data_[K1Pu1Mg2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pu  1.2800  1.7500  0.9675
  Mg  1.3100  1.5000  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4387]
_cell_length_b [6.5552]
_cell_length_c [8.9147]
_cell_angle_alpha [79.9273]
_cell_angle_beta [80.9379]
_cell_angle_gamma [80.1801]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KPuMg2Cl8]
_chemical_formula_sum '[K1 Pu1 Mg2 Cl8]'
_cell_volume [361.8620]
_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
[
  K  K0  1  0.0000  0.0000  0.5000  1
  Pu  Pu1  1  0.0000  0.0000  0.0000  1
  Mg  Mg2  2  0.4608  0.4543  0.7090  1
  Cl  Cl3  2  0.1861  0.7314  0.2331  1
  Cl  Cl4  2  0.2205  0.7692  0.7805  1
  Cl  Cl5  2  0.3009  0.2526  0.9492  1
  Cl  Cl6  2  0.3550  0.3086  0.5081  1
]