#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004996.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_20004996
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                 57.45250
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.94455
_cell_length_b                   10.29035
_cell_length_c                   7.59604
_cell_volume                     457.574
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004996
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 0.302829 0.752616 0.261725 Biso 1.000000 C
C2 1.0 0.697171 0.252616 0.738275 Biso 1.000000 C
C3 1.0 0.506051 0.796805 0.244558 Biso 1.000000 C
C4 1.0 0.493949 0.296805 0.755442 Biso 1.000000 C
C5 1.0 0.632208 0.546161 0.238054 Biso 1.000000 C
C6 1.0 0.367792 0.046161 0.761946 Biso 1.000000 C
C7 1.0 0.435331 0.502329 0.255807 Biso 1.000000 C
C8 1.0 0.564669 0.002329 0.744193 Biso 1.000000 C
C9 1.0 0.507145 0.932383 0.245800 Biso 1.000000 C
C10 1.0 0.492855 0.432383 0.754200 Biso 1.000000 C
C11 1.0 0.787704 0.453102 0.230453 Biso 1.000000 C
C12 1.0 0.212296 0.953102 0.769547 Biso 1.000000 C
C13 1.0 0.403102 0.365715 0.263567 Biso 1.000000 C
C14 1.0 0.596898 0.865715 0.736433 Biso 1.000000 C
C15 1.0 0.678745 0.009235 0.238999 Biso 1.000000 C
C16 1.0 0.321255 0.509235 0.761002 Biso 1.000000 C
N1 1.0 0.825249 0.066058 0.238157 Biso 1.000000 N
N2 1.0 0.174751 0.566058 0.761843 Biso 1.000000 N
N3 1.0 0.920333 0.380645 0.225358 Biso 1.000000 N
N4 1.0 0.079667 0.880645 0.774642 Biso 1.000000 N
N5 1.0 0.387847 0.252564 0.266753 Biso 1.000000 N
N6 1.0 0.612153 0.752564 0.733247 Biso 1.000000 N
N7 1.0 0.161877 0.843363 0.273214 Biso 1.000000 N
N8 1.0 0.838123 0.343363 0.726786 Biso 1.000000 N
S1 1.0 0.732148 0.704757 0.217314 Biso 1.000000 S
S2 1.0 0.267852 0.204757 0.782686 Biso 1.000000 S
S3 1.0 0.216951 0.591816 0.264184 Biso 1.000000 S
S4 1.0 0.783049 0.091816 0.735816 Biso 1.000000 S
S5 1.0 0.260192 0.989773 0.266115 Biso 1.000000 S
S6 1.0 0.739808 0.489773 0.733885 Biso 1.000000 S
