#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004988.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_20004988
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                 61.16835
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.91570
_cell_length_b                   10.27193
_cell_length_c                   7.28196
_cell_volume                     453.169
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004988
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 0.694205 0.293953 0.238290 Biso 1.000000 C
C2 1.0 0.305795 0.793953 0.761710 Biso 1.000000 C
C3 1.0 0.487725 0.251306 0.262084 Biso 1.000000 C
C4 1.0 0.512276 0.751306 0.737916 Biso 1.000000 C
C5 1.0 0.361455 0.502797 0.280545 Biso 1.000000 C
C6 1.0 0.638545 0.002797 0.719455 Biso 1.000000 C
C7 1.0 0.563182 0.545643 0.250527 Biso 1.000000 C
C8 1.0 0.436818 0.045643 0.749473 Biso 1.000000 C
C9 1.0 0.490009 0.115883 0.244877 Biso 1.000000 C
C10 1.0 0.509991 0.615883 0.755123 Biso 1.000000 C
C11 1.0 0.207127 0.596169 0.286353 Biso 1.000000 C
C12 1.0 0.792873 0.096169 0.713647 Biso 1.000000 C
C13 1.0 0.601935 0.681804 0.223712 Biso 1.000000 C
C14 1.0 0.398065 0.181804 0.776288 Biso 1.000000 C
C15 1.0 0.317216 0.039946 0.251508 Biso 1.000000 C
C16 1.0 0.682784 0.539946 0.748492 Biso 1.000000 C
N1 1.0 0.170406 0.982615 0.252607 Biso 1.000000 N
N2 1.0 0.829594 0.482615 0.747393 Biso 1.000000 N
N3 1.0 0.073596 0.668402 0.292258 Biso 1.000000 N
N4 1.0 0.926404 0.168402 0.707742 Biso 1.000000 N
N5 1.0 0.618167 0.794856 0.204564 Biso 1.000000 N
N6 1.0 0.381833 0.294856 0.795436 Biso 1.000000 N
N7 1.0 0.839748 0.202168 0.209857 Biso 1.000000 N
N8 1.0 0.160252 0.702168 0.790143 Biso 1.000000 N
S1 1.0 0.253314 0.345198 0.324255 Biso 1.000000 S
S2 1.0 0.746686 0.845198 0.675745 Biso 1.000000 S
S3 1.0 0.777979 0.454422 0.247285 Biso 1.000000 S
S4 1.0 0.222021 0.954422 0.752715 Biso 1.000000 S
S5 1.0 0.742262 0.056583 0.208446 Biso 1.000000 S
S6 1.0 0.257738 0.556583 0.791554 Biso 1.000000 S
