data_[Sc2Pa2Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.8333]
_cell_length_b [5.5107]
_cell_length_c [7.6085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [ScPaSi2]
_chemical_formula_sum '[Sc2 Pa2 Si4]'
_cell_volume [160.7211]
_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
[
  Sc  Sc0  2  0.0000  0.1318  0.6798  1
  Pa  Pa1  2  0.5000  0.3698  0.3196  1
  Si  Si2  2  0.0000  0.3851  0.0397  1
  Si  Si3  2  0.5000  0.1199  0.9609  1
]