#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005004.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_20005004
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                97.08376
_cell_angle_beta                 64.00419
_cell_angle_gamma                44.07410
_cell_formula_units_Z            2
_cell_length_a                   6.84587
_cell_length_b                   8.09449
_cell_length_c                   17.97524
_cell_volume                     444.184
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005004
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 0.748879 0.830340 0.712261 Biso 1.000000 C
C2 1.0 0.251121 0.169660 0.287739 Biso 1.000000 C
C3 1.0 0.563619 0.841298 0.691200 Biso 1.000000 C
C4 1.0 0.436381 0.158702 0.308800 Biso 1.000000 C
C5 1.0 0.422538 0.712643 0.818672 Biso 1.000000 C
C6 1.0 0.577462 0.287357 0.181328 Biso 1.000000 C
C7 1.0 0.580454 0.718894 0.844142 Biso 1.000000 C
C8 1.0 0.419546 0.281106 0.155858 Biso 1.000000 C
C9 1.0 0.603601 0.881939 0.615573 Biso 1.000000 C
C10 1.0 0.396399 0.118061 0.384427 Biso 1.000000 C
C11 1.0 0.317377 0.617708 0.853418 Biso 1.000000 C
C12 1.0 0.682623 0.382292 0.146582 Biso 1.000000 C
C13 1.0 0.627391 0.634287 0.906576 Biso 1.000000 C
C14 1.0 0.372609 0.365713 0.093424 Biso 1.000000 C
C15 1.0 0.444276 0.915666 0.578171 Biso 1.000000 C
C16 1.0 0.555724 0.084334 0.421829 Biso 1.000000 C
N1 1.0 0.308815 0.946324 0.547721 Biso 1.000000 N
N2 1.0 0.691185 0.053676 0.452279 Biso 1.000000 N
N3 1.0 0.220249 0.545528 0.880760 Biso 1.000000 N
N4 1.0 0.779751 0.454472 0.119240 Biso 1.000000 N
N5 1.0 0.668006 0.565718 0.957919 Biso 1.000000 N
N6 1.0 0.331994 0.434283 0.042081 Biso 1.000000 N
N7 1.0 0.930075 0.845835 0.655240 Biso 1.000000 N
N8 1.0 0.069925 0.154165 0.344760 Biso 1.000000 N
S1 1.0 0.319038 0.810995 0.746490 Biso 1.000000 S
S2 1.0 0.680962 0.189005 0.253510 Biso 1.000000 S
S3 1.0 0.729569 0.828200 0.812811 Biso 1.000000 S
S4 1.0 0.270431 0.171800 0.187189 Biso 1.000000 S
S5 1.0 0.876042 0.891434 0.576092 Biso 1.000000 S
S6 1.0 0.123958 0.108566 0.423908 Biso 1.000000 S
