data_[Ba12P4H6N2]
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
  H  2.2000  0.2500  0.0000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6408]
_cell_length_b [13.4322]
_cell_length_c [7.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6388]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P2H3N]
_chemical_formula_sum '[Ba12 P4 H6 N2]'
_cell_volume [721.8417]
_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  8  0.2212  0.1490  0.2327  1.0
  Ba  Ba1  4  0.2340  0.0000  0.7724  1.0
  P  P2  4  0.0000  0.3300  0.0000  1.0
  H  H3  4  0.0000  0.1371  0.5000  1.0
  H  H4  2  0.0000  0.5000  0.5000  1.0
  N  N5  2  0.0000  0.0000  0.0000  1.0
]