#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005034.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_20005034
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                 41.72825
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.70674
_cell_length_b                   9.72907
_cell_length_c                   10.34599
_cell_volume                     449.332
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005034
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 0.503458 0.157542 0.339778 Biso 1.000000 C
C2 1.0 0.496542 0.657542 0.660222 Biso 1.000000 C
C3 1.0 0.795882 0.160229 0.253615 Biso 1.000000 C
C4 1.0 0.204118 0.660229 0.746385 Biso 1.000000 C
C5 1.0 0.827357 0.435789 0.208296 Biso 1.000000 C
C6 1.0 0.172643 0.935789 0.791704 Biso 1.000000 C
C7 1.0 0.548117 0.433684 0.286661 Biso 1.000000 C
C8 1.0 0.451883 0.933684 0.713339 Biso 1.000000 C
C9 1.0 0.889875 0.025984 0.232018 Biso 1.000000 C
C10 1.0 0.110125 0.525984 0.767982 Biso 1.000000 C
C11 1.0 0.962774 0.567260 0.157710 Biso 1.000000 C
C12 1.0 0.037226 0.067260 0.842290 Biso 1.000000 C
C13 1.0 0.424263 0.559894 0.302814 Biso 1.000000 C
C14 1.0 0.575737 0.059894 0.697186 Biso 1.000000 C
C15 1.0 0.168410 0.989191 0.150784 Biso 1.000000 C
C16 1.0 0.831590 0.489191 0.849216 Biso 1.000000 C
N1 1.0 0.404550 0.966020 0.080094 Biso 1.000000 N
N2 1.0 0.595450 0.466020 0.919906 Biso 1.000000 N
N3 1.0 0.053328 0.679546 0.123716 Biso 1.000000 N
N4 1.0 0.946672 0.179546 0.876284 Biso 1.000000 N
N5 1.0 0.317018 0.662562 0.318550 Biso 1.000000 N
N6 1.0 0.682982 0.162562 0.681450 Biso 1.000000 N
N7 1.0 0.382331 0.034723 0.381838 Biso 1.000000 N
N8 1.0 0.617669 0.534723 0.618162 Biso 1.000000 N
S1 1.0 0.034972 0.298419 0.170305 Biso 1.000000 S
S2 1.0 0.965028 0.798419 0.829695 Biso 1.000000 S
S3 1.0 0.291327 0.299817 0.390533 Biso 1.000000 S
S4 1.0 0.708673 0.799817 0.609467 Biso 1.000000 S
S5 1.0 0.613892 0.912307 0.315053 Biso 1.000000 S
S6 1.0 0.386108 0.412307 0.684947 Biso 1.000000 S
