#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005027.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_20005027
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                 39.11619
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   5.31486
_cell_length_b                   9.67908
_cell_length_c                   14.35179
_cell_volume                     465.789
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005027
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 0.581701 0.391057 0.807286 Biso 1.000000 C
C2 1.0 0.418300 0.891057 0.192714 Biso 1.000000 C
C3 1.0 0.587762 0.394676 0.706473 Biso 1.000000 C
C4 1.0 0.412238 0.894676 0.293527 Biso 1.000000 C
C5 1.0 0.508577 0.671331 0.727732 Biso 1.000000 C
C6 1.0 0.491423 0.171331 0.272268 Biso 1.000000 C
C7 1.0 0.493165 0.669401 0.827910 Biso 1.000000 C
C8 1.0 0.506835 0.169401 0.172090 Biso 1.000000 C
C9 1.0 0.542818 0.261189 0.684745 Biso 1.000000 C
C10 1.0 0.457182 0.761189 0.315255 Biso 1.000000 C
C11 1.0 0.426144 0.799361 0.706853 Biso 1.000000 C
C12 1.0 0.573856 0.299361 0.293147 Biso 1.000000 C
C13 1.0 0.390957 0.793326 0.904455 Biso 1.000000 C
C14 1.0 0.609043 0.293326 0.095545 Biso 1.000000 C
C15 1.0 0.517196 0.227766 0.596862 Biso 1.000000 C
C16 1.0 0.482804 0.727766 0.403138 Biso 1.000000 C
N1 1.0 0.496403 0.208124 0.522624 Biso 1.000000 N
N2 1.0 0.503597 0.708124 0.477376 Biso 1.000000 N
N3 1.0 0.364240 0.908496 0.692728 Biso 1.000000 N
N4 1.0 0.635760 0.408496 0.307272 Biso 1.000000 N
N5 1.0 0.308206 0.894821 0.967853 Biso 1.000000 N
N6 1.0 0.691794 0.394821 0.032147 Biso 1.000000 N
N7 1.0 0.545706 0.267416 0.856216 Biso 1.000000 N
N8 1.0 0.454294 0.767416 0.143784 Biso 1.000000 N
S1 1.0 0.639344 0.534752 0.615978 Biso 1.000000 S
S2 1.0 0.360656 0.034752 0.384022 Biso 1.000000 S
S3 1.0 0.588516 0.536148 0.879699 Biso 1.000000 S
S4 1.0 0.411484 0.036148 0.120301 Biso 1.000000 S
S5 1.0 0.512405 0.146397 0.785612 Biso 1.000000 S
S6 1.0 0.487595 0.646397 0.214388 Biso 1.000000 S
