data_[Pa2Nb2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2853]
_cell_length_b [5.9908]
_cell_length_c [6.3662]
_cell_angle_alpha [96.7700]
_cell_angle_beta [103.0261]
_cell_angle_gamma [101.5953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PaNbSi]
_chemical_formula_sum '[Pa2 Nb2 Si2]'
_cell_volume [117.8198]
_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
[
  Pa  Pa0  2  0.0900  0.5798  0.8128  1
  Nb  Nb1  2  0.1456  0.0794  0.7929  1
  Si  Si2  2  0.4771  0.7964  0.5100  1
]