data_CePrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   33.88
_cell_angle_beta   33.88
_cell_angle_gamma   33.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CePrO4
_chemical_formula_sum   'Ce1 Pr1 O4'
_cell_volume   87.36
_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  1  0.0  0.0  0.0  1.0
  Pr  Pr1  1  0.0  0.0  0.62  1.0
  O  O2  1  0.0  0.0  0.13  1.0
  O  O3  1  0.0  0.0  0.28  1.0
  O  O4  1  0.0  0.0  0.95  1.0
  O  O5  1  0.0  0.0  0.1  1.0

data_CePrO4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   3.97
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   109.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CePrO4
_chemical_formula_sum   'Ce2 Pr2 O8'
_cell_volume   174.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Pr  Pr1  2  0.0  0.0  0.38  1.0
  O  O2  2  0.0  0.0  0.05  1.0
  O  O3  2  0.0  0.0  0.72  1.0
  O  O4  2  0.0  0.0  0.87  1.0
  O  O5  2  0.0  0.0  0.9  1.0

Ce Pr O O O O