#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005013.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_20005013
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                 52.64629
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.94572
_cell_length_b                   10.22721
_cell_length_c                   8.23899
_cell_volume                     465.226
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005013
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 0.363265 0.800520 0.389583 Biso 1.000000 C
C2 1.0 0.363265 0.199480 0.889583 Biso 1.000000 C
C3 1.0 0.210753 0.790606 0.605745 Biso 1.000000 C
C4 1.0 0.210753 0.209394 0.105745 Biso 1.000000 C
C5 1.0 0.875562 0.666788 0.596009 Biso 1.000000 C
C6 1.0 0.875562 0.333212 0.096009 Biso 1.000000 C
C7 1.0 0.021393 0.676231 0.386878 Biso 1.000000 C
C8 1.0 0.021393 0.323769 0.886878 Biso 1.000000 C
C9 1.0 0.295924 0.873115 0.683574 Biso 1.000000 C
C10 1.0 0.295924 0.126885 0.183574 Biso 1.000000 C
C11 1.0 0.183567 0.897168 0.891148 Biso 1.000000 C
C12 1.0 0.183567 0.102832 0.391148 Biso 1.000000 C
C13 1.0 0.627972 0.632705 0.703559 Biso 1.000000 C
C14 1.0 0.627972 0.367295 0.203559 Biso 1.000000 C
C15 1.0 0.918759 0.649590 0.284908 Biso 1.000000 C
C16 1.0 0.918759 0.350410 0.784908 Biso 1.000000 C
N1 1.0 0.423008 0.605446 0.795767 Biso 1.000000 N
N2 1.0 0.423008 0.394554 0.295767 Biso 1.000000 N
N3 1.0 0.832158 0.625452 0.203264 Biso 1.000000 N
N4 1.0 0.832158 0.374548 0.703264 Biso 1.000000 N
N5 1.0 0.549002 0.881751 0.306646 Biso 1.000000 N
N6 1.0 0.549002 0.118249 0.806646 Biso 1.000000 N
N7 1.0 0.085153 0.919082 0.064091 Biso 1.000000 N
N8 1.0 0.085153 0.080919 0.564091 Biso 1.000000 N
S1 1.0 0.560562 0.948086 0.482630 Biso 1.000000 S
S2 1.0 0.560562 0.051914 0.982630 Biso 1.000000 S
S3 1.0 0.961619 0.686915 0.756313 Biso 1.000000 S
S4 1.0 0.961619 0.313085 0.256313 Biso 1.000000 S
S5 1.0 0.331729 0.712691 0.223589 Biso 1.000000 S
S6 1.0 0.331729 0.287309 0.723589 Biso 1.000000 S
