data_CeMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.0
_cell_length_b   9.0
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   159.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg2
_chemical_formula_sum   'Ce2 Mg4'
_cell_volume   150.09
_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  0.6  0.29  0.98  1.0
  Ce  Ce1  1  0.6  0.71  0.33  1.0
  Mg  Mg2  1  0.6  0.09  0.98  1.0
  Mg  Mg3  1  0.6  0.0  0.98  1.0
  Mg  Mg4  1  0.6  1.0  0.33  1.0
  Mg  Mg5  1  0.6  0.91  0.33  1.0

data_CeMg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.2
_cell_length_b   5.3
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   100.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CeMg2
_chemical_formula_sum   'Ce2 Mg4'
_cell_volume   150.09
_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  0.29  0.67  0.29  1.0
  Mg  Mg1  2  0.0  0.67  0.0  1.0
  Mg  Mg2  2  0.09  0.67  0.09  1.0

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