#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004990.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_20004990
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                89.99999
_cell_angle_beta                 56.53442
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.88479
_cell_length_b                   10.32836
_cell_length_c                   7.70387
_cell_volume                     456.994
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004990
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 0.183675 0.709015 0.228033 Biso 1.000000 C
C2 1.0 0.816325 0.209015 0.771967 Biso 1.000000 C
C3 1.0 0.977281 0.666289 0.245620 Biso 1.000000 C
C4 1.0 0.022719 0.166289 0.754380 Biso 1.000000 C
C5 1.0 0.855430 0.916659 0.248793 Biso 1.000000 C
C6 1.0 0.144570 0.416659 0.751207 Biso 1.000000 C
C7 1.0 0.050834 0.958795 0.238944 Biso 1.000000 C
C8 1.0 0.949166 0.458795 0.761056 Biso 1.000000 C
C9 1.0 0.966499 0.531497 0.258521 Biso 1.000000 C
C10 1.0 0.033501 0.031497 0.741479 Biso 1.000000 C
C11 1.0 0.789725 0.455074 0.271239 Biso 1.000000 C
C12 1.0 0.210275 0.955074 0.728761 Biso 1.000000 C
C13 1.0 0.698401 0.011135 0.260771 Biso 1.000000 C
C14 1.0 0.301599 0.511135 0.739229 Biso 1.000000 C
C15 1.0 0.074534 0.094439 0.251661 Biso 1.000000 C
C16 1.0 0.925466 0.594439 0.748339 Biso 1.000000 C
N1 1.0 0.567457 0.085825 0.266083 Biso 1.000000 N
N2 1.0 0.432543 0.585825 0.733917 Biso 1.000000 N
N3 1.0 0.082557 0.206556 0.266385 Biso 1.000000 N
N4 1.0 0.917443 0.706556 0.733615 Biso 1.000000 N
N5 1.0 0.319245 0.617909 0.226560 Biso 1.000000 N
N6 1.0 0.680755 0.117909 0.773440 Biso 1.000000 N
N7 1.0 0.639315 0.397559 0.277954 Biso 1.000000 N
N8 1.0 0.360685 0.897559 0.722046 Biso 1.000000 N
S1 1.0 0.211006 0.472934 0.245980 Biso 1.000000 S
S2 1.0 0.788994 0.972934 0.754019 Biso 1.000000 S
S3 1.0 0.762812 0.759036 0.249102 Biso 1.000000 S
S4 1.0 0.237188 0.259036 0.750898 Biso 1.000000 S
S5 1.0 0.279064 0.868546 0.214185 Biso 1.000000 S
S6 1.0 0.720936 0.368546 0.785815 Biso 1.000000 S
