#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005048.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_20005048
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                 40.74268
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   3.77305
_cell_length_b                   9.70107
_cell_length_c                   19.12452
_cell_volume                     456.869
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005048
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 0.150837 0.859491 0.339731 Biso 1.000000 C
C2 1.0 0.849163 0.359491 0.660269 Biso 1.000000 C
C3 1.0 0.368255 0.856587 0.238337 Biso 1.000000 C
C4 1.0 0.631745 0.356587 0.761663 Biso 1.000000 C
C5 1.0 0.472340 0.579091 0.227813 Biso 1.000000 C
C6 1.0 0.527660 0.079091 0.772187 Biso 1.000000 C
C7 1.0 0.266806 0.580793 0.325551 Biso 1.000000 C
C8 1.0 0.733194 0.080793 0.674449 Biso 1.000000 C
C9 1.0 0.371930 0.990047 0.210743 Biso 1.000000 C
C10 1.0 0.628070 0.490047 0.789257 Biso 1.000000 C
C11 1.0 0.563048 0.447015 0.184017 Biso 1.000000 C
C12 1.0 0.436952 0.947015 0.815983 Biso 1.000000 C
C13 1.0 0.211900 0.454079 0.370311 Biso 1.000000 C
C14 1.0 0.788100 0.954079 0.629689 Biso 1.000000 C
C15 1.0 0.549562 0.025186 0.116576 Biso 1.000000 C
C16 1.0 0.450438 0.525186 0.883424 Biso 1.000000 C
N1 1.0 0.685267 0.045187 0.038663 Biso 1.000000 N
N2 1.0 0.314733 0.545187 0.961337 Biso 1.000000 N
N3 1.0 0.604205 0.334896 0.156077 Biso 1.000000 N
N4 1.0 0.395795 0.834896 0.843923 Biso 1.000000 N
N5 1.0 0.184958 0.353454 0.407755 Biso 1.000000 N
N6 1.0 0.815042 0.853454 0.592245 Biso 1.000000 N
N7 1.0 0.002581 0.981865 0.385867 Biso 1.000000 N
N8 1.0 0.997419 0.481865 0.614133 Biso 1.000000 N
S1 1.0 0.633582 0.719434 0.149760 Biso 1.000000 S
S2 1.0 0.366418 0.219434 0.850240 Biso 1.000000 S
S3 1.0 0.070277 0.718200 0.408726 Biso 1.000000 S
S4 1.0 0.929724 0.218200 0.591274 Biso 1.000000 S
S5 1.0 0.120251 0.103534 0.310224 Biso 1.000000 S
S6 1.0 0.879749 0.603534 0.689776 Biso 1.000000 S
