data_[Pa8Ti4Si4N20]
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
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.1624]
_cell_length_b [13.6370]
_cell_length_c [9.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pa2TiSiN5]
_chemical_formula_sum '[Pa8 Ti4 Si4 N20]'
_cell_volume [425.4486]
_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
[
  Pa  Pa0  4  0.0000  0.1171  0.6825  1
  Pa  Pa1  4  0.0000  0.1415  0.3137  1
  Ti  Ti2  4  0.0000  0.2091  0.0175  1
  Si  Si3  4  0.0000  0.4506  0.4456  1
  N  N4  4  0.0000  0.0391  0.0304  1
  N  N5  4  0.0000  0.2927  0.6627  1
  N  N6  4  0.0000  0.3256  0.3775  1
  N  N7  4  0.0000  0.3565  0.0073  1
  N  N8  4  0.0000  0.4924  0.7868  1
]