data_[Pa4S1N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4516]
_cell_length_b [3.4516]
_cell_length_c [12.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pa4SN3]
_chemical_formula_sum '[Pa4 S1 N3]'
_cell_volume [132.6126]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.3835  1
  Pa  Pa1  2  0.3333  0.6667  0.8486  1
  S  S2  1  0.0000  0.0000  0.0000  1
  N  N3  2  0.0000  0.0000  0.2641  1
  N  N4  1  0.0000  0.0000  0.5000  1
]