data_[Ce6Mg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.6259]
_cell_length_b [6.1639]
_cell_length_c [5.8002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CeMg]
_chemical_formula_sum '[Ce6 Mg6]'
_cell_volume [313.0928]
_cell_formula_units_Z [6]
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  4  0.1251  0.0469  0.4429  1
  Ce  Ce1  2  0.0000  0.2963  0.0000  1
  Mg  Mg2  4  0.1663  0.7845  0.9896  1
  Mg  Mg3  2  0.0000  0.5407  0.5000  1
]