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#$Date: 2023-12-20 16:21:04 +0200 (Wed, 20 Dec 2023) $
#$Revision: 2810 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/66/20006664.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_20006664
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            'C8 N4 S3'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                88.7226
_cell_angle_beta                 101.756
_cell_angle_gamma                114.2572
_cell_formula_units_Z            2
_cell_length_a                   6.7421
_cell_length_b                   8.3202
_cell_length_c                   9.1954
_cell_volume                     459.324
_cod_data_source_file            XXII-1_Day_19_5.81_XXII_2_3470.cif
_cod_data_source_block           19_5.81_XXII_2_3470
_tcod_database_code              20006664
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.674604930 0.224949980 0.668386670
C2 C 0.451977350 0.176020060 0.647346850
C3 C 0.515207730 0.501479670 0.749054280
C4 C 0.748711830 0.546921200 0.777865670
C5 C 0.767453230 0.098764840 0.681267680
C6 C 0.302088120 -0.004411580 0.643249130
C7 C 0.858229550 0.680550140 0.889257680
C8 C 1.087525680 0.759778010 0.954552990
N1 N 0.843105960 -0.003994630 0.691753980
N2 N 0.180127510 -0.151188920 0.639902710
N3 N 0.447438870 0.591396760 0.826180570
N4 N 1.275458720 0.824732530 1.008084900
S1 S 0.664649140 0.743746820 0.941627410
S2 S 0.318892070 0.323734560 0.620858790
S3 S 0.873665120 0.448995700 0.679121470
