#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005017.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_20005017
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                 81.36038
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.77490
_cell_length_b                   9.82796
_cell_length_c                   6.86477
_cell_volume                     451.893
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005017
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 0.845352 0.595467 0.839220 Biso 1.000000 C
C2 1.0 0.154648 0.095467 0.160780 Biso 1.000000 C
C3 1.0 0.050058 0.593810 0.751973 Biso 1.000000 C
C4 1.0 0.949942 0.093810 0.248027 Biso 1.000000 C
C5 1.0 0.049938 0.319561 0.735018 Biso 1.000000 C
C6 1.0 0.950062 0.819561 0.264982 Biso 1.000000 C
C7 1.0 0.851762 0.320416 0.818035 Biso 1.000000 C
C8 1.0 0.148238 0.820416 0.181965 Biso 1.000000 C
C9 1.0 0.113186 0.726608 0.707146 Biso 1.000000 C
C10 1.0 0.886814 0.226608 0.292854 Biso 1.000000 C
C11 1.0 0.131877 0.190218 0.674542 Biso 1.000000 C
C12 1.0 0.868123 0.690218 0.325458 Biso 1.000000 C
C13 1.0 0.746442 0.194998 0.836191 Biso 1.000000 C
C14 1.0 0.253558 0.694998 0.163809 Biso 1.000000 C
C15 1.0 0.305523 0.764292 0.616218 Biso 1.000000 C
C16 1.0 0.694477 0.264292 0.383782 Biso 1.000000 C
N1 1.0 0.466195 0.789502 0.536928 Biso 1.000000 N
N2 1.0 0.533805 0.289502 0.463072 Biso 1.000000 N
N3 1.0 0.182192 0.079242 0.630131 Biso 1.000000 N
N4 1.0 0.817808 0.579242 0.369869 Biso 1.000000 N
N5 1.0 0.656453 0.093188 0.854150 Biso 1.000000 N
N6 1.0 0.343547 0.593188 0.145850 Biso 1.000000 N
N7 1.0 0.758870 0.716407 0.860622 Biso 1.000000 N
N8 1.0 0.241130 0.216407 0.139378 Biso 1.000000 N
S1 1.0 0.214823 0.457582 0.697108 Biso 1.000000 S
S2 1.0 0.785177 0.957582 0.302892 Biso 1.000000 S
S3 1.0 0.697263 0.453024 0.919179 Biso 1.000000 S
S4 1.0 0.302737 0.953024 0.080821 Biso 1.000000 S
S5 1.0 0.915933 0.837746 0.775604 Biso 1.000000 S
S6 1.0 0.084067 0.337746 0.224396 Biso 1.000000 S
