data_[Zr6Sc4Pa2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6795]
_cell_length_b [9.8754]
_cell_length_c [5.7109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Sc2PaN6]
_chemical_formula_sum '[Zr6 Sc4 Pa2 N12]'
_cell_volume [302.6182]
_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
[
  Zr  Zr0  4  0.0000  0.1716  0.5000  1
  Zr  Zr1  2  0.0000  0.5000  0.5000  1
  Sc  Sc2  4  0.0000  0.3324  0.0000  1
  Pa  Pa3  2  0.0000  0.0000  0.0000  1
  N  N4  8  0.2488  0.3313  0.7510  1
  N  N5  4  0.2470  0.5000  0.2472  1
]