#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004998.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_20004998
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                 26.87751
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   10.16844
_cell_length_b                   13.13888
_cell_length_c                   7.57776
_cell_volume                     457.692
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004998
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 0.309058 0.470855 0.218176 Biso 1.000000 C
C2 1.0 0.690942 0.970855 0.781824 Biso 1.000000 C
C3 1.0 0.205194 0.569729 0.297880 Biso 1.000000 C
C4 1.0 0.794806 0.069729 0.702120 Biso 1.000000 C
C5 1.0 0.412104 0.642993 0.360141 Biso 1.000000 C
C6 1.0 0.587896 0.142993 0.639859 Biso 1.000000 C
C7 1.0 0.516742 0.547800 0.276616 Biso 1.000000 C
C8 1.0 0.483258 0.047800 0.723384 Biso 1.000000 C
C9 1.0 0.079648 0.567473 0.280858 Biso 1.000000 C
C10 1.0 0.920352 0.067473 0.719142 Biso 1.000000 C
C11 1.0 0.452878 0.724179 0.432224 Biso 1.000000 C
C12 1.0 0.547122 0.224179 0.567776 Biso 1.000000 C
C13 1.0 0.680054 0.536806 0.239303 Biso 1.000000 C
C14 1.0 0.319946 0.036806 0.760697 Biso 1.000000 C
C15 1.0 0.948315 0.651633 0.355520 Biso 1.000000 C
C16 1.0 0.051685 0.151633 0.644480 Biso 1.000000 C
N1 1.0 0.837804 0.724126 0.428570 Biso 1.000000 N
N2 1.0 0.162196 0.224126 0.571430 Biso 1.000000 N
N3 1.0 0.473358 0.791789 0.507082 Biso 1.000000 N
N4 1.0 0.526642 0.291789 0.492918 Biso 1.000000 N
N5 1.0 0.818309 0.525843 0.201748 Biso 1.000000 N
N6 1.0 0.181691 0.025843 0.798252 Biso 1.000000 N
N7 1.0 0.271952 0.399956 0.140677 Biso 1.000000 N
N8 1.0 0.728048 0.899956 0.859323 Biso 1.000000 N
S1 1.0 0.213307 0.681715 0.412917 Biso 1.000000 S
S2 1.0 0.786693 0.181715 0.587083 Biso 1.000000 S
S3 1.0 0.470917 0.431053 0.223664 Biso 1.000000 S
S4 1.0 0.529083 0.931053 0.776336 Biso 1.000000 S
S5 1.0 0.104382 0.445173 0.166437 Biso 1.000000 S
S6 1.0 0.895618 0.945173 0.833563 Biso 1.000000 S
