data_CeMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68
_cell_length_b   6.68
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMo3
_chemical_formula_sum   'Ce2 Mo6'
_cell_volume   172.14
_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  0.86  0.11  1.0
  Ce  Ce1  1  0.34  0.93  0.34  1.0
  Mo  Mo2  1  0.0  0.53  0.34  1.0
  Mo  Mo3  1  0.02  0.03  0.34  1.0
  Mo  Mo4  1  0.98  0.03  0.34  1.0
  Mo  Mo5  1  0.34  0.26  0.11  1.0
  Mo  Mo6  1  0.32  0.76  0.11  1.0
  Mo  Mo7  1  0.36  0.76  0.11  1.0

data_CeMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   6.68
_cell_length_c   6.68
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeMo3
_chemical_formula_sum   'Ce2 Mo6'
_cell_volume   172.14
_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  0.11  0.17  0.54  1.0
  Mo  Mo1  2  0.11  0.81  0.63  1.0
  Mo  Mo2  2  0.11  0.83  0.13  1.0
  Mo  Mo3  2  0.11  0.85  0.63  1.0

Ce Ce Mo Mo Mo Mo Mo Mo