#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005035.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_20005035
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                90
_cell_angle_beta                 32.03903
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.76560
_cell_length_b                   6.44651
_cell_length_c                   10.83350
_cell_volume                     472.952
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005035
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 0.587800 0.497938 0.589162 Biso 1.000000 C
C2 1.0 0.412200 0.997938 0.410838 Biso 1.000000 C
C3 1.0 0.505296 0.698911 0.686274 Biso 1.000000 C
C4 1.0 0.494704 0.198911 0.313726 Biso 1.000000 C
C5 1.0 0.700754 0.741925 0.700559 Biso 1.000000 C
C6 1.0 0.299246 0.241925 0.299441 Biso 1.000000 C
C7 1.0 0.777818 0.546622 0.610298 Biso 1.000000 C
C8 1.0 0.222182 0.046622 0.389702 Biso 1.000000 C
C9 1.0 0.325149 0.709320 0.804954 Biso 1.000000 C
C10 1.0 0.674851 0.209320 0.195046 Biso 1.000000 C
C11 1.0 0.691008 0.829592 0.829930 Biso 1.000000 C
C12 1.0 0.308992 0.329592 0.170070 Biso 1.000000 C
C13 1.0 0.829085 0.432486 0.666153 Biso 1.000000 C
C14 1.0 0.170915 0.932486 0.333847 Biso 1.000000 C
C15 1.0 0.199436 0.881410 0.915579 Biso 1.000000 C
C16 1.0 0.800564 0.381410 0.084421 Biso 1.000000 C
N1 1.0 0.095938 0.023215 0.000345 Biso 1.000000 N
N2 1.0 0.904062 0.523215 0.999655 Biso 1.000000 N
N3 1.0 0.691970 0.898552 0.928828 Biso 1.000000 N
N4 1.0 0.308030 0.398552 0.071172 Biso 1.000000 N
N5 1.0 0.865630 0.341773 0.720346 Biso 1.000000 N
N6 1.0 0.134370 0.841773 0.279654 Biso 1.000000 N
N7 1.0 0.483203 0.362608 0.629290 Biso 1.000000 N
N8 1.0 0.516797 0.862608 0.370710 Biso 1.000000 N
S1 1.0 0.616250 0.896784 0.661808 Biso 1.000000 S
S2 1.0 0.383750 0.396784 0.338192 Biso 1.000000 S
S3 1.0 0.814343 0.422728 0.430855 Biso 1.000000 S
S4 1.0 0.185657 0.922728 0.569145 Biso 1.000000 S
S5 1.0 0.279619 0.471132 0.782595 Biso 1.000000 S
S6 1.0 0.720381 0.971132 0.217405 Biso 1.000000 S
