data_B2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47
_cell_length_b   8.47
_cell_length_c   20.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2(CN2)3
_chemical_formula_sum   'B2 C3 N6'
_cell_volume   1274.76
_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  0.33  0.67  0.5  1.0
  B  B1  1  0.0  0.0  0.5  1.0
  C  C2  1  0.24  0.33  0.5  1.0
  C  C3  1  0.67  0.91  0.5  1.0
  C  C4  1  0.09  0.76  0.5  1.0
  N  N5  1  0.33  0.5  0.5  1.0
  N  N6  1  0.5  0.84  0.5  1.0
  N  N7  1  0.16  0.67  0.5  1.0
  N  N8  1  0.17  0.17  0.5  1.0
  N  N9  1  1.0  0.83  0.5  1.0
  N  N10  1  0.83  0.0  0.5  1.0

B B C C C N N N N N N 0 7 o o o 0 5 o o o 0 6 o o o 1 10 - o o 1 9 - - o 1 8 o o o 2 8 o o o 2 5 o o o 3 6 o o o 3 10 o + o 4 9 - o o 4 7 o o o 
data_B2(CN2)3
_symmetry_space_group_name_H-M   P-62m
_cell_length_a   8.47
_cell_length_b   8.47
_cell_length_c   20.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   189
_chemical_formula_structural   B2(CN2)3
_chemical_formula_sum   'B2 C3 N6'
_cell_volume   1274.76
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+y, -x, -z'
  3  '-y, x-y, z'
  4  'x, y, -z'
  5  '-x+y, -x, z'
  6  '-y, x-y, -z'
  7  'y, x, z'
  8  '-x, -x+y, -z'
  9  'x-y, -y, z'
  10  'y, x, -z'
  11  '-x, -x+y, z'
  12  'x-y, -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  2  0.33  0.67  0.5  1.0
  C  C1  3  0.0  0.57  0.5  1.0
  N  N2  6  0.17  0.67  0.5  1.0
