#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004929.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_20004929
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                59.43561
_cell_angle_beta                 62.79865
_cell_angle_gamma                70.65426
_cell_formula_units_Z            2
_cell_length_a                   7.28573
_cell_length_b                   11.61898
_cell_length_c                   6.92410
_cell_volume                     445.134
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004929
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 0.760409 0.045996 0.797281 Biso 1.000000 C
C2 1.0 0.239591 0.954004 0.202719 Biso 1.000000 C
C3 1.0 0.745204 0.006830 0.034425 Biso 1.000000 C
C4 1.0 0.254796 0.993170 0.965575 Biso 1.000000 C
C5 1.0 0.719314 0.270249 0.930649 Biso 1.000000 C
C6 1.0 0.280686 0.729751 0.069351 Biso 1.000000 C
C7 1.0 0.734756 0.308333 0.701218 Biso 1.000000 C
C8 1.0 0.265244 0.691667 0.298782 Biso 1.000000 C
C9 1.0 0.757762 0.866921 0.158694 Biso 1.000000 C
C10 1.0 0.242238 0.133079 0.841306 Biso 1.000000 C
C11 1.0 0.714709 0.368614 0.997571 Biso 1.000000 C
C12 1.0 0.285291 0.631386 0.002430 Biso 1.000000 C
C13 1.0 0.747864 0.445637 0.534315 Biso 1.000000 C
C14 1.0 0.252136 0.554363 0.465685 Biso 1.000000 C
C15 1.0 0.753912 0.795553 0.396487 Biso 1.000000 C
C16 1.0 0.246088 0.204447 0.603513 Biso 1.000000 C
N1 1.0 0.752913 0.745588 0.592238 Biso 1.000000 N
N2 1.0 0.247087 0.254412 0.407762 Biso 1.000000 N
N3 1.0 0.712293 0.444027 0.063550 Biso 1.000000 N
N4 1.0 0.287707 0.555973 0.936450 Biso 1.000000 N
N5 1.0 0.761244 0.556922 0.390098 Biso 1.000000 N
N6 1.0 0.238756 0.443078 0.609902 Biso 1.000000 N
N7 1.0 0.781649 0.947100 0.743569 Biso 1.000000 N
N8 1.0 0.218351 0.052900 0.256431 Biso 1.000000 N
S1 1.0 0.710434 0.108907 0.169557 Biso 1.000000 S
S2 1.0 0.289566 0.891093 0.830443 Biso 1.000000 S
S3 1.0 0.750366 0.209831 0.568059 Biso 1.000000 S
S4 1.0 0.249634 0.790169 0.431941 Biso 1.000000 S
S5 1.0 0.784863 0.798536 0.972743 Biso 1.000000 S
S6 1.0 0.215137 0.201464 0.027257 Biso 1.000000 S
