#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005045.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_20005045
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                 81.80270
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.65192
_cell_length_b                   9.71648
_cell_length_c                   7.03401
_cell_volume                     449.986
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005045
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 0.158597 0.281775 0.650800 Biso 1.000000 C
C2 1.0 0.841403 0.781775 0.349200 Biso 1.000000 C
C3 1.0 0.951002 0.284372 0.736404 Biso 1.000000 C
C4 1.0 0.048998 0.784372 0.263596 Biso 1.000000 C
C5 1.0 0.966640 0.559990 0.784125 Biso 1.000000 C
C6 1.0 0.033360 0.059990 0.215875 Biso 1.000000 C
C7 1.0 0.168257 0.557767 0.704611 Biso 1.000000 C
C8 1.0 0.831743 0.057767 0.295388 Biso 1.000000 C
C9 1.0 0.881191 0.149862 0.767086 Biso 1.000000 C
C10 1.0 0.118809 0.649862 0.232914 Biso 1.000000 C
C11 1.0 0.684136 0.112107 0.851044 Biso 1.000000 C
C12 1.0 0.315864 0.612107 0.148956 Biso 1.000000 C
C13 1.0 0.885448 0.690058 0.848662 Biso 1.000000 C
C14 1.0 0.114552 0.190058 0.151338 Biso 1.000000 C
C15 1.0 0.281608 0.681927 0.699950 Biso 1.000000 C
C16 1.0 0.718392 0.181927 0.300050 Biso 1.000000 C
N1 1.0 0.832180 0.801468 0.894597 Biso 1.000000 N
N2 1.0 0.167820 0.301468 0.105403 Biso 1.000000 N
N3 1.0 0.378112 0.782727 0.694005 Biso 1.000000 N
N4 1.0 0.621888 0.282727 0.305995 Biso 1.000000 N
N5 1.0 0.241183 0.158694 0.617925 Biso 1.000000 N
N6 1.0 0.758817 0.658694 0.382075 Biso 1.000000 N
N7 1.0 0.519116 0.087063 0.923660 Biso 1.000000 N
N8 1.0 0.480884 0.587063 0.076340 Biso 1.000000 N
S1 1.0 0.077911 0.036277 0.691987 Biso 1.000000 S
S2 1.0 0.922089 0.536277 0.308013 Biso 1.000000 S
S3 1.0 0.792593 0.423752 0.810288 Biso 1.000000 S
S4 1.0 0.207407 0.923752 0.189712 Biso 1.000000 S
S5 1.0 0.316488 0.425201 0.589140 Biso 1.000000 S
S6 1.0 0.683512 0.925201 0.410860 Biso 1.000000 S
