BN-opted.cif

data_BN
_audit_creation_date              2023-10-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-6M2'
_symmetry_Int_Tables_number       187
_symmetry_cell_setting            hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -y,x-y,z
  -x+y,-x,z
  x,y,-z
  -y,x-y,-z
  -x+y,-x,-z
  -y,-x,z
  -x+y,y,z
  x,x-y,z
  -y,-x,-z
  -x+y,y,-z
  x,x-y,-z
_cell_length_a                    2.7314
_cell_length_b                    2.7313
_cell_length_c                    30.2824
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 120.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
N1     N     0.66667   0.33333   0.00000   0.00000  Uiso   1.00
B2     B     0.33333   0.66667   0.00000   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
N1     B2      1.577   .     S
N1     B2      1.577   1_545 S
N1     B2      1.577   1_655 S
B2     N1      1.577   1_565 S
B2     N1      1.577   1_455 S