#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004989.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_20004989
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                90
_cell_angle_beta                 61.58738
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.25288
_cell_length_b                   10.25115
_cell_length_c                   6.89943
_cell_volume                     451.184
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004989
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 0.759314 0.134780 0.936055 Biso 1.000000 C
C2 1.0 0.240686 0.634780 0.063945 Biso 1.000000 C
C3 1.0 0.738180 0.090850 0.752116 Biso 1.000000 C
C4 1.0 0.261820 0.590850 0.247884 Biso 1.000000 C
C5 1.0 0.713709 0.342425 0.644610 Biso 1.000000 C
C6 1.0 0.286291 0.842425 0.355390 Biso 1.000000 C
C7 1.0 0.741700 0.386363 0.817231 Biso 1.000000 C
C8 1.0 0.258300 0.886363 0.182769 Biso 1.000000 C
C9 1.0 0.759898 0.955344 0.736513 Biso 1.000000 C
C10 1.0 0.240102 0.455344 0.263486 Biso 1.000000 C
C11 1.0 0.756543 0.877841 0.569657 Biso 1.000000 C
C12 1.0 0.243457 0.377841 0.430343 Biso 1.000000 C
C13 1.0 0.706783 0.435059 0.495231 Biso 1.000000 C
C14 1.0 0.293217 0.935059 0.504769 Biso 1.000000 C
C15 1.0 0.768814 0.522778 0.828997 Biso 1.000000 C
C16 1.0 0.231186 0.022778 0.171003 Biso 1.000000 C
N1 1.0 0.700318 0.506521 0.366462 Biso 1.000000 N
N2 1.0 0.299682 0.006521 0.633538 Biso 1.000000 N
N3 1.0 0.790047 0.635816 0.827764 Biso 1.000000 N
N4 1.0 0.209953 0.135816 0.172236 Biso 1.000000 N
N5 1.0 0.790432 0.043974 0.053224 Biso 1.000000 N
N6 1.0 0.209568 0.543974 0.946776 Biso 1.000000 N
N7 1.0 0.757915 0.818609 0.423905 Biso 1.000000 N
N8 1.0 0.242085 0.318609 0.576095 Biso 1.000000 N
S1 1.0 0.796884 0.897609 0.953264 Biso 1.000000 S
S2 1.0 0.203116 0.397609 0.046736 Biso 1.000000 S
S3 1.0 0.674303 0.183653 0.579680 Biso 1.000000 S
S4 1.0 0.325697 0.683653 0.420320 Biso 1.000000 S
S5 1.0 0.743721 0.295652 0.030521 Biso 1.000000 S
S6 1.0 0.256279 0.795652 0.969479 Biso 1.000000 S
