alpha-opted.cif

data_alpha-opted
_audit_creation_date              2023-10-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P6/MMM'
_symmetry_Int_Tables_number       191
_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
  -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                    5.5891
_cell_length_b                    5.5891
_cell_length_c                    11.0000
_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
B1     B    -0.34636  -0.00000   0.00000   0.00000  Uiso   1.00
B2     B    -0.33333   0.33333   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
B1     B1      1.717   4_455 S
B1     B2      1.828   .     S
B1     B2      1.828   4_455 S
B1     B1      1.936   6     S
B1     B1      1.936   5     S
B2     B1      1.828   4_455 S
B2     B1      1.828   5     S
B2     B1      1.828   6_565 S
B2     B1      1.828   2_565 S
B2     B1      1.828   3_455 S