
#######################################################################
#
#                 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_NAPHTA04
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   8.098(7)
_cell_length_b                   5.953(5)
_cell_length_c                   8.652(7)
_cell_angle_alpha                90
_cell_angle_beta                 124.400(5)
_cell_angle_gamma                90
_cell_volume                     344.147
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.08232 0.01856 0.32836
C2 C 0.11295 0.16384 0.22289
C3 C 0.04799 0.10518 0.03714
C4 C 0.07656 0.25183 -0.07582
C5 C -0.01320 -0.19021 0.25460
H1 H 0.12420 0.05890 0.45540
H2 H 0.17870 0.30560 0.27110
H3 H 0.14180 0.39070 -0.02360
H4 H -0.03330 -0.29520 0.33130
C3B C -0.04799 -0.10518 -0.03714
C5B C 0.01320 0.19021 -0.25460
C4B C -0.07656 -0.25183 0.07582
C2B C -0.11295 -0.16384 -0.22289
C1B C -0.08232 -0.01856 -0.32836
H4B H 0.03330 0.29520 -0.33130
H3B H -0.14180 -0.39070 0.02360
H2B H -0.17870 -0.30560 -0.27110
H1B H -0.12420 -0.05890 -0.45540

#END
