data_[Pr6Si4S16Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Si  1.9000  1.1000  0.5400
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8080]
_cell_length_b [8.8516]
_cell_length_c [11.0053]
_cell_angle_alpha [96.8151]
_cell_angle_beta [90.0000]
_cell_angle_gamma [116.1710]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr3Si2S8Br]
_chemical_formula_sum '[Pr6 Si4 S16 Br2]'
_cell_volume [676.6352]
_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  0.0682  0.3876  0.6820  1
  Pr  Pr1  1  0.3176  0.3865  0.1832  1
  Pr  Pr2  1  0.3943  0.0061  0.7500  1
  Pr  Pr3  1  0.6074  0.0032  0.2479  1
  Pr  Pr4  1  0.6765  0.6018  0.8158  1
  Pr  Pr5  1  0.9257  0.6116  0.3132  1
  Si  Si6  1  0.3064  0.6827  0.9663  1
  Si  Si7  1  0.3680  0.6777  0.4681  1
  Si  Si8  1  0.6210  0.3221  0.5309  1
  Si  Si9  1  0.6940  0.3224  0.0260  1
  S  S10  1  0.1049  0.7132  0.8571  1
  S  S11  1  0.1406  0.4333  0.4177  1
  S  S12  1  0.2585  0.6979  0.1605  1
  S  S13  1  0.2798  0.8670  0.4484  1
  S  S14  1  0.2948  0.4341  0.9139  1
  S  S15  1  0.4005  0.2976  0.6455  1
  S  S16  1  0.4095  0.1346  0.0516  1
  S  S17  1  0.4461  0.6977  0.6596  1
  S  S18  1  0.5557  0.3029  0.3411  1
  S  S19  1  0.5900  0.8721  0.9552  1
  S  S20  1  0.6060  0.7148  0.3567  1
  S  S21  1  0.7062  0.5661  0.0878  1
  S  S22  1  0.7291  0.1358  0.5461  1
  S  S23  1  0.7410  0.2909  0.8402  1
  S  S24  1  0.8609  0.5709  0.5863  1
  S  S25  1  0.8925  0.2855  0.1434  1
  Br  Br26  1  0.0009  0.0002  0.7525  1
  Br  Br27  1  0.0112  0.0046  0.2512  1
]