data_[K6Pu2Br12]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8844]
_cell_length_b [8.5089]
_cell_length_c [13.8561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3PuBr6]
_chemical_formula_sum '[K6 Pu2 Br12]'
_cell_volume [769.0322]
_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
[
  K  K0  4  0.2846  0.0806  0.7525  1
  K  K1  2  0.5000  0.0000  0.5000  1
  Pu  Pu2  2  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.0958  0.0595  0.2310  1
  Br  Br4  4  0.2413  0.7146  0.0740  1
  Br  Br5  4  0.3571  0.1814  0.0652  1
]