data_[Pu1Ta2Ti6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pu  1.2800  1.7500  0.9675
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2720]
_cell_length_b [2.8432]
_cell_length_c [8.0405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pu(TaTi3)2]
_chemical_formula_sum '[Pu1 Ta2 Ti6]'
_cell_volume [162.3500]
_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
[
  Pu  Pu0  1  0.0000  0.0000  0.0000  1
  Ta  Ta1  2  0.3576  0.5000  0.2290  1
  Ti  Ti2  2  0.0006  0.5000  0.3351  1
  Ti  Ti3  2  0.3206  0.0000  0.5413  1
  Ti  Ti4  2  0.3337  0.0000  0.8915  1
]