data_Pr2InCuS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57
_cell_length_b   3.93
_cell_length_c   16.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2InCuS5
_chemical_formula_sum   'Pr8 In4 Cu4 S20'
_cell_volume   763.71
_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
  Pr  Pr0  1  0.34  0.98  0.23  1.0
  Pr  Pr1  1  0.56  0.98  0.97  1.0
  Pr  Pr2  1  0.23  0.95  0.57  1.0
  Pr  Pr3  1  0.01  0.95  0.83  1.0
  Pr  Pr4  1  0.31  0.98  0.79  1.0
  Pr  Pr5  1  0.53  0.98  0.41  1.0
  Pr  Pr6  1  0.26  0.95  0.01  1.0
  Pr  Pr7  1  0.04  0.95  0.39  1.0
  In  In8  1  0.06  0.98  0.37  1.0
  In  In9  1  0.27  0.98  0.03  1.0
  In  In10  1  0.51  0.95  0.43  1.0
  In  In11  1  0.3  0.95  0.76  1.0
  Cu  Cu12  1  0.01  0.98  0.76  1.0
  Cu  Cu13  1  0.79  0.98  0.43  1.0
  Cu  Cu14  1  0.56  0.95  0.03  1.0
  Cu  Cu15  1  0.78  0.95  0.36  1.0
  S  S16  1  0.12  0.98  0.94  1.0
  S  S17  1  0.91  0.98  0.46  1.0
  S  S18  1  0.45  0.95  0.86  1.0
  S  S19  1  0.66  0.95  0.33  1.0
  S  S20  1  0.43  0.98  0.27  1.0
  S  S21  1  0.64  0.98  0.12  1.0
  S  S22  1  0.14  0.95  0.52  1.0
  S  S23  1  0.93  0.95  0.67  1.0
  S  S24  1  0.43  0.98  0.14  1.0
  S  S25  1  0.65  0.98  0.26  1.0
  S  S26  1  0.14  0.95  0.66  1.0
  S  S27  1  0.92  0.95  0.54  1.0
  S  S28  1  0.48  0.98  0.16  1.0
  S  S29  1  0.26  0.98  0.03  1.0
  S  S30  1  0.09  0.95  0.63  1.0
  S  S31  1  0.31  0.95  0.76  1.0
  S  S32  1  0.74  0.98  0.93  1.0
  S  S33  1  0.52  0.98  0.27  1.0
  S  S34  1  0.83  0.95  0.87  1.0
  S  S35  1  0.05  0.95  0.53  1.0

data_Pr2InCuS5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.93
_cell_length_b   11.57
_cell_length_c   16.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Pr2InCuS5
_chemical_formula_sum   'Pr8 In4 Cu4 S20'
_cell_volume   763.71
_cell_formula_units_Z   4
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
  Pr  Pr0  2  0.02  0.53  0.89  1.0
  Pr  Pr1  2  0.02  0.56  0.33  1.0
  Pr  Pr2  2  0.02  0.74  0.51  1.0
  Pr  Pr3  2  0.02  0.77  0.07  1.0
  In  In4  2  0.02  0.27  0.47  1.0
  In  In5  2  0.02  0.49  0.13  1.0
  Cu  Cu6  2  0.02  0.01  0.53  1.0
  Cu  Cu7  2  0.02  0.22  0.86  1.0
  S  S8  2  0.02  0.12  0.56  1.0
  S  S9  2  0.02  0.34  0.04  1.0
  S  S10  2  0.02  0.48  0.13  1.0
  S  S11  2  0.02  0.64  0.38  1.0
  S  S12  2  0.02  0.65  0.24  1.0
  S  S13  2  0.02  0.69  0.26  1.0
  S  S14  2  0.02  0.74  0.37  1.0
  S  S15  2  0.02  0.86  0.23  1.0
  S  S16  2  0.02  0.86  0.36  1.0
  S  S17  2  0.02  0.95  0.03  1.0

Pr Pr Pr Pr Pr Pr Pr Pr In In In In Cu Cu Cu Cu S S S S S S S S S S S S S S S S S S S S
Pr Pr Pr Pr Pr Pr Pr Pr In In In In Cu Cu Cu Cu S S S S S S S S S S S S S S S S S S S S 0 20 o o o 1 14 o o + 1 18 o o o 2 22 o o o 3 12 o o o 3 16 o o o 4 31 o o o 4 11 o o o 4 18 o o o 5 10 o o o 6 29 o o o 6 9 o o o 6 16 o o - 7 8 o o o 9 29 o o o 9 16 o o - 11 31 o o o 11 18 o o o 12 23 - o o 13 15 o o o 13 17 o o o 14 21 o o o 15 19 o o o 16 29 o o + 17 27 o o o 18 31 o o o 19 25 o o o 20 33 o o o 21 28 o o o 22 35 o o o 23 30 + o o 24 28 o o o 25 33 o o o 26 30 o o o 27 35 + o o 32 34 o o o 