data_[Ba2Ca6Pa4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  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 [16.3176]
_cell_length_b [3.6107]
_cell_length_c [7.1393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCa3(PaN3)2]
_chemical_formula_sum '[Ba2 Ca6 Pa4 N12]'
_cell_volume [413.9597]
_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
[
  Ba  Ba0  2  0.0000  0.5000  0.0000  1
  Ca  Ca1  4  0.1771  0.0000  0.8408  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Pa  Pa3  4  0.1679  0.0000  0.3399  1
  N  N4  4  0.0362  0.0000  0.2954  1
  N  N5  4  0.1757  0.5000  0.1238  1
  N  N6  4  0.1856  0.5000  0.5777  1
]