#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004933.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_20004933
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                69.41868
_cell_angle_beta                 58.34325
_cell_angle_gamma                46.64732
_cell_formula_units_Z            2
_cell_length_a                   12.85275
_cell_length_b                   9.70735
_cell_length_c                   5.85893
_cell_volume                     452.404
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004933
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 0.686480 0.142436 0.446126 Biso 1.000000 C
C2 1.0 0.313520 0.857564 0.553874 Biso 1.000000 C
C3 1.0 0.770232 0.119042 0.163123 Biso 1.000000 C
C4 1.0 0.229768 0.880958 0.836877 Biso 1.000000 C
C5 1.0 0.774151 0.830407 0.191007 Biso 1.000000 C
C6 1.0 0.225849 0.169593 0.808993 Biso 1.000000 C
C7 1.0 0.690447 0.853648 0.465076 Biso 1.000000 C
C8 1.0 0.309553 0.146352 0.534924 Biso 1.000000 C
C9 1.0 0.801278 0.246068 0.058680 Biso 1.000000 C
C10 1.0 0.198722 0.753932 0.941320 Biso 1.000000 C
C11 1.0 0.890727 0.257842 0.788767 Biso 1.000000 C
C12 1.0 0.109273 0.742158 0.211233 Biso 1.000000 C
C13 1.0 0.812120 0.690239 0.067776 Biso 1.000000 C
C14 1.0 0.187880 0.309761 0.932224 Biso 1.000000 C
C15 1.0 0.641244 0.742297 0.611851 Biso 1.000000 C
C16 1.0 0.358756 0.257703 0.388149 Biso 1.000000 C
N1 1.0 0.841141 0.576161 0.967999 Biso 1.000000 N
N2 1.0 0.158859 0.423839 0.032001 Biso 1.000000 N
N3 1.0 0.592413 0.659734 0.738395 Biso 1.000000 N
N4 1.0 0.407587 0.340266 0.261605 Biso 1.000000 N
N5 1.0 0.654983 0.273484 0.551533 Biso 1.000000 N
N6 1.0 0.345018 0.726516 0.448467 Biso 1.000000 N
N7 1.0 0.969917 0.261596 0.565620 Biso 1.000000 N
N8 1.0 0.030083 0.738404 0.434380 Biso 1.000000 N
S1 1.0 0.722932 0.379828 0.318909 Biso 1.000000 S
S2 1.0 0.277068 0.620172 0.681091 Biso 1.000000 S
S3 1.0 0.835783 0.958441 0.957183 Biso 1.000000 S
S4 1.0 0.164217 0.041559 0.042817 Biso 1.000000 S
S5 1.0 0.620293 0.016714 0.674323 Biso 1.000000 S
S6 1.0 0.379707 0.983286 0.325677 Biso 1.000000 S
