data_[Pr4Re12O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4443]
_cell_length_b [7.4962]
_cell_length_c [16.1791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrRe3O16]
_chemical_formula_sum '[Pr4 Re12 O64]'
_cell_volume [1385.1123]
_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  4  0.2058  0.1035  0.6581  1
  Re  Re1  4  0.0573  0.6194  0.6636  1
  Re  Re2  4  0.1429  0.6292  0.9217  1
  Re  Re3  4  0.4367  0.7234  0.0705  1
  O  O4  4  0.0023  0.1686  0.9341  1
  O  O5  4  0.0108  0.1063  0.5889  1
  O  O6  4  0.0563  0.1123  0.7680  1
  O  O7  4  0.1334  0.0852  0.1620  1
  O  O8  4  0.1544  0.7055  0.1933  1
  O  O9  4  0.1770  0.6483  0.4070  1
  O  O10  4  0.1983  0.5522  0.0216  1
  O  O11  4  0.1992  0.5045  0.8435  1
  O  O12  4  0.2590  0.2141  0.0300  1
  O  O13  4  0.3247  0.0132  0.7989  1
  O  O14  4  0.3509  0.5859  0.5799  1
  O  O15  4  0.3859  0.5530  0.1380  1
  O  O16  4  0.4172  0.2254  0.9010  1
  O  O17  4  0.4230  0.2071  0.2147  1
  O  O18  4  0.4265  0.6548  0.9676  1
  O  O19  4  0.4821  0.7144  0.7802  1
]