data_[Pu2Ti2Si2]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2148]
_cell_length_b [4.2148]
_cell_length_c [6.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PuTiSi]
_chemical_formula_sum '[Pu2 Ti2 Si2]'
_cell_volume [120.0525]
_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  0.0000  0.5000  0.6898  1
  Ti  Ti1  2  0.0000  0.5000  0.2400  1
  Si  Si2  2  0.0000  0.0000  0.0000  1
]