data_[Sc4Pa4Ta4Ti4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.8942]
_cell_length_b [6.8942]
_cell_length_c [6.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScPaTaTi]
_chemical_formula_sum '[Sc4 Pa4 Ta4 Ti4]'
_cell_volume [327.6870]
_cell_formula_units_Z [4]
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
[
  Sc  Sc0  4  0.0000  0.0000  0.0000  1
  Pa  Pa1  4  0.0000  0.0000  0.5000  1
  Ta  Ta2  4  0.2500  0.2500  0.2500  1
  Ti  Ti3  4  0.2500  0.2500  0.7500  1
]