#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004898.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_20004898
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                 74.52907
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   3.80504
_cell_length_b                   9.79462
_cell_length_c                   12.46469
_cell_volume                     447.713
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004898
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 0.947442 0.088600 0.665992 Biso 1.000000 C
C2 1.0 0.052558 0.588600 0.334008 Biso 1.000000 C
C3 1.0 0.680250 0.091612 0.770639 Biso 1.000000 C
C4 1.0 0.319750 0.591612 0.229361 Biso 1.000000 C
C5 1.0 0.676192 0.367881 0.770900 Biso 1.000000 C
C6 1.0 0.323808 0.867881 0.229100 Biso 1.000000 C
C7 1.0 0.943814 0.365876 0.671674 Biso 1.000000 C
C8 1.0 0.056186 0.865876 0.328326 Biso 1.000000 C
C9 1.0 0.596598 0.958259 0.807715 Biso 1.000000 C
C10 1.0 0.403402 0.458259 0.192285 Biso 1.000000 C
C11 1.0 0.341257 0.923159 0.908126 Biso 1.000000 C
C12 1.0 0.658743 0.423159 0.091874 Biso 1.000000 C
C13 1.0 0.562543 0.498602 0.817135 Biso 1.000000 C
C14 1.0 0.437457 0.998602 0.182865 Biso 1.000000 C
C15 1.0 0.102734 0.491517 0.626499 Biso 1.000000 C
C16 1.0 0.897266 0.991517 0.373501 Biso 1.000000 C
N1 1.0 0.478005 0.609484 0.848232 Biso 1.000000 N
N2 1.0 0.521995 0.109484 0.151768 Biso 1.000000 N
N3 1.0 0.251430 0.591906 0.588944 Biso 1.000000 N
N4 1.0 0.748570 0.091906 0.411056 Biso 1.000000 N
N5 1.0 0.057800 0.966022 0.625981 Biso 1.000000 N
N6 1.0 0.942200 0.466022 0.374019 Biso 1.000000 N
N7 1.0 0.123471 0.901857 0.992181 Biso 1.000000 N
N8 1.0 0.876529 0.401857 0.007819 Biso 1.000000 N
S1 1.0 0.848170 0.844604 0.710667 Biso 1.000000 S
S2 1.0 0.151830 0.344604 0.289333 Biso 1.000000 S
S3 1.0 0.452827 0.229314 0.848817 Biso 1.000000 S
S4 1.0 0.547173 0.729314 0.151183 Biso 1.000000 S
S5 1.0 0.152945 0.230505 0.586810 Biso 1.000000 S
S6 1.0 0.847055 0.730505 0.413190 Biso 1.000000 S
