data_Pr2Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   15.71
_cell_length_c   23.53
_cell_angle_alpha   100.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Br5
_chemical_formula_sum   'Pr4 Br10'
_cell_volume   1497.16
_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
  Pr  Pr0  1  0.25  0.97  0.1  1.0
  Pr  Pr1  1  0.75  0.26  0.13  1.0
  Pr  Pr2  1  0.75  0.76  0.14  1.0
  Pr  Pr3  1  0.25  0.47  0.09  1.0
  Br  Br4  1  0.25  0.15  0.18  1.0
  Br  Br5  1  0.75  0.08  0.05  1.0
  Br  Br6  1  0.75  0.85  0.04  1.0
  Br  Br7  1  0.75  0.95  0.19  1.0
  Br  Br8  1  0.25  0.38  0.19  1.0
  Br  Br9  1  0.25  0.28  0.04  1.0
  Br  Br10  1  0.25  0.77  0.23  1.0
  Br  Br11  1  0.75  0.57  0.17  1.0
  Br  Br12  1  0.25  0.66  0.06  1.0
  Br  Br13  1  0.75  0.46  1.0  1.0

Pr Pr Pr Pr Br Br Br Br Br Br Br Br Br Br 0 6 - o o 0 6 o o o 0 7 - o o 0 7 o o o 0 5 - + o 0 5 o + o 0 4 o + o 1 4 o o o 1 4 + o o 1 9 o o o 1 9 + o o 1 8 o o o 1 8 + o o 1 5 o o o 2 12 o o o 2 12 + o o 2 10 o o o 2 10 + o o 2 11 o o o 2 6 o o o 2 7 o o o 3 13 - o - 3 13 o o - 3 11 - o o 3 11 o o o 3 9 o o o 3 8 o o o 3 12 o o o 4 5 - o o 4 5 o o o 4 7 - - o 4 7 o - o 4 8 o o o 5 9 o o o 5 9 + o o 5 6 o - o 6 7 o o o 6 12 + o o 6 12 o o o 8 9 o o o 8 11 o o o 8 11 - o o 10 11 o o o 10 11 - o o 11 12 o o o 11 12 + o o 12 13 - o - 12 13 o o - 
data_Pr2Br5
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   15.71
_cell_length_b   4.12
_cell_length_c   23.53
_cell_angle_alpha   90.0
_cell_angle_beta   100.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   Pr2Br5
_chemical_formula_sum   'Pr4 Br10'
_cell_volume   1497.16
_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+1/2, -z'
  4  'x, -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
  Pr  Pr0  2  0.14  0.25  0.02  1.0
  Pr  Pr1  2  0.36  0.75  0.97  1.0
  Br  Br2  2  0.04  0.75  0.07  1.0
  Br  Br3  2  0.16  0.75  0.93  1.0
  Br  Br4  2  0.27  0.75  0.08  1.0
  Br  Br5  2  0.35  0.25  0.88  1.0
  Br  Br6  2  0.46  0.25  0.05  1.0
