data_[Ca9Pr3C12O36]
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
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [10.2199]
_cell_length_b [10.2199]
_cell_length_c [8.8005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ca3Pr(CO3)4]
_chemical_formula_sum '[Ca9 Pr3 C12 O36]'
_cell_volume [796.0272]
_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
[
  Ca  Ca0  9  0.0000  0.5327  0.0000  1
  Pr  Pr1  3  0.0000  0.0000  0.0000  1
  C  C2  9  0.0000  0.4623  0.5000  1
  C  C3  3  0.0000  0.0000  0.5000  1
  O  O4  18  0.0020  0.2053  0.8393  1
  O  O5  9  0.0000  0.5899  0.5000  1
  O  O6  9  0.0000  0.8729  0.5000  1
]