#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000023.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000023
_chemical_formula_sum 'C12 H8 Cl2'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_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,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 15.780(4)
_cell_length_b 13.740(4)
_cell_length_c 9.682(3)
_cell_angle_alpha 90
_cell_angle_beta 96.23(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cl 0.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.10660 -0.17110 0.09300
Cl2 Cl 0.15270 0.59160 0.14620
Cl3 Cl 0.10720 0.07930 -0.41490
Cl4 Cl 0.13970 0.84170 -0.33770
C11 C 0.12200 0.15680 0.10340
C12 C 0.06810 0.10640 0.18290
C13 C 0.06300 0.00570 0.17990
C14 C 0.11100 -0.04500 0.09360
C15 C 0.16360 0.00230 0.01230
C16 C 0.16910 0.10250 0.01870
C21 C 0.12920 0.26460 0.11180
C22 C 0.05830 0.32230 0.12470
C23 C 0.06510 0.42260 0.13410
C24 C 0.14330 0.46520 0.13190
C25 C 0.21460 0.41100 0.11940
C26 C 0.20750 0.31010 0.10830
C31 C 0.12420 0.40680 -0.37780
C32 C 0.10030 0.34980 -0.26950
C33 C 0.09390 0.25000 -0.28000
C34 C 0.11460 0.20510 -0.39950
C35 C 0.13930 0.25860 -0.50820
C36 C 0.14380 0.35830 -0.49580
C41 C 0.12730 0.51410 -0.36760
C42 C 0.16120 0.56070 -0.24620
C43 C 0.16560 0.65970 -0.23540
C44 C 0.13450 0.71430 -0.34780
C45 C 0.10030 0.67290 -0.46980
C46 C 0.09770 0.57240 -0.47980