data_[Na21Br3N36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.6013]
_cell_length_b [12.6013]
_cell_length_c [7.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Na7BrN12]
_chemical_formula_sum '[Na21 Br3 N36]'
_cell_volume [1095.0064]
_cell_formula_units_Z [3]
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
[
  Na  Na0  18  0.0288  0.4854  0.7635  1
  Na  Na1  3  0.0000  0.0000  0.5000  1
  Br  Br2  3  0.0000  0.0000  0.0000  1
  N  N3  18  0.0404  0.2790  0.7954  1
  N  N4  18  0.0446  0.1980  0.3712  1
]