data_[Ba1La2P2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  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 [5.9843]
_cell_length_b [6.0230]
_cell_length_c [6.8750]
_cell_angle_alpha [102.2442]
_cell_angle_beta [112.5077]
_cell_angle_gamma [108.0584]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaLa2(PN3)2]
_chemical_formula_sum '[Ba1 La2 P2 N6]'
_cell_volume [201.6263]
_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  0.0000  0.5000  0.5000  1
  La  La1  2  0.3917  0.7828  0.1702  1
  P  P2  2  0.0160  0.0552  0.7713  1
  N  N3  2  0.1158  0.3529  0.8725  1
  N  N4  2  0.2233  0.9411  0.8605  1
  N  N5  2  0.2883  0.1122  0.4205  1
]