#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005000.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_20005000
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                 49.71157
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.75407
_cell_length_b                   9.76885
_cell_length_c                   8.97532
_cell_volume                     451.720
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005000
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 0.186193 0.576726 0.161860 Biso 1.000000 C
C2 1.0 0.813807 0.076726 0.838140 Biso 1.000000 C
C3 1.0 0.305783 0.579402 0.246871 Biso 1.000000 C
C4 1.0 0.694217 0.079402 0.753129 Biso 1.000000 C
C5 1.0 0.267256 0.855003 0.276552 Biso 1.000000 C
C6 1.0 0.732744 0.355003 0.723448 Biso 1.000000 C
C7 1.0 0.147274 0.853018 0.197790 Biso 1.000000 C
C8 1.0 0.852726 0.353018 0.802210 Biso 1.000000 C
C9 1.0 0.339154 0.445630 0.281134 Biso 1.000000 C
C10 1.0 0.660846 0.945630 0.718866 Biso 1.000000 C
C11 1.0 0.294516 0.985471 0.332049 Biso 1.000000 C
C12 1.0 0.705484 0.485471 0.667951 Biso 1.000000 C
C13 1.0 0.055390 0.978492 0.182208 Biso 1.000000 C
C14 1.0 0.944610 0.478492 0.817792 Biso 1.000000 C
C15 1.0 0.449612 0.408735 0.365066 Biso 1.000000 C
C16 1.0 0.550388 0.908735 0.634934 Biso 1.000000 C
N1 1.0 0.540027 0.384946 0.437594 Biso 1.000000 N
N2 1.0 0.459973 0.884946 0.562406 Biso 1.000000 N
N3 1.0 0.309213 0.096967 0.371727 Biso 1.000000 N
N4 1.0 0.690787 0.596967 0.628272 Biso 1.000000 N
N5 1.0 0.979198 0.080153 0.166356 Biso 1.000000 N
N6 1.0 0.020802 0.580153 0.833644 Biso 1.000000 N
N7 1.0 0.133572 0.454311 0.132235 Biso 1.000000 N
N8 1.0 0.866428 0.954311 0.867765 Biso 1.000000 N
S1 1.0 0.399281 0.717854 0.312451 Biso 1.000000 S
S2 1.0 0.600719 0.217854 0.687549 Biso 1.000000 S
S3 1.0 0.097433 0.719050 0.095984 Biso 1.000000 S
S4 1.0 0.902567 0.219050 0.904016 Biso 1.000000 S
S5 1.0 0.217658 0.332522 0.208327 Biso 1.000000 S
S6 1.0 0.782342 0.832522 0.791673 Biso 1.000000 S
