#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005014.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_20005014
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                 81.22422
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.74524
_cell_length_b                   9.82720
_cell_length_c                   6.89978
_cell_volume                     452.010
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005014
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 0.151666 0.638018 0.656904 Biso 1.000000 C
C2 1.0 0.848334 0.138018 0.343096 Biso 1.000000 C
C3 1.0 0.945977 0.639826 0.744238 Biso 1.000000 C
C4 1.0 0.054023 0.139826 0.255762 Biso 1.000000 C
C5 1.0 0.949599 0.913675 0.769436 Biso 1.000000 C
C6 1.0 0.050401 0.413675 0.230564 Biso 1.000000 C
C7 1.0 0.148394 0.912702 0.685214 Biso 1.000000 C
C8 1.0 0.851606 0.412702 0.314786 Biso 1.000000 C
C9 1.0 0.881914 0.507016 0.787906 Biso 1.000000 C
C10 1.0 0.118086 0.007016 0.212094 Biso 1.000000 C
C11 1.0 0.869265 0.042653 0.834519 Biso 1.000000 C
C12 1.0 0.130735 0.542653 0.165481 Biso 1.000000 C
C13 1.0 0.255962 0.037482 0.670267 Biso 1.000000 C
C14 1.0 0.744038 0.537482 0.329733 Biso 1.000000 C
C15 1.0 0.688121 0.469617 0.877545 Biso 1.000000 C
C16 1.0 0.311879 0.969617 0.122455 Biso 1.000000 C
N1 1.0 0.525792 0.444807 0.954953 Biso 1.000000 N
N2 1.0 0.474208 0.944807 0.045047 Biso 1.000000 N
N3 1.0 0.820293 0.153401 0.882055 Biso 1.000000 N
N4 1.0 0.179707 0.653401 0.117945 Biso 1.000000 N
N5 1.0 0.348311 0.138557 0.654212 Biso 1.000000 N
N6 1.0 0.651689 0.638557 0.345788 Biso 1.000000 N
N7 1.0 0.238135 0.516991 0.634739 Biso 1.000000 N
N8 1.0 0.761865 0.016991 0.365261 Biso 1.000000 N
S1 1.0 0.781970 0.776493 0.802746 Biso 1.000000 S
S2 1.0 0.218030 0.276493 0.197254 Biso 1.000000 S
S3 1.0 0.301169 0.780454 0.578429 Biso 1.000000 S
S4 1.0 0.698831 0.280454 0.421571 Biso 1.000000 S
S5 1.0 0.080095 0.395746 0.719407 Biso 1.000000 S
S6 1.0 0.919905 0.895746 0.280593 Biso 1.000000 S
