#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004959.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_20004959
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                 79.07642
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   10.19932
_cell_length_b                   5.98089
_cell_length_c                   7.73952
_cell_volume                     463.564
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004959
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 0.599988 0.478540 0.335389 Biso 1.000000 C
C2 1.0 0.400012 0.978540 0.664611 Biso 1.000000 C
C3 1.0 0.565343 0.284951 0.247069 Biso 1.000000 C
C4 1.0 0.434657 0.784951 0.752931 Biso 1.000000 C
C5 1.0 0.820051 0.131068 0.221607 Biso 1.000000 C
C6 1.0 0.179949 0.631068 0.778393 Biso 1.000000 C
C7 1.0 0.852454 0.314575 0.311063 Biso 1.000000 C
C8 1.0 0.147546 0.814575 0.688937 Biso 1.000000 C
C9 1.0 0.433384 0.302736 0.225481 Biso 1.000000 C
C10 1.0 0.566616 0.802736 0.774519 Biso 1.000000 C
C11 1.0 0.918982 0.966207 0.163350 Biso 1.000000 C
C12 1.0 0.081018 0.466207 0.836650 Biso 1.000000 C
C13 1.0 0.985481 0.337924 0.337883 Biso 1.000000 C
C14 1.0 0.014519 0.837924 0.662117 Biso 1.000000 C
C15 1.0 0.361826 0.153719 0.137821 Biso 1.000000 C
C16 1.0 0.638174 0.653719 0.862179 Biso 1.000000 C
N1 1.0 0.301189 0.035558 0.061467 Biso 1.000000 N
N2 1.0 0.698811 0.535558 0.938533 Biso 1.000000 N
N3 1.0 0.996466 0.823545 0.119663 Biso 1.000000 N
N4 1.0 0.003534 0.323545 0.880337 Biso 1.000000 N
N5 1.0 0.094286 0.359353 0.362478 Biso 1.000000 N
N6 1.0 0.905714 0.859353 0.637522 Biso 1.000000 N
N7 1.0 0.506388 0.632800 0.374078 Biso 1.000000 N
N8 1.0 0.493612 0.132800 0.625922 Biso 1.000000 N
S1 1.0 0.666130 0.056596 0.170540 Biso 1.000000 S
S2 1.0 0.333870 0.556596 0.829460 Biso 1.000000 S
S3 1.0 0.749394 0.533239 0.408636 Biso 1.000000 S
S4 1.0 0.250606 0.033239 0.591364 Biso 1.000000 S
S5 1.0 0.366997 0.554645 0.314596 Biso 1.000000 S
S6 1.0 0.633003 0.054645 0.685404 Biso 1.000000 S
