#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004916.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_20004916
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                68.35932
_cell_angle_beta                 75.32593
_cell_angle_gamma                75.86308
_cell_formula_units_Z            2
_cell_length_a                   8.96023
_cell_length_b                   9.67861
_cell_length_c                   5.83375
_cell_volume                     448.475
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004916
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 0.676972 0.159822 0.366355 Biso 1.000000 C
C2 1.0 0.323028 0.840178 0.633645 Biso 1.000000 C
C3 1.0 0.763757 0.104265 0.564171 Biso 1.000000 C
C4 1.0 0.236243 0.895735 0.435829 Biso 1.000000 C
C5 1.0 0.769081 0.390893 0.527970 Biso 1.000000 C
C6 1.0 0.230919 0.609107 0.472030 Biso 1.000000 C
C7 1.0 0.683262 0.446640 0.338413 Biso 1.000000 C
C8 1.0 0.316738 0.553360 0.661587 Biso 1.000000 C
C9 1.0 0.801785 0.947732 0.631294 Biso 1.000000 C
C10 1.0 0.198215 0.052268 0.368706 Biso 1.000000 C
C11 1.0 0.894884 0.851621 0.808766 Biso 1.000000 C
C12 1.0 0.105117 0.148379 0.191234 Biso 1.000000 C
C13 1.0 0.812879 0.494972 0.608111 Biso 1.000000 C
C14 1.0 0.187121 0.505028 0.391889 Biso 1.000000 C
C15 1.0 0.638844 0.605179 0.233124 Biso 1.000000 C
C16 1.0 0.361156 0.394821 0.766876 Biso 1.000000 C
N1 1.0 0.847095 0.579948 0.677534 Biso 1.000000 N
N2 1.0 0.152905 0.420052 0.322466 Biso 1.000000 N
N3 1.0 0.593368 0.734343 0.149520 Biso 1.000000 N
N4 1.0 0.406632 0.265657 0.850480 Biso 1.000000 N
N5 1.0 0.649321 0.058128 0.288171 Biso 1.000000 N
N6 1.0 0.350679 0.941872 0.711829 Biso 1.000000 N
N7 1.0 0.976395 0.772272 0.950214 Biso 1.000000 N
N8 1.0 0.023605 0.227728 0.049786 Biso 1.000000 N
S1 1.0 0.725103 0.887545 0.446084 Biso 1.000000 S
S2 1.0 0.274897 0.112455 0.553916 Biso 1.000000 S
S3 1.0 0.827408 0.203932 0.706569 Biso 1.000000 S
S4 1.0 0.172592 0.796068 0.293431 Biso 1.000000 S
S5 1.0 0.604021 0.348991 0.210468 Biso 1.000000 S
S6 1.0 0.395979 0.651009 0.789532 Biso 1.000000 S
