#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004888.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_20004888
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                 54.91506
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.83028
_cell_length_b                   9.77564
_cell_length_c                   14.50400
_cell_volume                     444.403
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004888
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 0.434060 0.630507 0.834449 Biso 1.000000 C
C2 1.0 0.565940 0.130507 0.165551 Biso 1.000000 C
C3 1.0 0.482392 0.628243 0.729533 Biso 1.000000 C
C4 1.0 0.517608 0.128243 0.270467 Biso 1.000000 C
C5 1.0 0.521266 0.351756 0.722930 Biso 1.000000 C
C6 1.0 0.478734 0.851756 0.277070 Biso 1.000000 C
C7 1.0 0.484840 0.352899 0.823065 Biso 1.000000 C
C8 1.0 0.515161 0.852899 0.176935 Biso 1.000000 C
C9 1.0 0.475880 0.762007 0.697303 Biso 1.000000 C
C10 1.0 0.524120 0.262007 0.302697 Biso 1.000000 C
C11 1.0 0.555211 0.221110 0.675012 Biso 1.000000 C
C12 1.0 0.444789 0.721110 0.324988 Biso 1.000000 C
C13 1.0 0.510905 0.226962 0.867537 Biso 1.000000 C
C14 1.0 0.489095 0.726962 0.132463 Biso 1.000000 C
C15 1.0 0.506262 0.797723 0.598956 Biso 1.000000 C
C16 1.0 0.493738 0.297723 0.401044 Biso 1.000000 C
N1 1.0 0.525461 0.819163 0.516943 Biso 1.000000 N
N2 1.0 0.474539 0.319163 0.483057 Biso 1.000000 N
N3 1.0 0.571147 0.110202 0.642735 Biso 1.000000 N
N4 1.0 0.428853 0.610202 0.357265 Biso 1.000000 N
N5 1.0 0.548147 0.126592 0.904938 Biso 1.000000 N
N6 1.0 0.451853 0.626592 0.095062 Biso 1.000000 N
N7 1.0 0.395400 0.752864 0.878668 Biso 1.000000 N
N8 1.0 0.604600 0.252864 0.121332 Biso 1.000000 N
S1 1.0 0.533208 0.490876 0.645109 Biso 1.000000 S
S2 1.0 0.466792 0.990876 0.354891 Biso 1.000000 S
S3 1.0 0.428212 0.488216 0.909924 Biso 1.000000 S
S4 1.0 0.571788 0.988216 0.090076 Biso 1.000000 S
S5 1.0 0.414778 0.874962 0.797527 Biso 1.000000 S
S6 1.0 0.585222 0.374962 0.202473 Biso 1.000000 S
