data_[Pr3Mn21O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7502]
_cell_length_b [10.7502]
_cell_length_c [6.5599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [PrMn7O12]
_chemical_formula_sum '[Pr3 Mn21 O36]'
_cell_volume [656.5356]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  9  0.0000  0.5000  0.0000  1.0
  Mn  Mn2  9  0.0000  0.5000  0.5000  1.0
  Mn  Mn3  3  0.0000  0.0000  0.5000  1.0
  O  O4  18  0.0084  0.8553  0.6769  1.0
  O  O5  18  0.0457  0.7795  0.0850  1.0
]