data_[Zr2Pa4Ti6N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1319]
_cell_length_b [3.2051]
_cell_length_c [6.4893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrPa2(TiN2)3]
_chemical_formula_sum '[Zr2 Pa4 Ti6 N12]'
_cell_volume [286.8440]
_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  2  0.0000  0.5000  0.0000  1
  Pa  Pa1  4  0.1662  0.0000  0.3285  1
  Ti  Ti2  4  0.1574  0.0000  0.8270  1
  Ti  Ti3  2  0.0000  0.5000  0.5000  1
  N  N4  4  0.0036  0.0000  0.7401  1
  N  N5  4  0.1574  0.5000  0.6031  1
  N  N6  4  0.1687  0.5000  0.0624  1
]