#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004974.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_20004974
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                 82.59932
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   10.12424
_cell_length_b                   5.92888
_cell_length_c                   7.77913
_cell_volume                     463.056
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004974
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 0.084541 0.403759 0.333245 Biso 1.000000 C
C2 1.0 0.915459 0.903759 0.666755 Biso 1.000000 C
C3 1.0 0.044009 0.210158 0.245576 Biso 1.000000 C
C4 1.0 0.955991 0.710158 0.754424 Biso 1.000000 C
C5 1.0 0.299578 0.054798 0.208035 Biso 1.000000 C
C6 1.0 0.700422 0.554798 0.791965 Biso 1.000000 C
C7 1.0 0.338645 0.239112 0.295266 Biso 1.000000 C
C8 1.0 0.661355 0.739112 0.704734 Biso 1.000000 C
C9 1.0 0.908409 0.224445 0.232702 Biso 1.000000 C
C10 1.0 0.091591 0.724445 0.767298 Biso 1.000000 C
C11 1.0 0.395406 0.888207 0.147650 Biso 1.000000 C
C12 1.0 0.604594 0.388207 0.852350 Biso 1.000000 C
C13 1.0 0.474570 0.258869 0.319608 Biso 1.000000 C
C14 1.0 0.525431 0.758869 0.680392 Biso 1.000000 C
C15 1.0 0.835955 0.071772 0.142873 Biso 1.000000 C
C16 1.0 0.164045 0.571772 0.857127 Biso 1.000000 C
N1 1.0 0.781955 0.945605 0.059548 Biso 1.000000 N
N2 1.0 0.218045 0.445605 0.940452 Biso 1.000000 N
N3 1.0 0.471001 0.744612 0.102619 Biso 1.000000 N
N4 1.0 0.528999 0.244612 0.897381 Biso 1.000000 N
N5 1.0 0.585600 0.274891 0.343909 Biso 1.000000 N
N6 1.0 0.414400 0.774891 0.656091 Biso 1.000000 N
N7 1.0 0.990978 0.554822 0.380013 Biso 1.000000 N
N8 1.0 0.009022 0.054822 0.619987 Biso 1.000000 N
S1 1.0 0.140086 0.980126 0.165209 Biso 1.000000 S
S2 1.0 0.859914 0.480126 0.834791 Biso 1.000000 S
S3 1.0 0.241781 0.459429 0.396270 Biso 1.000000 S
S4 1.0 0.758219 0.959429 0.603730 Biso 1.000000 S
S5 1.0 0.845323 0.472702 0.330210 Biso 1.000000 S
S6 1.0 0.154677 0.972702 0.669790 Biso 1.000000 S
