data_[Ba6Br6N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.4231]
_cell_length_b [6.4611]
_cell_length_c [9.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba3Br3N]
_chemical_formula_sum '[Ba6 Br6 N2]'
_cell_volume [1318.5598]
_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  0.3972  0.0000  0.2349  1
  Ba  Ba1  2  0.5000  0.0000  0.5865  1
  Br  Br2  4  0.3501  0.0000  0.5951  1
  Br  Br3  2  0.5000  0.0000  0.9677  1
  N  N4  2  0.5000  0.0000  0.3276  1
]