data_[Pr12Ge5S28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2557]
_cell_length_b [11.7679]
_cell_length_c [11.8153]
_cell_angle_alpha [60.1914]
_cell_angle_beta [64.2803]
_cell_angle_gamma [89.9916]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr12Ge5S28]
_chemical_formula_sum '[Pr12 Ge5 S28]'
_cell_volume [1071.4833]
_cell_formula_units_Z [1]
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  0.1256  0.9938  0.2402  1
  Pr  Pr1  1  0.1258  0.5244  0.2204  1
  Pr  Pr2  1  0.2237  0.8109  0.6514  1
  Pr  Pr3  1  0.2362  0.2967  0.6329  1
  Pr  Pr4  1  0.3432  0.9293  0.8792  1
  Pr  Pr5  1  0.3663  0.4499  0.8645  1
  Pr  Pr6  1  0.6361  0.0497  0.1315  1
  Pr  Pr7  1  0.6517  0.5738  0.1221  1
  Pr  Pr8  1  0.7706  0.2005  0.3667  1
  Pr  Pr9  1  0.7749  0.6934  0.3457  1
  Pr  Pr10  1  0.8650  0.4959  0.7709  1
  Pr  Pr11  1  0.8771  0.9816  0.7767  1
  Ge  Ge12  1  0.0016  0.2321  0.0003  1
  Ge  Ge13  1  0.3332  0.2511  0.3255  1
  Ge  Ge14  1  0.3348  0.7434  0.3389  1
  Ge  Ge15  1  0.6663  0.3312  0.6694  1
  Ge  Ge16  1  0.6667  0.8357  0.6648  1
  S  S17  1  0.0876  0.2725  0.1445  1
  S  S18  1  0.0914  0.7807  0.1736  1
  S  S19  1  0.1030  0.2571  0.4676  1
  S  S20  1  0.1088  0.7440  0.4935  1
  S  S21  1  0.1437  0.4570  0.7708  1
  S  S22  1  0.1727  0.0049  0.7309  1
  S  S23  1  0.2378  0.1617  0.9172  1
  S  S24  1  0.2615  0.6644  0.9039  1
  S  S25  1  0.3333  0.5592  0.3341  1
  S  S26  1  0.3335  0.0613  0.3309  1
  S  S27  1  0.4103  0.9342  0.1095  1
  S  S28  1  0.4179  0.4441  0.0990  1
  S  S29  1  0.4744  0.7775  0.4283  1
  S  S30  1  0.4896  0.2922  0.3962  1
  S  S31  1  0.5181  0.4473  0.5880  1
  S  S32  1  0.5232  0.9559  0.5804  1
  S  S33  1  0.5824  0.2946  0.8989  1
  S  S34  1  0.5839  0.7979  0.8929  1
  S  S35  1  0.6603  0.1386  0.6811  1
  S  S36  1  0.6730  0.6538  0.6531  1
  S  S37  1  0.7334  0.8209  0.0949  1
  S  S38  1  0.7719  0.3010  0.0869  1
  S  S39  1  0.8322  0.4856  0.2616  1
  S  S40  1  0.8458  0.0017  0.2391  1
  S  S41  1  0.8944  0.4799  0.5249  1
  S  S42  1  0.8962  0.9854  0.5189  1
  S  S43  1  0.9058  0.7001  0.8327  1
  S  S44  1  0.9155  0.1975  0.8453  1
]