data_[Pr6Zn22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5156]
_cell_length_b [9.0089]
_cell_length_c [13.3658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr3Zn11]
_chemical_formula_sum '[Pr6 Zn22]'
_cell_volume [543.7276]
_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  4  0.0000  0.0000  0.3008  1.0
  Pr  Pr1  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  8  0.0000  0.2810  0.1372  1.0
  Zn  Zn3  8  0.0000  0.3597  0.3385  1.0
  Zn  Zn4  4  0.0000  0.1978  0.5000  1.0
  Zn  Zn5  2  0.0000  0.5000  0.0000  1.0
]