#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004975.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_20004975
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                 31.35535
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.11681
_cell_length_b                   10.27588
_cell_length_c                   11.91727
_cell_volume                     453.494
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004975
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 0.144751 0.962040 0.582998 Biso 1.000000 C
C2 1.0 0.855249 0.462040 0.417002 Biso 1.000000 C
C3 1.0 0.976483 0.917654 0.769007 Biso 1.000000 C
C4 1.0 0.023517 0.417654 0.230993 Biso 1.000000 C
C5 1.0 0.901152 0.168607 0.875235 Biso 1.000000 C
C6 1.0 0.098848 0.668607 0.124765 Biso 1.000000 C
C7 1.0 0.065081 0.212463 0.695192 Biso 1.000000 C
C8 1.0 0.934919 0.712463 0.304808 Biso 1.000000 C
C9 1.0 0.959776 0.781982 0.775936 Biso 1.000000 C
C10 1.0 0.040224 0.281982 0.224064 Biso 1.000000 C
C11 1.0 0.773396 0.261771 0.018996 Biso 1.000000 C
C12 1.0 0.226604 0.761771 0.981004 Biso 1.000000 C
C13 1.0 0.087644 0.349331 0.669033 Biso 1.000000 C
C14 1.0 0.912356 0.849331 0.330967 Biso 1.000000 C
C15 1.0 0.802004 0.703775 0.940150 Biso 1.000000 C
C16 1.0 0.197996 0.203775 0.059850 Biso 1.000000 C
N1 1.0 0.659689 0.644173 0.083769 Biso 1.000000 N
N2 1.0 0.340311 0.144173 0.916231 Biso 1.000000 N
N3 1.0 0.661110 0.333834 0.143732 Biso 1.000000 N
N4 1.0 0.338890 0.833834 0.856268 Biso 1.000000 N
N5 1.0 0.096673 0.462649 0.657234 Biso 1.000000 N
N6 1.0 0.903327 0.962649 0.342766 Biso 1.000000 N
N7 1.0 0.246910 0.871365 0.459002 Biso 1.000000 N
N8 1.0 0.753090 0.371365 0.540998 Biso 1.000000 N
S1 1.0 0.822821 0.009760 0.961117 Biso 1.000000 S
S2 1.0 0.177179 0.509760 0.038883 Biso 1.000000 S
S3 1.0 0.254230 0.122483 0.489329 Biso 1.000000 S
S4 1.0 0.745770 0.622483 0.510671 Biso 1.000000 S
S5 1.0 0.154916 0.724725 0.552905 Biso 1.000000 S
S6 1.0 0.845084 0.224725 0.447095 Biso 1.000000 S
