data_[Pr16Ge10Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.2190]
_cell_length_b [9.2190]
_cell_length_c [9.2106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Pr8Ge5Se]
_chemical_formula_sum '[Pr16 Ge10 Se2]'
_cell_volume [782.8131]
_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  8  0.0668  0.3149  0.5616  1
  Pr  Pr1  8  0.0687  0.1828  0.1914  1
  Ge  Ge2  8  0.1255  0.2486  0.8757  1
  Ge  Ge3  2  0.0000  0.0000  0.5000  1
  Se  Se4  2  0.0000  0.5000  0.2500  1
]