#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005037.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_20005037
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                89.82291
_cell_angle_beta                 88.93156
_cell_angle_gamma                75.89440
_cell_formula_units_Z            2
_cell_length_a                   7.48205
_cell_length_b                   10.26147
_cell_length_c                   6.18648
_cell_volume                     460.576
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005037
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 0.648413 0.290345 0.277586 Biso 1.000000 C
C2 1.0 0.351587 0.709655 0.722414 Biso 1.000000 C
C3 1.0 0.725851 0.322111 0.472250 Biso 1.000000 C
C4 1.0 0.274149 0.677889 0.527750 Biso 1.000000 C
C5 1.0 0.781312 0.062689 0.599426 Biso 1.000000 C
C6 1.0 0.218688 0.937311 0.400574 Biso 1.000000 C
C7 1.0 0.707396 0.030471 0.410458 Biso 1.000000 C
C8 1.0 0.292604 0.969529 0.589542 Biso 1.000000 C
C9 1.0 0.741509 0.454697 0.463110 Biso 1.000000 C
C10 1.0 0.258491 0.545303 0.536890 Biso 1.000000 C
C11 1.0 0.863878 0.958783 0.745009 Biso 1.000000 C
C12 1.0 0.136122 0.041217 0.254991 Biso 1.000000 C
C13 1.0 0.712075 0.893812 0.368720 Biso 1.000000 C
C14 1.0 0.287925 0.106188 0.631280 Biso 1.000000 C
C15 1.0 0.808489 0.524776 0.626084 Biso 1.000000 C
C16 1.0 0.191511 0.475224 0.373916 Biso 1.000000 C
N1 1.0 0.863779 0.583152 0.761663 Biso 1.000000 N
N2 1.0 0.136221 0.416848 0.238337 Biso 1.000000 N
N3 1.0 0.936298 0.878535 0.870514 Biso 1.000000 N
N4 1.0 0.063702 0.121465 0.129486 Biso 1.000000 N
N5 1.0 0.708981 0.782366 0.335903 Biso 1.000000 N
N6 1.0 0.291019 0.217634 0.664097 Biso 1.000000 N
N7 1.0 0.608568 0.387665 0.133225 Biso 1.000000 N
N8 1.0 0.391432 0.612335 0.866775 Biso 1.000000 N
S1 1.0 0.792416 0.220056 0.698215 Biso 1.000000 S
S2 1.0 0.207584 0.779944 0.301785 Biso 1.000000 S
S3 1.0 0.595845 0.137759 0.207051 Biso 1.000000 S
S4 1.0 0.404155 0.862241 0.792949 Biso 1.000000 S
S5 1.0 0.660086 0.525118 0.218142 Biso 1.000000 S
S6 1.0 0.339914 0.474882 0.781857 Biso 1.000000 S
