#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004890.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_20004890
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                 54.57889
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   3.82609
_cell_length_b                   9.74463
_cell_length_c                   14.57750
_cell_volume                     442.910
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004890
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 0.061604 0.587422 0.165774 Biso 1.000000 C
C2 1.0 0.938396 0.087422 0.834226 Biso 1.000000 C
C3 1.0 0.008416 0.589834 0.270823 Biso 1.000000 C
C4 1.0 0.991584 0.089834 0.729177 Biso 1.000000 C
C5 1.0 0.939951 0.866483 0.280513 Biso 1.000000 C
C6 1.0 0.060049 0.366483 0.719487 Biso 1.000000 C
C7 1.0 0.985287 0.865359 0.179670 Biso 1.000000 C
C8 1.0 0.014713 0.365359 0.820330 Biso 1.000000 C
C9 1.0 0.044403 0.456645 0.299334 Biso 1.000000 C
C10 1.0 0.955597 0.956645 0.700666 Biso 1.000000 C
C11 1.0 0.907897 0.997474 0.328062 Biso 1.000000 C
C12 1.0 0.092103 0.497474 0.671938 Biso 1.000000 C
C13 1.0 0.970340 0.992022 0.133942 Biso 1.000000 C
C14 1.0 0.029660 0.492022 0.866058 Biso 1.000000 C
C15 1.0 0.022921 0.421206 0.396063 Biso 1.000000 C
C16 1.0 0.977079 0.921206 0.603937 Biso 1.000000 C
N1 1.0 0.013316 0.399833 0.476355 Biso 1.000000 N
N2 1.0 0.986684 0.899834 0.523645 Biso 1.000000 N
N3 1.0 0.894369 0.108401 0.360430 Biso 1.000000 N
N4 1.0 0.105631 0.608401 0.639570 Biso 1.000000 N
N5 1.0 0.943454 0.093522 0.095737 Biso 1.000000 N
N6 1.0 0.056546 0.593522 0.904263 Biso 1.000000 N
N7 1.0 0.128713 0.465330 0.118258 Biso 1.000000 N
N8 1.0 0.871287 0.965330 0.881742 Biso 1.000000 N
S1 1.0 0.914191 0.727100 0.359934 Biso 1.000000 S
S2 1.0 0.085809 0.227100 0.640066 Biso 1.000000 S
S3 1.0 0.043084 0.729058 0.093430 Biso 1.000000 S
S4 1.0 0.956916 0.229058 0.906570 Biso 1.000000 S
S5 1.0 0.129231 0.343722 0.196621 Biso 1.000000 S
S6 1.0 0.870769 0.843722 0.803379 Biso 1.000000 S
