data_[Cs4Pu1Ge1Se6]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6050]
_cell_length_b [8.4827]
_cell_length_c [9.7467]
_cell_angle_alpha [73.5465]
_cell_angle_beta [67.6380]
_cell_angle_gamma [63.6219]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs4PuGeSe6]
_chemical_formula_sum '[Cs4 Pu1 Ge1 Se6]'
_cell_volume [515.9700]
_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  0.1898  0.9249  0.6845  1
  Cs  Cs1  1  0.4206  0.2994  0.8641  1
  Cs  Cs2  1  0.5899  0.6962  0.1193  1
  Cs  Cs3  1  0.8181  0.0562  0.3183  1
  Pu  Pu4  1  0.1140  0.4491  0.3260  1
  Ge  Ge5  1  0.8804  0.5560  0.6805  1
  Se  Se6  1  0.1087  0.6918  0.0844  1
  Se  Se7  1  0.2359  0.5207  0.5250  1
  Se  Se8  1  0.3162  0.1151  0.2703  1
  Se  Se9  1  0.7038  0.8562  0.7183  1
  Se  Se10  1  0.7282  0.5024  0.5225  1
  Se  Se11  1  0.8943  0.3320  0.8868  1
]