#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004923.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_20004923
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                 60.29065
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.34525
_cell_length_b                   6.89923
_cell_length_c                   7.29501
_cell_volume                     452.233
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004923
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 0.269067 0.197264 0.742816 Biso 1.000000 C
C2 1.0 0.730933 0.697264 0.257184 Biso 1.000000 C
C3 1.0 0.217497 0.003991 0.762250 Biso 1.000000 C
C4 1.0 0.782503 0.503991 0.237750 Biso 1.000000 C
C5 1.0 0.463004 0.880063 0.770974 Biso 1.000000 C
C6 1.0 0.536996 0.380063 0.229026 Biso 1.000000 C
C7 1.0 0.515014 0.066788 0.749156 Biso 1.000000 C
C8 1.0 0.484986 0.566788 0.250844 Biso 1.000000 C
C9 1.0 0.089724 0.001296 0.743705 Biso 1.000000 C
C10 1.0 0.910276 0.501296 0.256295 Biso 1.000000 C
C11 1.0 0.556848 0.726424 0.763275 Biso 1.000000 C
C12 1.0 0.443152 0.226424 0.236725 Biso 1.000000 C
C13 1.0 0.657737 0.093223 0.728827 Biso 1.000000 C
C14 1.0 0.342263 0.593223 0.271173 Biso 1.000000 C
C15 1.0 0.007995 0.833254 0.757573 Biso 1.000000 C
C16 1.0 0.992005 0.333254 0.242427 Biso 1.000000 C
N1 1.0 0.944973 0.688328 0.771920 Biso 1.000000 N
N2 1.0 0.055028 0.188328 0.228080 Biso 1.000000 N
N3 1.0 0.629866 0.594742 0.758066 Biso 1.000000 N
N4 1.0 0.370134 0.094742 0.241934 Biso 1.000000 N
N5 1.0 0.772959 0.107956 0.720707 Biso 1.000000 N
N6 1.0 0.227041 0.607956 0.279293 Biso 1.000000 N
N7 1.0 0.190711 0.331662 0.712111 Biso 1.000000 N
N8 1.0 0.809289 0.831662 0.287889 Biso 1.000000 N
S1 1.0 0.290459 0.795771 0.813613 Biso 1.000000 S
S2 1.0 0.709541 0.295771 0.186387 Biso 1.000000 S
S3 1.0 0.423953 0.282387 0.756801 Biso 1.000000 S
S4 1.0 0.576047 0.782387 0.243199 Biso 1.000000 S
S5 1.0 0.047066 0.236622 0.706707 Biso 1.000000 S
S6 1.0 0.952934 0.736622 0.293293 Biso 1.000000 S
