data_[Pr16P16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [9.0444]
_cell_length_b [9.0444]
_cell_length_c [16.7584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [PrPO4]
_chemical_formula_sum '[Pr16 P16 O64]'
_cell_volume [1370.8670]
_cell_formula_units_Z [16]
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  0.0000  0.0000  1
  Pr  Pr1  8  0.0000  0.0000  0.2500  1
  P  P2  16  0.0393  0.2500  0.3750  1
  O  O3  32  0.0549  0.2487  0.9530  1
  O  O4  32  0.1024  0.1251  0.1262  1
]