data_Ce2AlO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2AlO4
_chemical_formula_sum   'Ce4 Al2 O8'
_cell_volume   211.07
_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
  Ce  Ce2  1  0.54  0.54  0.91  1.0
  Ce  Ce3  1  0.91  0.91  0.91  1.0
  Ce  Ce4  1  0.91  0.54  0.54  1.0
  Ce  Ce5  1  0.54  0.91  0.54  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.36  0.36  0.36  1.0
  O  O6  1  0.78  0.78  0.4  1.0
  O  O7  1  0.04  0.41  0.04  1.0
  O  O8  1  0.41  0.41  0.41  1.0
  O  O9  1  0.41  0.04  0.04  1.0
  O  O10  1  0.4  0.4  0.4  1.0
  O  O11  1  0.4  0.78  0.78  1.0
  O  O12  1  0.78  0.4  0.78  1.0
  O  O13  1  0.04  0.04  0.41  1.0

data_Ce2AlO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   16.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ce2AlO4
_chemical_formula_sum   'Ce12 Al6 O24'
_cell_volume   633.21
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.09  0.55  0.0  1.0
  Ce  Ce1  3  0.0  0.0  0.09  1.0
  Al  Al2  3  0.0  0.0  0.0  1.0
  Al  Al3  3  0.0  0.0  0.64  1.0
  O  O4  9  0.08  0.54  0.5  1.0
  O  O5  9  0.21  0.42  0.02  1.0
  O  O6  3  0.0  0.0  0.59  1.0
  O  O7  3  0.0  0.0  0.6  1.0

Ce Ce Ce Ce Al Al O O O O O O O O
Ce Ce Ce Ce Al Al O O O O O O O O 0 11 o o o 0 12 o o o 1 4 + + + 1 7 + o + 1 9 o + + 1 13 + + o 2 12 o o o 2 6 o o o 3 11 o o o 3 6 o o o 4 7 o o o 4 9 o o o 4 13 o o o 5 10 o o o 6 13 + + o 7 12 - o - 7 13 o o o 7 9 o o o 8 10 o o o 9 11 o - - 9 13 o o o 