#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005044.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_20005044
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                 87.63365
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.21397
_cell_length_b                   6.32552
_cell_length_c                   7.23553
_cell_volume                     467.079
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005044
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 0.124966 0.505953 0.844725 Biso 1.000000 C
C2 1.0 0.875034 0.005953 0.155275 Biso 1.000000 C
C3 1.0 0.081259 0.318917 0.757678 Biso 1.000000 C
C4 1.0 0.918741 0.818917 0.242322 Biso 1.000000 C
C5 1.0 0.332251 0.173054 0.737635 Biso 1.000000 C
C6 1.0 0.667749 0.673054 0.262365 Biso 1.000000 C
C7 1.0 0.374636 0.355505 0.817588 Biso 1.000000 C
C8 1.0 0.625364 0.855505 0.182412 Biso 1.000000 C
C9 1.0 0.951030 0.343299 0.712051 Biso 1.000000 C
C10 1.0 0.048970 0.843299 0.287949 Biso 1.000000 C
C11 1.0 0.423509 0.020094 0.668657 Biso 1.000000 C
C12 1.0 0.576491 0.520094 0.331343 Biso 1.000000 C
C13 1.0 0.510545 0.400704 0.815285 Biso 1.000000 C
C14 1.0 0.489455 0.900704 0.184715 Biso 1.000000 C
C15 1.0 0.871091 0.195423 0.625361 Biso 1.000000 C
C16 1.0 0.128909 0.695423 0.374639 Biso 1.000000 C
N1 1.0 0.803344 0.073288 0.554136 Biso 1.000000 N
N2 1.0 0.196656 0.573288 0.445864 Biso 1.000000 N
N3 1.0 0.493912 0.883585 0.619794 Biso 1.000000 N
N4 1.0 0.506088 0.383585 0.380206 Biso 1.000000 N
N5 1.0 0.622313 0.440012 0.815636 Biso 1.000000 N
N6 1.0 0.377687 0.940012 0.184364 Biso 1.000000 N
N7 1.0 0.038710 0.661241 0.862472 Biso 1.000000 N
N8 1.0 0.961290 0.161241 0.137528 Biso 1.000000 N
S1 1.0 0.170322 0.086514 0.719212 Biso 1.000000 S
S2 1.0 0.829678 0.586514 0.280788 Biso 1.000000 S
S3 1.0 0.279812 0.548665 0.935415 Biso 1.000000 S
S4 1.0 0.720188 0.048665 0.064585 Biso 1.000000 S
S5 1.0 0.897157 0.592337 0.781670 Biso 1.000000 S
S6 1.0 0.102843 0.092337 0.218330 Biso 1.000000 S
