#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004937.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_20004937
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                60.89134
_cell_angle_beta                 53.55963
_cell_angle_gamma                47.44025
_cell_formula_units_Z            2
_cell_length_a                   9.60546
_cell_length_b                   8.35669
_cell_length_c                   9.52780
_cell_volume                     448.527
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004937
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 0.244410 0.580199 0.255597 Biso 1.000000 C
C2 1.0 0.755590 0.419801 0.744403 Biso 1.000000 C
C3 1.0 0.317944 0.720670 0.155036 Biso 1.000000 C
C4 1.0 0.682056 0.279330 0.844964 Biso 1.000000 C
C5 1.0 0.278864 0.749910 0.444235 Biso 1.000000 C
C6 1.0 0.721136 0.250090 0.555765 Biso 1.000000 C
C7 1.0 0.200002 0.620653 0.542843 Biso 1.000000 C
C8 1.0 0.799998 0.379347 0.457157 Biso 1.000000 C
C9 1.0 0.295995 0.811971 0.996858 Biso 1.000000 C
C10 1.0 0.704005 0.188029 0.003142 Biso 1.000000 C
C11 1.0 0.230254 0.888982 0.532114 Biso 1.000000 C
C12 1.0 0.769746 0.111018 0.467886 Biso 1.000000 C
C13 1.0 0.058768 0.649703 0.722043 Biso 1.000000 C
C14 1.0 0.941232 0.350297 0.277957 Biso 1.000000 C
C15 1.0 0.347968 0.961185 0.861753 Biso 1.000000 C
C16 1.0 0.652032 0.038815 0.138247 Biso 1.000000 C
N1 1.0 0.390294 0.086303 0.751005 Biso 1.000000 N
N2 1.0 0.609706 0.913697 0.248995 Biso 1.000000 N
N3 1.0 0.185598 0.996126 0.614657 Biso 1.000000 N
N4 1.0 0.814402 0.003874 0.385343 Biso 1.000000 N
N5 1.0 0.935041 0.689116 0.865478 Biso 1.000000 N
N6 1.0 0.064959 0.310884 0.134522 Biso 1.000000 N
N7 1.0 0.173892 0.560647 0.184413 Biso 1.000000 N
N8 1.0 0.826108 0.439353 0.815587 Biso 1.000000 N
S1 1.0 0.431667 0.761606 0.214861 Biso 1.000000 S
S2 1.0 0.568333 0.238394 0.785139 Biso 1.000000 S
S3 1.0 0.246660 0.430089 0.463750 Biso 1.000000 S
S4 1.0 0.753340 0.569911 0.536250 Biso 1.000000 S
S5 1.0 0.190624 0.711303 0.990208 Biso 1.000000 S
S6 1.0 0.809376 0.288697 0.009792 Biso 1.000000 S
