#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005038.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_20005038
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                85.43885
_cell_angle_beta                 84.54068
_cell_angle_gamma                76.29010
_cell_formula_units_Z            2
_cell_length_a                   9.23303
_cell_length_b                   7.23383
_cell_length_c                   7.02697
_cell_volume                     453.104
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005038
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 0.700257 0.628050 0.100415 Biso 1.000000 C
C2 1.0 0.299743 0.371950 0.899585 Biso 1.000000 C
C3 1.0 0.820769 0.720245 0.087390 Biso 1.000000 C
C4 1.0 0.179231 0.279755 0.912610 Biso 1.000000 C
C5 1.0 0.737156 0.893614 0.755143 Biso 1.000000 C
C6 1.0 0.262844 0.106386 0.244857 Biso 1.000000 C
C7 1.0 0.619848 0.805696 0.767182 Biso 1.000000 C
C8 1.0 0.380152 0.194304 0.232818 Biso 1.000000 C
C9 1.0 0.933829 0.614078 0.195503 Biso 1.000000 C
C10 1.0 0.066171 0.385922 0.804497 Biso 1.000000 C
C11 1.0 0.075177 0.648207 0.215756 Biso 1.000000 C
C12 1.0 0.924823 0.351793 0.784244 Biso 1.000000 C
C13 1.0 0.796824 0.952865 0.573114 Biso 1.000000 C
C14 1.0 0.203176 0.047135 0.426886 Biso 1.000000 C
C15 1.0 0.557793 0.776496 0.597859 Biso 1.000000 C
C16 1.0 0.442207 0.223504 0.402141 Biso 1.000000 C
N1 1.0 0.844715 0.996716 0.420547 Biso 1.000000 N
N2 1.0 0.155285 0.003284 0.579453 Biso 1.000000 N
N3 1.0 0.505378 0.755978 0.458252 Biso 1.000000 N
N4 1.0 0.494622 0.244022 0.541748 Biso 1.000000 N
N5 1.0 0.715769 0.465762 0.206470 Biso 1.000000 N
N6 1.0 0.284231 0.534238 0.793530 Biso 1.000000 N
N7 1.0 0.194979 0.669330 0.232771 Biso 1.000000 N
N8 1.0 0.805021 0.330670 0.767229 Biso 1.000000 N
S1 1.0 0.876274 0.416314 0.302595 Biso 1.000000 S
S2 1.0 0.123726 0.583686 0.697405 Biso 1.000000 S
S3 1.0 0.821633 0.936843 0.958350 Biso 1.000000 S
S4 1.0 0.178367 0.063157 0.041650 Biso 1.000000 S
S5 1.0 0.535967 0.721964 0.982396 Biso 1.000000 S
S6 1.0 0.464033 0.278036 0.017604 Biso 1.000000 S
