#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004994.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_20004994
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                 63.66294
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.21818
_cell_length_b                   13.14249
_cell_length_c                   3.69943
_cell_volume                     445.237
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004994
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 0.612478 0.151387 0.689048 Biso 1.000000 C
C2 1.0 0.387522 0.651387 0.310952 Biso 1.000000 C
C3 1.0 0.553967 0.051091 0.742559 Biso 1.000000 C
C4 1.0 0.446033 0.551091 0.257441 Biso 1.000000 C
C5 1.0 0.804685 0.978263 0.734069 Biso 1.000000 C
C6 1.0 0.195315 0.478263 0.265931 Biso 1.000000 C
C7 1.0 0.861464 0.075124 0.676821 Biso 1.000000 C
C8 1.0 0.138536 0.575124 0.323179 Biso 1.000000 C
C9 1.0 0.413586 0.053864 0.769643 Biso 1.000000 C
C10 1.0 0.586414 0.553864 0.230357 Biso 1.000000 C
C11 1.0 0.883687 0.894825 0.782638 Biso 1.000000 C
C12 1.0 0.116313 0.394825 0.217362 Biso 1.000000 C
C13 1.0 0.001322 0.088299 0.666567 Biso 1.000000 C
C14 1.0 0.998678 0.588299 0.333433 Biso 1.000000 C
C15 1.0 0.322707 0.969164 0.819297 Biso 1.000000 C
C16 1.0 0.677293 0.469164 0.180703 Biso 1.000000 C
N1 1.0 0.249865 0.897652 0.855466 Biso 1.000000 N
N2 1.0 0.750135 0.397652 0.144534 Biso 1.000000 N
N3 1.0 0.937732 0.821905 0.838249 Biso 1.000000 N
N4 1.0 0.062268 0.321905 0.161751 Biso 1.000000 N
N5 1.0 0.114780 0.099504 0.665774 Biso 1.000000 N
N6 1.0 0.885220 0.599504 0.334226 Biso 1.000000 N
N7 1.0 0.525080 0.224619 0.679826 Biso 1.000000 N
N8 1.0 0.474920 0.724618 0.320174 Biso 1.000000 N
S1 1.0 0.635168 0.936504 0.775605 Biso 1.000000 S
S2 1.0 0.364831 0.436504 0.224395 Biso 1.000000 S
S3 1.0 0.787723 0.190262 0.613703 Biso 1.000000 S
S4 1.0 0.212277 0.690262 0.386297 Biso 1.000000 S
S5 1.0 0.368445 0.179182 0.727874 Biso 1.000000 S
S6 1.0 0.631555 0.679182 0.272126 Biso 1.000000 S
