data_PrSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   7.17
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   99.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSBr
_chemical_formula_sum   'Pr4 S4 Br4'
_cell_volume   354.85
_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  0.91  0.25  0.49  1.0
  Pr  Pr1  1  0.03  0.91  0.46  1.0
  Pr  Pr2  1  0.43  0.84  0.94  1.0
  Pr  Pr3  1  0.5  0.33  0.01  1.0
  S  S4  1  0.01  0.85  0.9  1.0
  S  S5  1  0.92  0.31  0.05  1.0
  S  S6  1  0.33  0.44  0.53  1.0
  S  S7  1  0.61  0.73  0.42  1.0
  Br  Br8  1  0.67  0.75  0.94  1.0
  Br  Br9  1  0.26  0.41  0.01  1.0
  Br  Br10  1  0.67  0.34  0.48  1.0
  Br  Br11  1  0.27  0.83  0.47  1.0

data_PrSBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.05
_cell_length_b   7.12
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.71
_symmetry_Int_Tables_number   2
_chemical_formula_structural   PrSBr
_chemical_formula_sum   'Pr4 S4 Br4'
_cell_volume   354.85
_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  0.01  0.44  0.17  1.0
  Pr  Pr1  2  0.46  0.96  0.75  1.0
  S  S2  2  0.05  0.86  0.35  1.0
  S  S3  2  0.42  0.54  0.77  1.0
  Br  Br4  2  0.01  0.2  0.25  1.0
  Br  Br5  2  0.47  0.2  0.67  1.0

Pr Pr Pr Pr S S S S Br Br Br Br
Pr Pr Pr Pr S S S S Br Br Br Br 0 10 o o o 0 5 o o o 0 6 + o o 1 11 o o o 1 4 o o o 1 7 - o o 2 8 o o o 2 4 o o o 3 9 o o o 3 5 o o o 4 8 - o o 5 9 + o o 6 11 o o o 6 10 o o o 6 7 o o o 7 11 o o o 7 10 o o o 