#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005001.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_20005001
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                 78.23376
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.70778
_cell_length_b                   3.73033
_cell_length_c                   12.84516
_cell_volume                     455.390
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005001
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 0.527961 0.618214 0.663625 Biso 1.000000 C
C2 1.0 0.472039 0.118214 0.336375 Biso 1.000000 C
C3 1.0 0.503352 0.767112 0.767721 Biso 1.000000 C
C4 1.0 0.496648 0.267112 0.232279 Biso 1.000000 C
C5 1.0 0.783162 0.809844 0.761210 Biso 1.000000 C
C6 1.0 0.216838 0.309844 0.238790 Biso 1.000000 C
C7 1.0 0.807409 0.648318 0.662681 Biso 1.000000 C
C8 1.0 0.192591 0.148318 0.337319 Biso 1.000000 C
C9 1.0 0.359672 0.756763 0.811409 Biso 1.000000 C
C10 1.0 0.640328 0.256763 0.188591 Biso 1.000000 C
C11 1.0 0.901669 0.877106 0.807716 Biso 1.000000 C
C12 1.0 0.098331 0.377106 0.192284 Biso 1.000000 C
C13 1.0 0.946712 0.532588 0.619568 Biso 1.000000 C
C14 1.0 0.053288 0.032588 0.380432 Biso 1.000000 C
C15 1.0 0.297215 0.860099 0.915678 Biso 1.000000 C
C16 1.0 0.702785 0.360099 0.084322 Biso 1.000000 C
N1 1.0 0.252300 0.938765 0.004184 Biso 1.000000 N
N2 1.0 0.747700 0.438765 0.995816 Biso 1.000000 N
N3 1.0 0.004149 0.940367 0.838799 Biso 1.000000 N
N4 1.0 0.995851 0.440367 0.161201 Biso 1.000000 N
N5 1.0 0.060164 0.427802 0.584661 Biso 1.000000 N
N6 1.0 0.939836 0.927802 0.415339 Biso 1.000000 N
N7 1.0 0.415188 0.510440 0.629100 Biso 1.000000 N
N8 1.0 0.584812 0.010440 0.370900 Biso 1.000000 N
S1 1.0 0.622533 0.961764 0.836329 Biso 1.000000 S
S2 1.0 0.377467 0.461764 0.163671 Biso 1.000000 S
S3 1.0 0.691811 0.556858 0.577449 Biso 1.000000 S
S4 1.0 0.308189 0.056858 0.422551 Biso 1.000000 S
S5 1.0 0.270492 0.585182 0.718740 Biso 1.000000 S
S6 1.0 0.729508 0.085182 0.281260 Biso 1.000000 S
