####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BENZEN
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1108749'
_database_code_CSD               BENZEN
loop_
_citation_id
_citation_doi
_citation_year
1 10.1098/rspa.1964.0092 1964
_audit_creation_method           'Created from the CSD'
_audit_update_record             
;
2019-04-20 downloaded from the CCDC.
;
_database_code_NBS               502913
_chemical_name_common            'Teaching Subset: Fundamental Chemistry'
_chemical_formula_moiety         'C6 H6'
_chemical_name_systematic        Benzene
_chemical_absolute_configuration unk
_diffrn_ambient_temperature      218
_exptl_crystal_density_diffrn    1.055
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt           0.059
_refine_ls_wR_factor_gt          0.059
_diffrn_radiation_probe          neutron
_diffrn_source                   'neutron radiation'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
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,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2+x,1/2-y,-z
7 -x,1/2+y,1/2-z
8 1/2+x,y,1/2-z
_cell_length_a                   7.440
_cell_length_b                   9.550
_cell_length_c                   6.920
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     491.68
_cell_formula_units_Z            4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.05690 0.13870 -0.00540
C2 C -0.13350 0.04600 0.12640
C3 C 0.07740 0.09250 -0.12950
H1 H -0.09760 0.24470 -0.01770
H2 H -0.24090 0.07940 0.22180
H3 H 0.13710 0.16310 -0.23120
C3D C -0.07740 -0.09250 0.12950
C2D C 0.13350 -0.04600 -0.12640
C1D C 0.05690 -0.13870 0.00540
H3D H -0.13710 -0.16310 0.23120
H2D H 0.24090 -0.07940 -0.22180
H1D H 0.09760 -0.24470 0.01770

#END
