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#$Date: 2023-12-19 12:21:24 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2139 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/60/20006000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20006000
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C4 H9 Cl N2 O3 S'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 71.378
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.1335
_cell_length_b                   5.2677
_cell_length_c                   22.0669
_cell_volume                     1777.203
_cod_data_source_file            XXIV-1_Day_63_8.87_XXIV_15_11845.cif
_cod_data_source_block           63_8.87_XXIV_15_11845
_tcod_database_code              20006000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,1/2-z
3 1/2+x,1/2+y,+z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 +x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.371981490 0.810356020 0.524023120
C2 C 0.298394020 0.755591650 0.570856850
C3 C 0.409594930 0.630894650 0.470536400
C4 C 0.193411080 0.444867260 0.657063910
S1 S 0.240065630 0.465510920 0.573616390
O1 O 0.491671460 0.689100160 0.436663220
O2 O 0.369159560 0.450690500 0.460498730
N1 N 0.121804070 0.304648400 0.679049980
N2 N 0.228499280 0.555001160 0.697330180
H1 H 0.404460240 0.990405890 0.523859590
H2 H 0.268094450 0.889270730 0.608687650
H3 H 0.512520270 0.566515590 0.402299610
H4 H 0.292567560 0.601461650 0.683163360
H5 H 0.196385980 0.553471530 0.744910610
H6 H 0.083871310 0.253317020 0.652486950
H7 H 0.100573550 0.246916260 0.725184990
O3 O 0.350750270 0.905392260 0.177764780
H8 H 0.393947480 1.037486150 0.163578990
H9 H 0.387659980 0.758469360 0.173922250
Cl1 Cl 0.061400580 0.895567720 0.329644340
