data_[Mg2Xe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Xe  2.6000  2.16  0.6200
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.2035]
_cell_length_b [4.2035]
_cell_length_c [23.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgXe2]
_chemical_formula_sum '[Mg2 Xe4]'
_cell_volume [407.9079]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.3384  1
  Xe  Xe1  2  0.5000  0.5000  0.1736  1
  Xe  Xe2  1  0.0000  0.0000  0.0000  1
  Xe  Xe3  1  0.5000  0.5000  0.5000  1
]