data_[Bi12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [16.9101]
_cell_length_b [17.7141]
_cell_length_c [5.8299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BiN]
_chemical_formula_sum '[Bi12 N12]'
_cell_volume [1745.8368]
_cell_formula_units_Z [12]
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
[
  Bi  Bi0  2  0.1007  0.0766  0.9732  1
  Bi  Bi1  2  0.2524  0.0618  0.5346  1
  Bi  Bi2  2  0.4177  0.0614  0.1592  1
  Bi  Bi3  2  0.5880  0.0623  0.6437  1
  Bi  Bi4  2  0.7523  0.0618  0.0427  1
  Bi  Bi5  2  0.9233  0.0579  0.5713  1
  N  N6  2  0.1625  0.0048  0.2357  1
  N  N7  2  0.3302  0.0173  0.8373  1
  N  N8  2  0.4976  0.0002  0.4363  1
  N  N9  2  0.6653  0.0178  0.3524  1
  N  N10  2  0.8305  0.0034  0.7715  1
  N  N11  2  0.9795  0.0458  0.9422  1
]