data_[Y4Pa4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Pa  1.5000  1.8000  1.0400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.6870]
_cell_length_b [11.1624]
_cell_length_c [3.6707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [YPaN3]
_chemical_formula_sum '[Y4 Pa4 N12]'
_cell_volume [314.9666]
_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
[
  Y  Y0  4  0.2500  0.2500  0.0000  1
  Pa  Pa1  2  0.0000  0.0000  0.5000  1
  Pa  Pa2  2  0.0000  0.5000  0.5000  1
  N  N3  8  0.2045  0.3810  0.5000  1
  N  N4  4  0.0000  0.1235  0.0000  1
]