data_[Pa1Ti4Al5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8519]
_cell_length_b [2.8519]
_cell_length_c [21.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PaTi4Al5]
_chemical_formula_sum '[Pa1 Ti4 Al5]'
_cell_volume [170.9551]
_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
[
  Pa  Pa0  1  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.2134  1
  Ti  Ti2  2  0.0000  0.0000  0.4039  1
  Al  Al3  2  0.5000  0.5000  0.1173  1
  Al  Al4  2  0.5000  0.5000  0.3084  1
  Al  Al5  1  0.5000  0.5000  0.5000  1
]