#------------------------------------------------------------------------------
#$Date: 2018-06-14 06:22:53 +0200 (jue 14 de jun de 2018) $
#$Revision: 208364 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/33/2103388.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103388
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 The space groups of point group C₃: some corrections, some
 comments
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              893
_journal_page_last               899
_journal_paper_doi               10.1107/S0108768102011758
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C6 H6 O2, 0.02(S O2)'
_chemical_formula_sum            'C6 H6 O2.04 S0.02'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            54
_cell_length_a                   38.26
_cell_length_b                   38.26
_cell_length_c                   5.605
_cell_volume                     7105.525
_cod_data_source_file            bk0117.cif
_cod_data_source_block           BOSVEK
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-06-14

 Updating space group information.

 Antanas Vaitkus,
 2018-06-14

 Adding the _cell_formula_units_Z and _chemical_formula_moiety data items
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-03
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C6 H6 O2.04 S.02'
_cod_database_code               2103388
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
O1 0.0652 0.0735 0.4932 1
O2 0.1570 0.1922 -0.1614 1
O3 0.2810 0.2382 0.1604 1
O4 0.2244 0.3164 0.7411 1
O5 0.1498 0.2602 0.8816 1
O6 0.0338 0.2298 0.1962 1
C1 0.0888 0.1024 0.3302 0
C2 0.1050 0.0940 0.1292 1
C3 0.1274 0.1244 -0.0325 1
C4 0.1341 0.1632 0.0050 0
C5 0.1180 0.1716 0.2054 1
C6 0.0950 0.1412 0.3665 1
C7 0.2672 0.2575 0.3041 0
C8 0.2894 0.2788 0.4993 1
C9 0.2761 0.2986 0.6508 1
C10 0.2396 0.2968 0.5940 0
C11 0.2170 0.2768 0.3978 1
C12 0.2313 0.2571 0.2491 1
C13 0.1208 0.2540 0.7106 0
C14 0.1269 0.2820 0.5380 1
C15 0.0974 0.2733 0.3668 1
C16 0.0620 0.2370 0.3736 0
C17 0.0546 0.2094 0.5524 1
C18 0.0836 0.2172 0.7258 1
