#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005006.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_20005006
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                90
_cell_angle_beta                 53.21458
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.99909
_cell_length_b                   10.19997
_cell_length_c                   8.22265
_cell_volume                     470.134
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005006
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 0.855962 0.798603 0.338711 Biso 1.000000 C
C2 1.0 0.855962 0.201397 0.838711 Biso 1.000000 C
C3 1.0 0.703932 0.791541 0.553780 Biso 1.000000 C
C4 1.0 0.703932 0.208459 0.053780 Biso 1.000000 C
C5 1.0 0.373496 0.668934 0.541397 Biso 1.000000 C
C6 1.0 0.373496 0.331066 0.041397 Biso 1.000000 C
C7 1.0 0.518905 0.674788 0.333108 Biso 1.000000 C
C8 1.0 0.518905 0.325212 0.833108 Biso 1.000000 C
C9 1.0 0.784552 0.877238 0.632061 Biso 1.000000 C
C10 1.0 0.784552 0.122762 0.132061 Biso 1.000000 C
C11 1.0 0.127385 0.640859 0.647326 Biso 1.000000 C
C12 1.0 0.127385 0.359141 0.147326 Biso 1.000000 C
C13 1.0 0.417146 0.648958 0.230194 Biso 1.000000 C
C14 1.0 0.417146 0.351042 0.730194 Biso 1.000000 C
C15 1.0 0.669880 0.902255 0.839396 Biso 1.000000 C
C16 1.0 0.669880 0.097745 0.339396 Biso 1.000000 C
N1 1.0 0.567421 0.923025 0.012709 Biso 1.000000 N
N2 1.0 0.567421 0.076975 0.512709 Biso 1.000000 N
N3 1.0 0.923378 0.618552 0.739297 Biso 1.000000 N
N4 1.0 0.923378 0.381448 0.239297 Biso 1.000000 N
N5 1.0 0.329417 0.624363 0.149619 Biso 1.000000 N
N6 1.0 0.329417 0.375637 0.649619 Biso 1.000000 N
N7 1.0 0.037587 0.881117 0.256471 Biso 1.000000 N
N8 1.0 0.037587 0.118883 0.756471 Biso 1.000000 N
S1 1.0 0.459143 0.687565 0.702521 Biso 1.000000 S
S2 1.0 0.459143 0.312435 0.202521 Biso 1.000000 S
S3 1.0 0.827028 0.705428 0.174498 Biso 1.000000 S
S4 1.0 0.827028 0.294572 0.674498 Biso 1.000000 S
S5 1.0 0.045289 0.951729 0.432640 Biso 1.000000 S
S6 1.0 0.045289 0.048271 0.932640 Biso 1.000000 S
