#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004895.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_20004895
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                 54.61125
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   3.81376
_cell_length_b                   9.72427
_cell_length_c                   14.62739
_cell_volume                     442.246
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004895
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 0.424856 0.829183 0.835548 Biso 1.000000 C
C2 1.0 0.575144 0.329183 0.164452 Biso 1.000000 C
C3 1.0 0.483394 0.826450 0.730217 Biso 1.000000 C
C4 1.0 0.516606 0.326450 0.269783 Biso 1.000000 C
C5 1.0 0.558194 0.549225 0.720473 Biso 1.000000 C
C6 1.0 0.441806 0.049225 0.279527 Biso 1.000000 C
C7 1.0 0.509963 0.550850 0.821310 Biso 1.000000 C
C8 1.0 0.490037 0.050850 0.178690 Biso 1.000000 C
C9 1.0 0.451310 0.959976 0.700994 Biso 1.000000 C
C10 1.0 0.548690 0.459976 0.299006 Biso 1.000000 C
C11 1.0 0.600621 0.417829 0.672089 Biso 1.000000 C
C12 1.0 0.399379 0.917829 0.327911 Biso 1.000000 C
C13 1.0 0.534526 0.424518 0.865953 Biso 1.000000 C
C14 1.0 0.465474 0.924518 0.134047 Biso 1.000000 C
C15 1.0 0.477624 0.995305 0.603887 Biso 1.000000 C
C16 1.0 0.522376 0.495305 0.396113 Biso 1.000000 C
N1 1.0 0.490982 0.016119 0.523245 Biso 1.000000 N
N2 1.0 0.509018 0.516119 0.476755 Biso 1.000000 N
N3 1.0 0.622073 0.306493 0.639113 Biso 1.000000 N
N4 1.0 0.377926 0.806493 0.360887 Biso 1.000000 N
N5 1.0 0.570317 0.323388 0.903067 Biso 1.000000 N
N6 1.0 0.429683 0.823388 0.096933 Biso 1.000000 N
N7 1.0 0.356731 0.951635 0.882746 Biso 1.000000 N
N8 1.0 0.643269 0.451635 0.117254 Biso 1.000000 N
S1 1.0 0.578202 0.688434 0.641714 Biso 1.000000 S
S2 1.0 0.421798 0.188434 0.358286 Biso 1.000000 S
S3 1.0 0.439549 0.687573 0.908509 Biso 1.000000 S
S4 1.0 0.560451 0.187573 0.091491 Biso 1.000000 S
S5 1.0 0.362133 0.073374 0.803667 Biso 1.000000 S
S6 1.0 0.637867 0.573374 0.196333 Biso 1.000000 S
