#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004917.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_20004917
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                72.63556
_cell_angle_beta                 65.12623
_cell_angle_gamma                48.98369
_cell_formula_units_Z            2
_cell_length_a                   13.46288
_cell_length_b                   7.27052
_cell_length_c                   6.89374
_cell_volume                     461.656
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004917
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 0.223787 0.247537 0.882583 Biso 1.000000 C
C2 1.0 0.776213 0.752463 0.117417 Biso 1.000000 C
C3 1.0 0.213157 0.207797 0.102678 Biso 1.000000 C
C4 1.0 0.786843 0.792203 0.897322 Biso 1.000000 C
C5 1.0 0.333783 0.410597 0.037794 Biso 1.000000 C
C6 1.0 0.666217 0.589403 0.962206 Biso 1.000000 C
C7 1.0 0.342393 0.454430 0.825407 Biso 1.000000 C
C8 1.0 0.657607 0.545570 0.174593 Biso 1.000000 C
C9 1.0 0.115078 0.168395 0.217508 Biso 1.000000 C
C10 1.0 0.884922 0.831605 0.782492 Biso 1.000000 C
C11 1.0 0.344907 0.540374 0.134844 Biso 1.000000 C
C12 1.0 0.655093 0.459626 0.865156 Biso 1.000000 C
C13 1.0 0.359963 0.632963 0.707324 Biso 1.000000 C
C14 1.0 0.640037 0.367037 0.292676 Biso 1.000000 C
C15 1.0 0.068491 0.138075 0.440667 Biso 1.000000 C
C16 1.0 0.931509 0.861925 0.559333 Biso 1.000000 C
N1 1.0 0.026417 0.119755 0.626469 Biso 1.000000 N
N2 1.0 0.973583 0.880245 0.373531 Biso 1.000000 N
N3 1.0 0.357223 0.641575 0.216162 Biso 1.000000 N
N4 1.0 0.642777 0.358425 0.783838 Biso 1.000000 N
N5 1.0 0.377631 0.776310 0.610377 Biso 1.000000 N
N6 1.0 0.622369 0.223690 0.389623 Biso 1.000000 N
N7 1.0 0.142529 0.241385 0.829374 Biso 1.000000 N
N8 1.0 0.857471 0.758615 0.170626 Biso 1.000000 N
S1 1.0 0.313936 0.195162 0.210845 Biso 1.000000 S
S2 1.0 0.686064 0.804838 0.789155 Biso 1.000000 S
S3 1.0 0.338189 0.299043 0.679202 Biso 1.000000 S
S4 1.0 0.661811 0.700957 0.320798 Biso 1.000000 S
S5 1.0 0.053761 0.170395 0.039139 Biso 1.000000 S
S6 1.0 0.946239 0.829605 0.960861 Biso 1.000000 S
