data_CeP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeP3
_chemical_formula_sum   'Ce2 P6'
_cell_volume   143.84
_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  0.8  0.62  0.96  1.0
  Ce  Ce1  1  0.0  0.24  0.32  1.0
  P  P2  1  0.27  0.73  0.32  1.0
  P  P3  1  0.34  0.73  0.32  1.0
  P  P4  1  0.8  0.39  0.32  1.0
  P  P5  1  0.53  0.12  0.96  1.0
  P  P6  1  0.47  0.12  0.96  1.0
  P  P7  1  0.0  0.47  0.96  1.0

data_CeP3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.28
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeP3
_chemical_formula_sum   'Ce2 P6'
_cell_volume   143.84
_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  0.18  0.6  0.81  1.0
  P  P1  2  0.18  0.4  0.96  1.0
  P  P2  2  0.18  0.87  0.3  1.0
  P  P3  2  0.18  0.94  0.3  1.0

Ce Ce P P P P P P
Ce Ce P P P P P P 0 7 + o o 1 4 - o o 2 3 o o o 5 6 o o o 