#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004925.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_20004925
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                 59.65271
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   10.43981
_cell_length_b                   6.85491
_cell_length_c                   7.33987
_cell_volume                     453.297
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004925
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 0.233701 0.959124 0.261458 Biso 1.000000 C
C2 1.0 0.766299 0.459124 0.738542 Biso 1.000000 C
C3 1.0 0.284264 0.763895 0.239312 Biso 1.000000 C
C4 1.0 0.715736 0.263895 0.760688 Biso 1.000000 C
C5 1.0 0.040662 0.645470 0.228359 Biso 1.000000 C
C6 1.0 0.959338 0.145470 0.771641 Biso 1.000000 C
C7 1.0 0.989283 0.833825 0.253668 Biso 1.000000 C
C8 1.0 0.010717 0.333825 0.746332 Biso 1.000000 C
C9 1.0 0.410773 0.758375 0.257642 Biso 1.000000 C
C10 1.0 0.589227 0.258375 0.742358 Biso 1.000000 C
C11 1.0 0.947705 0.492345 0.232611 Biso 1.000000 C
C12 1.0 0.052295 0.992345 0.767389 Biso 1.000000 C
C13 1.0 0.847073 0.863069 0.276773 Biso 1.000000 C
C14 1.0 0.152927 0.363069 0.723227 Biso 1.000000 C
C15 1.0 0.493448 0.589474 0.238645 Biso 1.000000 C
C16 1.0 0.506552 0.089474 0.761355 Biso 1.000000 C
N1 1.0 0.559442 0.445518 0.218893 Biso 1.000000 N
N2 1.0 0.440558 0.945518 0.781107 Biso 1.000000 N
N3 1.0 0.875442 0.361166 0.234392 Biso 1.000000 N
N4 1.0 0.124558 0.861166 0.765608 Biso 1.000000 N
N5 1.0 0.731992 0.880256 0.287859 Biso 1.000000 N
N6 1.0 0.268007 0.380256 0.712141 Biso 1.000000 N
N7 1.0 0.311703 0.092218 0.293691 Biso 1.000000 N
N8 1.0 0.688297 0.592218 0.706309 Biso 1.000000 N
S1 1.0 0.211930 0.557723 0.183289 Biso 1.000000 S
S2 1.0 0.788070 0.057723 0.816711 Biso 1.000000 S
S3 1.0 0.081095 0.048809 0.247838 Biso 1.000000 S
S4 1.0 0.918905 0.548809 0.752162 Biso 1.000000 S
S5 1.0 0.453368 0.993675 0.298247 Biso 1.000000 S
S6 1.0 0.546632 0.493675 0.701753 Biso 1.000000 S
