C15-opted.cif

data_C15
_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                    6.9282
_cell_length_b                    6.9282
_cell_length_c                    30.0000
_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
C1     C     0.19271   0.19271   0.00000   0.00000  Uiso   1.00
C2     C     0.50000   0.50000   0.00000   0.00000  Uiso   1.00
C3     C     0.51715   0.25858   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
C1     C2      2.129   .     S
C1     C3      2.058   .     S
C1     C3      2.058   6     S
C1     C1      1.335   5     S
C1     C1      1.335   6     S
C2     C3      1.735   6     S
C2     C3      1.735   3_665 S
C2     C3      1.735   4_665 S
C2     C1      2.129   4_665 S
C3     C1      2.058   5     S
C3     C3      1.554   3_665 S
C3     C3      1.554   2_655 S
C3     C2      1.735   2_655 S