data_[Pu2Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.4393]
_cell_length_b [3.8449]
_cell_length_c [8.1097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PuTiSe3]
_chemical_formula_sum '[Pu2 Ti2 Se6]'
_cell_volume [230.3676]
_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
[
  Pu  Pu0  2  0.3797  0.7500  0.2121  1
  Ti  Ti1  2  0.1416  0.2500  0.6490  1
  Se  Se2  2  0.0913  0.2500  0.3221  1
  Se  Se3  2  0.2803  0.2500  0.9499  1
  Se  Se4  2  0.3716  0.7500  0.6006  1
]