data_[Hf1Th1Pa2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Th  1.3000  1.8000  1.0800
  Pa  1.5000  1.8000  1.0400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.9640]
_cell_length_b [3.4490]
_cell_length_c [6.0677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfTh(PaN2)2]
_chemical_formula_sum '[Hf1 Th1 Pa2 N4]'
_cell_volume [118.1151]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.0000  1
  Th  Th1  1  0.0000  0.5000  0.5000  1
  Pa  Pa2  1  0.5000  0.0000  0.5000  1
  Pa  Pa3  1  0.5000  0.5000  0.0000  1
  N  N4  2  0.2344  0.5000  0.2206  1
  N  N5  2  0.2490  0.0000  0.7796  1
]