data_CeMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   6.0
_cell_angle_alpha   112.96
_cell_angle_beta   112.96
_cell_angle_gamma   59.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg2
_chemical_formula_sum   'Ce2 Mg4'
_cell_volume   155.72
_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  0.38  0.44  0.34  1.0
  Ce  Ce1  1  0.03  0.56  0.02  1.0
  Mg  Mg2  1  0.71  0.46  0.01  1.0
  Mg  Mg3  1  0.35  0.46  0.03  1.0
  Mg  Mg4  1  0.06  0.54  0.33  1.0
  Mg  Mg5  1  0.7  0.54  0.35  1.0

data_CeMg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.75
_cell_length_b   5.81
_cell_length_c   6.0
_cell_angle_alpha   112.96
_cell_angle_beta   90.0
_cell_angle_gamma   119.64
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeMg2
_chemical_formula_sum   'Ce2 Mg4'
_cell_volume   155.72
_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  0.44  0.11  0.66  1.0
  Mg  Mg1  2  0.46  0.11  0.35  1.0
  Mg  Mg2  2  0.46  0.46  0.33  1.0

Ce Ce Mg Mg Mg Mg
Ce Ce Mg Mg Mg Mg 0 3 o o o 0 4 o o o 0 5 o o o 1 3 o o o 1 4 o o o 1 2 - o o 2 3 o o o 2 4 + o o 2 5 o o o 3 5 o o o 4 5 - o o 