#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005019.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_20005019
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                 48.69646
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   12.33074
_cell_length_b                   3.72001
_cell_length_c                   13.18372
_cell_volume                     454.297
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005019
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 0.300175 0.091904 0.773811 Biso 1.000000 C
C2 1.0 0.300175 0.908096 0.273811 Biso 1.000000 C
C3 1.0 0.337955 0.087241 0.854455 Biso 1.000000 C
C4 1.0 0.337955 0.912759 0.354454 Biso 1.000000 C
C5 1.0 0.057782 0.080298 0.077137 Biso 1.000000 C
C6 1.0 0.057782 0.919702 0.577137 Biso 1.000000 C
C7 1.0 0.020199 0.079356 0.999744 Biso 1.000000 C
C8 1.0 0.020199 0.920644 0.499744 Biso 1.000000 C
C9 1.0 0.475936 0.229944 0.781897 Biso 1.000000 C
C10 1.0 0.475936 0.770056 0.281897 Biso 1.000000 C
C11 1.0 0.546511 0.268775 0.832481 Biso 1.000000 C
C12 1.0 0.546511 0.731225 0.332481 Biso 1.000000 C
C13 1.0 0.962357 0.218039 0.210726 Biso 1.000000 C
C14 1.0 0.962357 0.781961 0.710726 Biso 1.000000 C
C15 1.0 0.882394 0.205748 0.054526 Biso 1.000000 C
C16 1.0 0.882394 0.794252 0.554526 Biso 1.000000 C
N1 1.0 0.891005 0.337379 0.319785 Biso 1.000000 N
N2 1.0 0.891005 0.662621 0.819785 Biso 1.000000 N
N3 1.0 0.769378 0.309577 0.098336 Biso 1.000000 N
N4 1.0 0.769378 0.690423 0.598336 Biso 1.000000 N
N5 1.0 0.397240 0.225545 0.650654 Biso 1.000000 N
N6 1.0 0.397240 0.774455 0.150654 Biso 1.000000 N
N7 1.0 0.598362 0.295420 0.880886 Biso 1.000000 N
N8 1.0 0.598362 0.704580 0.380886 Biso 1.000000 N
S1 1.0 0.544117 0.344764 0.621339 Biso 1.000000 S
S2 1.0 0.544117 0.655236 0.121339 Biso 1.000000 S
S3 1.0 0.225970 0.933024 0.021486 Biso 1.000000 S
S4 1.0 0.225970 0.066976 0.521486 Biso 1.000000 S
S5 1.0 0.132728 0.937035 0.830154 Biso 1.000000 S
S6 1.0 0.132728 0.062965 0.330154 Biso 1.000000 S
