#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005024.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_20005024
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                89.99999
_cell_angle_beta                 48.47711
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   12.27675
_cell_length_b                   3.71706
_cell_length_c                   13.23690
_cell_volume                     452.243
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005024
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 0.244029 0.525521 0.703057 Biso 1.000000 C
C2 1.0 0.244029 0.474479 0.203057 Biso 1.000000 C
C3 1.0 0.281397 0.540754 0.783728 Biso 1.000000 C
C4 1.0 0.281397 0.459246 0.283728 Biso 1.000000 C
C5 1.0 0.998628 0.544267 0.005482 Biso 1.000000 C
C6 1.0 0.998628 0.455733 0.505482 Biso 1.000000 C
C7 1.0 0.961846 0.528337 0.927857 Biso 1.000000 C
C8 1.0 0.961846 0.471663 0.427857 Biso 1.000000 C
C9 1.0 0.419802 0.689677 0.709385 Biso 1.000000 C
C10 1.0 0.419802 0.310324 0.209385 Biso 1.000000 C
C11 1.0 0.491962 0.751881 0.757376 Biso 1.000000 C
C12 1.0 0.491962 0.248119 0.257376 Biso 1.000000 C
C13 1.0 0.903222 0.698261 0.136461 Biso 1.000000 C
C14 1.0 0.903222 0.301739 0.636461 Biso 1.000000 C
C15 1.0 0.826308 0.666922 0.977799 Biso 1.000000 C
C16 1.0 0.826308 0.333078 0.477799 Biso 1.000000 C
N1 1.0 0.832658 0.830853 0.243222 Biso 1.000000 N
N2 1.0 0.832658 0.169147 0.743222 Biso 1.000000 N
N3 1.0 0.716589 0.788464 0.016843 Biso 1.000000 N
N4 1.0 0.716589 0.211536 0.516843 Biso 1.000000 N
N5 1.0 0.341627 0.650762 0.578468 Biso 1.000000 N
N6 1.0 0.341627 0.349238 0.078468 Biso 1.000000 N
N7 1.0 0.547148 0.802523 0.801690 Biso 1.000000 N
N8 1.0 0.547148 0.197477 0.301690 Biso 1.000000 N
S1 1.0 0.488536 0.784250 0.547828 Biso 1.000000 S
S2 1.0 0.488536 0.215750 0.047828 Biso 1.000000 S
S3 1.0 0.167305 0.402733 0.952649 Biso 1.000000 S
S4 1.0 0.167305 0.597267 0.452649 Biso 1.000000 S
S5 1.0 0.075895 0.360424 0.761364 Biso 1.000000 S
S6 1.0 0.075895 0.639576 0.261364 Biso 1.000000 S
