data_CeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18
_cell_length_b   8.18
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeBr3
_chemical_formula_sum   'Ce2 Br6'
_cell_volume   252.17
_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  Ce0  1  0.0  0.72  0.09  1.0
  Ce  Ce1  1  0.09  0.36  0.27  1.0
  Br  Br2  1  0.13  0.95  0.27  1.0
  Br  Br3  1  0.96  0.13  0.09  1.0
  Br  Br4  1  0.35  0.63  0.09  1.0
  Br  Br5  1  0.73  0.45  0.27  1.0
  Br  Br6  1  0.95  0.32  0.09  1.0
  Br  Br7  1  0.14  0.76  0.27  1.0

data_CeBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.36
_cell_length_b   8.18
_cell_length_c   8.18
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeBr3
_chemical_formula_sum   'Ce2 Br6'
_cell_volume   252.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.09  0.04  0.32  1.0
  Br  Br1  2  0.09  0.09  0.91  1.0
  Br  Br2  2  0.09  0.09  0.72  1.0
  Br  Br3  2  0.09  0.69  0.41  1.0

Ce Ce Br Br Br Br Br Br