data_[Ca4Ce4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ce  1.1200  1.8500  1.0800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0621]
_cell_length_b [8.5126]
_cell_length_c [5.8407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaCeO3]
_chemical_formula_sum '[Ca4 Ce4 O12]'
_cell_volume [301.4084]
_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
[
  Ca  Ca0  4  0.0508  0.2500  0.9879  1.0
  Ce  Ce1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.1891  0.5699  0.1879  1.0
  O  O3  4  0.0686  0.7500  0.6302  1.0
]