data_[Cs1Pu2Mg1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pu  1.2800  1.7500  0.9675
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3886]
_cell_length_b [9.8748]
_cell_length_c [7.7375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsPu2MgI8]
_chemical_formula_sum '[Cs1 Pu2 Mg1 I8]'
_cell_volume [563.0128]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  1  0.0000  0.5000  0.0000  1
  Pu  Pu1  2  0.5000  0.2384  0.5000  1
  Mg  Mg2  1  0.0000  0.0000  0.0000  1
  I  I3  4  0.2444  0.2009  0.1561  1
  I  I4  2  0.2607  0.0000  0.6554  1
  I  I5  2  0.2775  0.5000  0.6147  1
]