data_B3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   156.66
_cell_angle_beta   156.66
_cell_angle_gamma   33.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3N
_chemical_formula_sum   'B3 N1'
_cell_volume   31.03
_cell_formula_units_Z   1
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
  B  B0  1  0.18  0.0  0.79  1.0
  B  B1  1  0.0  0.18  0.79  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  N  N3  1  0.0  0.0  0.58  1.0

data_B3N
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   106.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   B3N
_chemical_formula_sum   'B6 N2'
_cell_volume   62.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  B  B0  4  0.2  0.41  0.61  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  N  N2  2  0.08  0.5  0.58  1.0

B B B N
B B B N 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o + 2 2 + o + 2 2 o + + 2 3 o o - 