data_[Ca6Pr18O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1124]
_cell_length_b [10.1124]
_cell_length_c [11.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaPr3O6]
_chemical_formula_sum '[Ca6 Pr18 O36]'
_cell_volume [1047.9987]
_cell_formula_units_Z [6]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Ca  Ca1  3  0.0000  0.0000  0.5000  1
  Pr  Pr2  18  0.0397  0.7735  0.7091  1
  O  O3  18  0.0281  0.8432  0.3693  1
  O  O4  18  0.0283  0.8057  0.9055  1
]