data_[Ba12P4N2F6]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5354]
_cell_length_b [13.6514]
_cell_length_c [7.2191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P2NF3]
_chemical_formula_sum '[Ba12 P4 N2 F6]'
_cell_volume [712.1123]
_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  0.2069  0.1455  0.2336  1.0
  Ba  Ba1  4  0.2470  0.5000  0.2407  1.0
  P  P2  4  0.0000  0.3280  0.0000  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
  F  F4  4  0.0000  0.1181  0.5000  1.0
  F  F5  2  0.0000  0.5000  0.5000  1.0
]