#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004872.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_20004872
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                44.72089
_cell_angle_beta                 72.50326
_cell_angle_gamma                54.81521
_cell_formula_units_Z            2
_cell_length_a                   10.71551
_cell_length_b                   5.69108
_cell_length_c                   12.86802
_cell_volume                     443.147
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004872
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 0.674968 0.628171 0.534115 Biso 1.000000 C
C2 1.0 0.325032 0.371829 0.465885 Biso 1.000000 C
C3 1.0 0.768160 0.761146 0.510498 Biso 1.000000 C
C4 1.0 0.231840 0.238854 0.489502 Biso 1.000000 C
C5 1.0 0.773189 0.444150 0.795783 Biso 1.000000 C
C6 1.0 0.226811 0.555850 0.204217 Biso 1.000000 C
C7 1.0 0.683406 0.313173 0.819999 Biso 1.000000 C
C8 1.0 0.316594 0.686827 0.180001 Biso 1.000000 C
C9 1.0 0.798954 0.952281 0.365134 Biso 1.000000 C
C10 1.0 0.201046 0.047719 0.634866 Biso 1.000000 C
C11 1.0 0.813206 0.372921 0.915278 Biso 1.000000 C
C12 1.0 0.186794 0.627079 0.084722 Biso 1.000000 C
C13 1.0 0.636617 0.123931 0.961821 Biso 1.000000 C
C14 1.0 0.363383 0.876069 0.038179 Biso 1.000000 C
C15 1.0 0.892298 0.110183 0.302989 Biso 1.000000 C
C16 1.0 0.107702 0.889817 0.697011 Biso 1.000000 C
N1 1.0 0.973783 0.229012 0.256210 Biso 1.000000 N
N2 1.0 0.026217 0.770988 0.743790 Biso 1.000000 N
N3 1.0 0.842901 0.312212 0.015313 Biso 1.000000 N
N4 1.0 0.157099 0.687788 0.984687 Biso 1.000000 N
N5 1.0 0.595170 0.979403 0.077070 Biso 1.000000 N
N6 1.0 0.404830 0.020597 0.922930 Biso 1.000000 N
N7 1.0 0.635092 0.713140 0.418402 Biso 1.000000 N
N8 1.0 0.364908 0.286860 0.581598 Biso 1.000000 N
S1 1.0 0.841081 0.712115 0.633246 Biso 1.000000 S
S2 1.0 0.158919 0.287885 0.366754 Biso 1.000000 S
S3 1.0 0.606774 0.362453 0.698545 Biso 1.000000 S
S4 1.0 0.393226 0.637547 0.301455 Biso 1.000000 S
S5 1.0 0.708540 0.954072 0.273121 Biso 1.000000 S
S6 1.0 0.291460 0.045928 0.726879 Biso 1.000000 S
