93  1.0
  S  S15  1  0.71  0.19  0.63  1.0
  S  S16  1  0.72  0.81  0.41  1.0
  S  S17  1  0.7  0.19  0.15  1.0
  S  S18  1  0.94  0.61  0.48  1.0
  S  S19  1  0.48  0.39  0.08  1.0
  S  S20  1  0.49  0.61  0.86  1.0
  S  S21  1  0.94  0.39  0.7  1.0

data_MgAg2(PS3)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   13.71
_cell_angle_alpha   94.17
_cell_angle_beta   94.17
_cell_angle_gamma   119.67
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgAg2(PS3)2
_chemical_formula_sum   'Mg2 Ag4 P4 S12'
_cell_volume   478.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mg  Mg0  2  0.5  0.85  0.11  1.0
  Ag  Ag1  2  0.45  0.52  0.07  1.0
  Ag  Ag2  2  0.46  0.48  0.85  1.0
  P  P3  2  0.47  0.21  0.97  1.0
  P  P4  2  0.47  0.79  0.76  1.0
  S  S5  2  0.16  0.03  0.37  1.0
  S  S6  2  0.17  0.97  0.15  1.0
  S  S7  2  0.27  0.39  0.8  1.0
  S  S8  2  0.28  0.61  0.58  1.0
  S  S9  2  0.49  0.19  0.87  1.0
  S  S10  2  0.5  0.19  0.35  1.0

Mg Mg Ag Ag Ag Ag P P P P S S S S S S S S S S S S
Mg Mg Ag Ag Ag Ag P P P P S S S S S S S S S S S S 0 17 o o o 0 8 o o o 0 10 + o o 1 16 o o o 1 9 o o o 1 11 o o o 2 4 o o o 3 5 o o o 4 19 o o o 5 18 o o o 6 15 o o o 6 11 o - o 7 14 o o - 7 10 + + o 8 17 o o o 9 16 o o o 10 17 - o o 10 13 o - - 10 19 o o o 11 18 - o o 11 12 o + o 11 16 o o o 12 15 o o o 13 14 - o o 14 20 o o o 15 21 o o o 