#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004948.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_20004948
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                36.01946
_cell_angle_beta                 47.51365
_cell_angle_gamma                27.73223
_cell_formula_units_Z            2
_cell_length_a                   14.20123
_cell_length_b                   11.61047
_cell_length_c                   10.06934
_cell_volume                     449.325
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004948
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 0.266160 0.210336 0.808077 Biso 1.000000 C
C2 1.0 0.733840 0.789664 0.191923 Biso 1.000000 C
C3 1.0 0.268868 0.013995 0.041028 Biso 1.000000 C
C4 1.0 0.731132 0.986005 0.958972 Biso 1.000000 C
C5 1.0 0.255478 0.884710 0.923551 Biso 1.000000 C
C6 1.0 0.744522 0.115290 0.076449 Biso 1.000000 C
C7 1.0 0.256751 0.069341 0.697996 Biso 1.000000 C
C8 1.0 0.743249 0.930659 0.302004 Biso 1.000000 C
C9 1.0 0.259285 0.033951 0.169583 Biso 1.000000 C
C10 1.0 0.740715 0.966049 0.830417 Biso 1.000000 C
C11 1.0 0.256958 0.870749 0.407152 Biso 1.000000 C
C12 1.0 0.743042 0.129251 0.592848 Biso 1.000000 C
C13 1.0 0.238222 0.743577 0.983513 Biso 1.000000 C
C14 1.0 0.761778 0.256423 0.016487 Biso 1.000000 C
C15 1.0 0.241352 0.111817 0.533440 Biso 1.000000 C
C16 1.0 0.758648 0.888183 0.466560 Biso 1.000000 C
N1 1.0 0.226684 0.618281 0.043944 Biso 1.000000 N
N2 1.0 0.773316 0.381719 0.956056 Biso 1.000000 N
N3 1.0 0.230001 0.151130 0.393221 Biso 1.000000 N
N4 1.0 0.769999 0.848870 0.606779 Biso 1.000000 N
N5 1.0 0.254194 0.368356 0.759434 Biso 1.000000 N
N6 1.0 0.745806 0.631644 0.240566 Biso 1.000000 N
N7 1.0 0.256223 0.726844 0.603981 Biso 1.000000 N
N8 1.0 0.743777 0.273156 0.396019 Biso 1.000000 N
S1 1.0 0.248252 0.290921 0.990460 Biso 1.000000 S
S2 1.0 0.751748 0.709079 0.009540 Biso 1.000000 S
S3 1.0 0.277284 0.781383 0.164173 Biso 1.000000 S
S4 1.0 0.722716 0.218617 0.835827 Biso 1.000000 S
S5 1.0 0.281246 0.263880 0.576171 Biso 1.000000 S
S6 1.0 0.718754 0.736120 0.423829 Biso 1.000000 S
