data_[Zr16Pa16Ti16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.3738]
_cell_length_b [10.3738]
_cell_length_c [10.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZrPaTi]
_chemical_formula_sum '[Zr16 Pa16 Ti16]'
_cell_volume [1116.3918]
_cell_formula_units_Z [16]
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
[
  Zr  Zr0  16  0.1407  0.3593  0.6407  1
  Pa  Pa1  16  0.1518  0.1518  0.1518  1
  Ti  Ti2  16  0.0905  0.4095  0.9095  1
]