data_CeMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   3.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg3
_chemical_formula_sum   'Ce1 Mg3'
_cell_volume   109.51
_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  0.45  0.0  0.0  1.0
  Mg  Mg1  1  0.73  0.6  0.65  1.0
  Mg  Mg2  1  0.73  0.4  0.65  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0

data_CeMg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   108.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg3
_chemical_formula_sum   'Ce1 Mg3'
_cell_volume   109.51
_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  0.45  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.65  0.73  0.4  1.0
  Mg  Mg3  1  0.65  0.73  0.6  1.0

Ce Mg Mg Mg
Ce Mg Mg Mg 0 3 o o o 0 3 + o o 0 2 o o - 0 2 o o o 0 0 o o + 1 2 o o o 1 3 + + + 1 3 + + o 3 3 o o + 