data_[Ba12Bi4P2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1355]
_cell_length_b [8.3952]
_cell_length_c [14.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7255]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Bi2PN]
_chemical_formula_sum '[Ba12 Bi4 P2 N2]'
_cell_volume [798.2159]
_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  4  0.1475  0.2159  0.9587  1.0
  Ba  Ba1  4  0.2445  0.6907  0.9602  1.0
  Ba  Ba2  4  0.3123  0.0233  0.7364  1.0
  Bi  Bi3  4  0.2354  0.0513  0.2496  1.0
  P  P4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]