data_[Ca2Ce2O8]
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 [C2/m]
_cell_length_a [6.1731]
_cell_length_b [4.3621]
_cell_length_c [6.2322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7013]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaCeO4]
_chemical_formula_sum '[Ca2 Ce2 O8]'
_cell_volume [164.3327]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Ce  Ce1  2  0.0000  0.0000  0.0000  1
  O  O2  4  0.0801  0.0000  0.4226  1
  O  O3  4  0.1519  0.5000  0.8766  1
]