#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004897.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_20004897
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                89.99999
_cell_angle_beta                 54.24364
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.88052
_cell_length_b                   9.79223
_cell_length_c                   14.38600
_cell_volume                     443.614
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004897
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 0.043753 0.716783 0.166746 Biso 1.000000 C
C2 1.0 0.956247 0.216783 0.833254 Biso 1.000000 C
C3 1.0 0.999289 0.719520 0.272248 Biso 1.000000 C
C4 1.0 0.000711 0.219520 0.727752 Biso 1.000000 C
C5 1.0 0.993285 0.995807 0.274466 Biso 1.000000 C
C6 1.0 0.006715 0.495807 0.725534 Biso 1.000000 C
C7 1.0 0.026486 0.994141 0.173799 Biso 1.000000 C
C8 1.0 0.973514 0.494141 0.826201 Biso 1.000000 C
C9 1.0 0.992977 0.586015 0.306759 Biso 1.000000 C
C10 1.0 0.007023 0.086015 0.693241 Biso 1.000000 C
C11 1.0 0.972715 0.126654 0.320628 Biso 1.000000 C
C12 1.0 0.027285 0.626654 0.679372 Biso 1.000000 C
C13 1.0 0.013078 0.120262 0.127379 Biso 1.000000 C
C14 1.0 0.986922 0.620262 0.872621 Biso 1.000000 C
C15 1.0 0.962161 0.551067 0.406211 Biso 1.000000 C
C16 1.0 0.037839 0.051067 0.593789 Biso 1.000000 C
N1 1.0 0.942709 0.530359 0.489137 Biso 1.000000 N
N2 1.0 0.057291 0.030359 0.510863 Biso 1.000000 N
N3 1.0 0.965401 0.237694 0.351628 Biso 1.000000 N
N4 1.0 0.034599 0.737694 0.648372 Biso 1.000000 N
N5 1.0 0.984666 0.221291 0.089094 Biso 1.000000 N
N6 1.0 0.015334 0.721291 0.910906 Biso 1.000000 N
N7 1.0 0.068153 0.594225 0.124237 Biso 1.000000 N
N8 1.0 0.931847 0.094225 0.875763 Biso 1.000000 N
S1 1.0 0.969748 0.856843 0.354627 Biso 1.000000 S
S2 1.0 0.030252 0.356843 0.645373 Biso 1.000000 S
S3 1.0 0.063063 0.859027 0.088720 Biso 1.000000 S
S4 1.0 0.936937 0.359027 0.911280 Biso 1.000000 S
S5 1.0 0.040831 0.472560 0.207510 Biso 1.000000 S
S6 1.0 0.959169 0.972560 0.792490 Biso 1.000000 S
