#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004913.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_20004913
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                47.60565
_cell_angle_beta                 67.06228
_cell_angle_gamma                46.97034
_cell_formula_units_Z            2
_cell_length_a                   5.86357
_cell_length_b                   11.72242
_cell_length_c                   12.19432
_cell_volume                     448.641
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004913
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 0.304989 0.185920 0.637550 Biso 1.000000 C
C2 1.0 0.695011 0.814080 0.362450 Biso 1.000000 C
C3 1.0 0.191349 0.154593 0.583375 Biso 1.000000 C
C4 1.0 0.808651 0.845407 0.416625 Biso 1.000000 C
C5 1.0 0.223678 0.864277 0.867045 Biso 1.000000 C
C6 1.0 0.776322 0.135723 0.132955 Biso 1.000000 C
C7 1.0 0.333942 0.892536 0.921529 Biso 1.000000 C
C8 1.0 0.666058 0.107464 0.078471 Biso 1.000000 C
C9 1.0 0.171533 0.268910 0.427706 Biso 1.000000 C
C10 1.0 0.828467 0.731090 0.572294 Biso 1.000000 C
C11 1.0 0.094785 0.263148 0.336395 Biso 1.000000 C
C12 1.0 0.905215 0.736852 0.663605 Biso 1.000000 C
C13 1.0 0.187914 0.714811 0.971932 Biso 1.000000 C
C14 1.0 0.812086 0.285189 0.028068 Biso 1.000000 C
C15 1.0 0.407159 0.772400 0.078740 Biso 1.000000 C
C16 1.0 0.592840 0.227600 0.921260 Biso 1.000000 C
N1 1.0 0.154064 0.593979 0.060294 Biso 1.000000 N
N2 1.0 0.845936 0.406021 0.939706 Biso 1.000000 N
N3 1.0 0.456111 0.683803 0.207401 Biso 1.000000 N
N4 1.0 0.543889 0.316197 0.792599 Biso 1.000000 N
N5 1.0 0.364660 0.312321 0.535280 Biso 1.000000 N
N6 1.0 0.635340 0.687679 0.464720 Biso 1.000000 N
N7 1.0 0.043382 0.246729 0.266045 Biso 1.000000 N
N8 1.0 0.956618 0.753271 0.733955 Biso 1.000000 N
S1 1.0 0.287586 0.404089 0.365916 Biso 1.000000 S
S2 1.0 0.712414 0.595911 0.634084 Biso 1.000000 S
S3 1.0 0.093042 0.998758 0.682344 Biso 1.000000 S
S4 1.0 0.906958 0.001242 0.317656 Biso 1.000000 S
S5 1.0 0.378012 0.072488 0.825997 Biso 1.000000 S
S6 1.0 0.621988 0.927512 0.174003 Biso 1.000000 S
