#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005039.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_20005039
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                 65.70718
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.74425
_cell_length_b                   6.23449
_cell_length_c                   10.58884
_cell_volume                     465.976
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005039
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 0.648369 0.991685 0.291404 Biso 1.000000 C
C2 1.0 0.648369 0.008315 0.791404 Biso 1.000000 C
C3 1.0 0.549339 0.793165 0.316530 Biso 1.000000 C
C4 1.0 0.549339 0.206835 0.816530 Biso 1.000000 C
C5 1.0 0.786155 0.657520 0.058866 Biso 1.000000 C
C6 1.0 0.786155 0.342480 0.558865 Biso 1.000000 C
C7 1.0 0.888562 0.843660 0.037355 Biso 1.000000 C
C8 1.0 0.888562 0.156340 0.537355 Biso 1.000000 C
C9 1.0 0.413087 0.789664 0.452495 Biso 1.000000 C
C10 1.0 0.413087 0.210336 0.952495 Biso 1.000000 C
C11 1.0 0.845499 0.497660 0.954107 Biso 1.000000 C
C12 1.0 0.845499 0.502340 0.454107 Biso 1.000000 C
C13 1.0 0.054814 0.860809 0.912562 Biso 1.000000 C
C14 1.0 0.054814 0.139191 0.412562 Biso 1.000000 C
C15 1.0 0.285495 0.622267 0.516722 Biso 1.000000 C
C16 1.0 0.285495 0.377733 0.016722 Biso 1.000000 C
N1 1.0 0.179552 0.482306 0.568764 Biso 1.000000 N
N2 1.0 0.179552 0.517694 0.068764 Biso 1.000000 N
N3 1.0 0.887486 0.360873 0.871252 Biso 1.000000 N
N4 1.0 0.887486 0.639127 0.371252 Biso 1.000000 N
N5 1.0 0.191826 0.869197 0.809679 Biso 1.000000 N
N6 1.0 0.191826 0.130803 0.309679 Biso 1.000000 N
N7 1.0 0.590015 0.130709 0.394757 Biso 1.000000 N
N8 1.0 0.590015 0.869291 0.894757 Biso 1.000000 N
S1 1.0 0.578345 0.581959 0.200522 Biso 1.000000 S
S2 1.0 0.578345 0.418041 0.700522 Biso 1.000000 S
S3 1.0 0.845819 0.070903 0.142591 Biso 1.000000 S
S4 1.0 0.845819 0.929097 0.642591 Biso 1.000000 S
S5 1.0 0.417175 0.031433 0.532627 Biso 1.000000 S
S6 1.0 0.417175 0.968567 0.032627 Biso 1.000000 S
