data_[Pr16Ge4Se8]
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 [Cmcm]
_cell_length_a [4.2193]
_cell_length_b [13.8016]
_cell_length_c [14.1962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr4GeSe2]
_chemical_formula_sum '[Pr16 Ge4 Se8]'
_cell_volume [826.6925]
_cell_formula_units_Z [4]
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  0.0000  0.2188  0.6266  1.0
  Pr  Pr1  4  0.0000  0.0500  0.2500  1.0
  Pr  Pr2  4  0.0000  0.5000  0.0000  1.0
  Ge  Ge3  4  0.0000  0.3963  0.2500  1.0
  Se  Se4  8  0.0000  0.1403  0.0634  1.0
]