data_[Ba4P1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6545]
_cell_length_b [4.3462]
_cell_length_c [8.1052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4PN]
_chemical_formula_sum '[Ba4 P1 N1]'
_cell_volume [259.9693]
_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  2  0.2595  0.0000  0.7108  1
  Ba  Ba1  2  0.2997  0.5000  0.3027  1
  P  P2  1  0.0000  0.5000  0.5000  1
  N  N3  1  0.5000  0.0000  0.5000  1
]