data_[Ba1Ac2P2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0251]
_cell_length_b [6.0782]
_cell_length_c [7.0346]
_cell_angle_alpha [112.7623]
_cell_angle_beta [102.0115]
_cell_angle_gamma [106.1971]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaAc2(PN3)2]
_chemical_formula_sum '[Ba1 Ac2 P2 N6]'
_cell_volume [213.1035]
_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
[
  Ba  Ba0  1  0.5000  0.0000  0.5000  1
  Ac  Ac1  2  0.2240  0.6048  0.8285  1
  P  P2  2  0.0478  0.0177  0.7677  1
  N  N3  2  0.0723  0.7781  0.1502  1
  N  N4  2  0.1113  0.2798  0.4093  1
  N  N5  2  0.3425  0.1181  0.8611  1
]