data_CeMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   105.28
_cell_angle_beta   105.28
_cell_angle_gamma   118.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg2
_chemical_formula_sum   'Ce2 Mg4'
_cell_volume   185.12
_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  0.0  0.82  1.0
  Ce  Ce1  1  0.0  0.0  0.61  1.0
  Mg  Mg2  1  0.05  0.74  0.0  1.0
  Mg  Mg3  1  0.74  0.05  0.21  1.0
  Mg  Mg4  1  0.85  0.05  0.0  1.0
  Mg  Mg5  1  0.95  0.74  0.21  1.0

data_CeMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   105.28
_cell_angle_beta   105.28
_cell_angle_gamma   118.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg2
_chemical_formula_sum   'Ce2 Mg4'
_cell_volume   185.12
_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  0.0  0.61  1.0
  Ce  Ce1  1  0.0  0.0  0.82  1.0
  Mg  Mg2  1  0.05  0.74  0.0  1.0
  Mg  Mg3  1  0.74  0.05  0.21  1.0
  Mg  Mg4  1  0.85  0.05  0.0  1.0
  Mg  Mg5  1  0.95  0.74  0.21  1.0

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