#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005018.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_20005018
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                 49.06579
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   8.86852
_cell_length_b                   9.80324
_cell_length_c                   6.86452
_cell_volume                     450.862
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005018
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 0.846882 0.540626 0.311769 Biso 1.000000 C
C2 1.0 0.153118 0.040626 0.688231 Biso 1.000000 C
C3 1.0 0.051635 0.538763 0.194979 Biso 1.000000 C
C4 1.0 0.948365 0.038763 0.805021 Biso 1.000000 C
C5 1.0 0.050970 0.263865 0.214461 Biso 1.000000 C
C6 1.0 0.949030 0.763865 0.785539 Biso 1.000000 C
C7 1.0 0.852742 0.265009 0.328923 Biso 1.000000 C
C8 1.0 0.147258 0.765009 0.671077 Biso 1.000000 C
C9 1.0 0.114861 0.671809 0.177512 Biso 1.000000 C
C10 1.0 0.885139 0.171809 0.822488 Biso 1.000000 C
C11 1.0 0.131984 0.134315 0.196498 Biso 1.000000 C
C12 1.0 0.868016 0.634315 0.803502 Biso 1.000000 C
C13 1.0 0.746416 0.139698 0.419140 Biso 1.000000 C
C14 1.0 0.253584 0.639698 0.580860 Biso 1.000000 C
C15 1.0 0.307844 0.708986 0.075254 Biso 1.000000 C
C16 1.0 0.692156 0.208986 0.924746 Biso 1.000000 C
N1 1.0 0.469544 0.733076 0.991877 Biso 1.000000 N
N2 1.0 0.530456 0.233076 0.008123 Biso 1.000000 N
N3 1.0 0.181545 0.023164 0.193389 Biso 1.000000 N
N4 1.0 0.818455 0.523164 0.806611 Biso 1.000000 N
N5 1.0 0.655647 0.037910 0.494037 Biso 1.000000 N
N6 1.0 0.344353 0.537910 0.505963 Biso 1.000000 N
N7 1.0 0.760369 0.661889 0.377173 Biso 1.000000 N
N8 1.0 0.239631 0.161890 0.622827 Biso 1.000000 N
S1 1.0 0.216490 0.402048 0.084852 Biso 1.000000 S
S2 1.0 0.783510 0.902048 0.915148 Biso 1.000000 S
S3 1.0 0.698951 0.397796 0.378851 Biso 1.000000 S
S4 1.0 0.301048 0.897796 0.621149 Biso 1.000000 S
S5 1.0 0.917595 0.783333 0.306326 Biso 1.000000 S
S6 1.0 0.082405 0.283333 0.693674 Biso 1.000000 S
