
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_76767-ICSD
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'
_symmetry_Int_Tables_number      194
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,x-y,1/2-z
2 -x+y,y,1/2-z
3 -y,-x,1/2-z
4 -x+y,-x,1/2-z
5 -y,x-y,1/2-z
6 x,y,1/2-z
7 -x,-x+y,1/2+z
8 x-y,-y,1/2+z
9 y,x,1/2+z
10 x-y,x,1/2+z
11 y,-x+y,1/2+z
12 -x,-y,1/2+z
13 -x,-x+y,-z
14 x-y,-y,-z
15 y,x,-z
16 x-y,x,-z
17 y,-x+y,-z
18 -x,-y,-z
19 x,x-y,z
20 -x+y,y,z
21 -y,-x,z
22 -x+y,-x,z
23 -y,x-y,z
24 x,y,z
_cell_length_a                   2.464(2)
_cell_length_b                   2.464
_cell_length_c                   6.711(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     35.2857
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0 0 0.25
C2 C 0.3333 0.6667 0.25
C2 C 0.3333 -0.3334 0.25
C2 C -0.6667 -0.3333 0.25
C1 C 0 -1 0.25
C2 C 0.3333 -1.3334 0.25
C2 C -0.6667 -1.3334 0.25
C1 C -1 0 0.25
C2 C -0.6666 0.6667 0.25
C2 C -1.6667 -0.3334 0.25
C1 C -1 -1 0.25
C2 C -1.6667 -1.3333 0.25
C1 C -2 -2 0.25
C1 C -2 -1 0.25
C1 C -2 0 0.25
C1 C -1 -2 0.25
C1 C -1 1 0.25
C1 C 0 -2 0.25
C1 C 0 1 0.25
C1 C 1 -1 0.25
C1 C 1 0 0.25
C1 C 1 1 0.25

#END
