#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005041.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_20005041
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           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                59.46721
_cell_angle_beta                 82.16171
_cell_angle_gamma                63.18813
_cell_formula_units_Z            2
_cell_length_a                   15.79854
_cell_length_b                   9.71004
_cell_length_c                   3.81622
_cell_volume                     446.749
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.165285 0.347923 0.847308 Biso 1.000000 C
C2 1.0 0.834715 0.652077 0.152692 Biso 1.000000 C
C3 1.0 0.266866 0.258693 0.899517 Biso 1.000000 C
C4 1.0 0.733134 0.741307 0.100483 Biso 1.000000 C
C5 1.0 0.263996 0.977533 0.926977 Biso 1.000000 C
C6 1.0 0.736004 0.022467 0.073024 Biso 1.000000 C
C7 1.0 0.165342 0.062485 0.877812 Biso 1.000000 C
C8 1.0 0.834658 0.937515 0.122188 Biso 1.000000 C
C9 1.0 0.302643 0.365547 0.903321 Biso 1.000000 C
C10 1.0 0.697357 0.634453 0.096679 Biso 1.000000 C
C11 1.0 0.307397 0.807339 0.955392 Biso 1.000000 C
C12 1.0 0.692603 0.192661 0.044608 Biso 1.000000 C
C13 1.0 0.117733 0.971634 0.859548 Biso 1.000000 C
C14 1.0 0.882267 0.028366 0.140452 Biso 1.000000 C
C15 1.0 0.400538 0.315158 0.964407 Biso 1.000000 C
C16 1.0 0.599462 0.684842 0.035593 Biso 1.000000 C
N1 1.0 0.482852 0.260805 0.027209 Biso 1.000000 N
N2 1.0 0.517148 0.739196 0.972791 Biso 1.000000 N
N3 1.0 0.336737 0.669817 0.972048 Biso 1.000000 N
N4 1.0 0.663263 0.330183 0.027952 Biso 1.000000 N
N5 1.0 0.080603 0.894012 0.845117 Biso 1.000000 N
N6 1.0 0.919397 0.105988 0.154883 Biso 1.000000 N
N7 1.0 0.126084 0.507593 0.813217 Biso 1.000000 N
N8 1.0 0.873916 0.492407 0.186783 Biso 1.000000 N
S1 1.0 0.345160 0.048750 0.959169 Biso 1.000000 S
S2 1.0 0.654840 0.951250 0.040831 Biso 1.000000 S
S3 1.0 0.085493 0.268724 0.835454 Biso 1.000000 S
S4 1.0 0.914507 0.731276 0.164546 Biso 1.000000 S
S5 1.0 0.208401 0.562468 0.841550 Biso 1.000000 S
S6 1.0 0.791599 0.437532 0.158450 Biso 1.000000 S
