#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005009.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_20005009
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                 60.71389
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.30345
_cell_length_b                   10.29898
_cell_length_c                   6.87780
_cell_volume                     451.213
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005009
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 0.235161 0.695274 0.564275 Biso 1.000000 C
C2 1.0 0.764839 0.195274 0.435725 Biso 1.000000 C
C3 1.0 0.261614 0.652920 0.745954 Biso 1.000000 C
C4 1.0 0.738386 0.152920 0.254046 Biso 1.000000 C
C5 1.0 0.285790 0.904296 0.848859 Biso 1.000000 C
C6 1.0 0.714210 0.404296 0.151141 Biso 1.000000 C
C7 1.0 0.252061 0.946687 0.679287 Biso 1.000000 C
C8 1.0 0.747939 0.446687 0.320713 Biso 1.000000 C
C9 1.0 0.241554 0.517963 0.763516 Biso 1.000000 C
C10 1.0 0.758446 0.017963 0.236484 Biso 1.000000 C
C11 1.0 0.296084 0.997303 0.995588 Biso 1.000000 C
C12 1.0 0.703916 0.497303 0.004412 Biso 1.000000 C
C13 1.0 0.222861 0.082239 0.668290 Biso 1.000000 C
C14 1.0 0.777139 0.582239 0.331710 Biso 1.000000 C
C15 1.0 0.248482 0.440737 0.928814 Biso 1.000000 C
C16 1.0 0.751518 0.940737 0.071186 Biso 1.000000 C
N1 1.0 0.249262 0.380248 0.072477 Biso 1.000000 N
N2 1.0 0.750738 0.880248 0.927523 Biso 1.000000 N
N3 1.0 0.307132 0.068526 0.121881 Biso 1.000000 N
N4 1.0 0.692868 0.568527 0.878119 Biso 1.000000 N
N5 1.0 0.201129 0.194751 0.670884 Biso 1.000000 N
N6 1.0 0.798871 0.694751 0.329116 Biso 1.000000 N
N7 1.0 0.202355 0.603837 0.450166 Biso 1.000000 N
N8 1.0 0.797645 0.103837 0.549834 Biso 1.000000 N
S1 1.0 0.331462 0.747048 0.911180 Biso 1.000000 S
S2 1.0 0.668538 0.247048 0.088820 Biso 1.000000 S
S3 1.0 0.246744 0.854960 0.468466 Biso 1.000000 S
S4 1.0 0.753256 0.354960 0.531534 Biso 1.000000 S
S5 1.0 0.200389 0.458852 0.550389 Biso 1.000000 S
S6 1.0 0.799611 0.958852 0.449611 Biso 1.000000 S
