data_[Pr8Se6O20F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1998]
_cell_length_b [8.4407]
_cell_length_c [11.8770]
_cell_angle_alpha [98.6737]
_cell_angle_beta [107.6439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr4Se3(O5F3)2]
_chemical_formula_sum '[Pr8 Se6 O20 F12]'
_cell_volume [679.1623]
_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  0.1514  0.6694  0.4254  1
  Pr  Pr1  1  0.2829  0.1683  0.4295  1
  Pr  Pr2  1  0.2838  0.9734  0.7389  1
  Pr  Pr3  1  0.4512  0.4651  0.7415  1
  Pr  Pr4  1  0.5488  0.5351  0.2602  1
  Pr  Pr5  1  0.7087  0.0324  0.2552  1
  Pr  Pr6  1  0.7237  0.8327  0.5728  1
  Pr  Pr7  1  0.8484  0.3291  0.5731  1
  Se  Se8  1  0.0175  0.3613  0.1874  1
  Se  Se9  1  0.1657  0.8615  0.1835  1
  Se  Se10  1  0.3926  0.2470  0.0034  1
  Se  Se11  1  0.6150  0.7460  0.9990  1
  Se  Se12  1  0.8243  0.1369  0.8127  1
  Se  Se13  1  0.9828  0.6282  0.8116  1
  O  O14  1  0.0222  0.8039  0.7646  1
  O  O15  1  0.0388  0.8988  0.2931  1
  O  O16  1  0.1134  0.4884  0.7448  1
  O  O17  1  0.2456  0.0833  0.9584  1
  O  O18  1  0.2479  0.4011  0.2931  1
  O  O19  1  0.2559  0.6920  0.2367  1
  O  O20  1  0.2928  0.4245  0.0380  1
  O  O21  1  0.3574  0.0052  0.2559  1
  O  O22  1  0.4190  0.7595  0.8745  1
  O  O23  1  0.4599  0.2543  0.8734  1
  O  O24  1  0.5469  0.7452  0.1221  1
  O  O25  1  0.5861  0.2488  0.1243  1
  O  O26  1  0.6341  0.9861  0.7431  1
  O  O27  1  0.7106  0.5860  0.9604  1
  O  O28  1  0.7367  0.3081  0.7679  1
  O  O29  1  0.7541  0.6033  0.7092  1
  O  O30  1  0.7549  0.9236  0.0409  1
  O  O31  1  0.8875  0.5050  0.2561  1
  O  O32  1  0.9614  0.0978  0.7145  1
  O  O33  1  0.9783  0.1954  0.2361  1
  F  F34  1  0.0414  0.8679  0.5569  1
  F  F35  1  0.1513  0.4182  0.5036  1
  F  F36  1  0.2934  0.2021  0.6462  1
  F  F37  1  0.3504  0.9208  0.5046  1
  F  F38  1  0.3520  0.7037  0.6459  1
  F  F39  1  0.4885  0.6330  0.4475  1
  F  F40  1  0.5171  0.3617  0.5514  1
  F  F41  1  0.6408  0.2935  0.3563  1
  F  F42  1  0.6443  0.0821  0.4884  1
  F  F43  1  0.7150  0.8000  0.3550  1
  F  F44  1  0.8460  0.5833  0.4953  1
  F  F45  1  0.9710  0.1343  0.4498  1
]