data_[Ce3Zr1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8047]
_cell_length_b [3.8047]
_cell_length_c [10.8524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ce3ZrO8]
_chemical_formula_sum '[Ce3 Zr1 O8]'
_cell_volume [157.0953]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  2  0.5000  0.5000  0.2549  1.0
  Ce  Ce1  1  0.0000  0.0000  0.0000  1.0
  Zr  Zr2  1  0.0000  0.0000  0.5000  1.0
  O  O3  2  0.0000  0.5000  0.1197  1.0
  O  O4  2  0.0000  0.5000  0.3720  1.0
  O  O5  2  0.0000  0.5000  0.6052  1.0
  O  O6  2  0.0000  0.5000  0.8647  1.0
]