#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004901.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_20004901
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                 31.47157
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   10.29905
_cell_length_b                   6.91635
_cell_length_c                   12.20034
_cell_volume                     453.711
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004901
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 0.887763 0.984455 0.273824 Biso 1.000000 C
C2 1.0 0.112237 0.484455 0.726176 Biso 1.000000 C
C3 1.0 0.863724 0.791769 0.252472 Biso 1.000000 C
C4 1.0 0.136276 0.291769 0.747528 Biso 1.000000 C
C5 1.0 0.119468 0.665251 0.246549 Biso 1.000000 C
C6 1.0 0.880532 0.165251 0.753451 Biso 1.000000 C
C7 1.0 0.142901 0.851493 0.267445 Biso 1.000000 C
C8 1.0 0.857099 0.351493 0.732555 Biso 1.000000 C
C9 1.0 0.737950 0.792161 0.243048 Biso 1.000000 C
C10 1.0 0.262050 0.292161 0.756952 Biso 1.000000 C
C11 1.0 0.678112 0.625022 0.225763 Biso 1.000000 C
C12 1.0 0.321888 0.125022 0.774237 Biso 1.000000 C
C13 1.0 0.228260 0.513387 0.230093 Biso 1.000000 C
C14 1.0 0.771740 0.013387 0.769907 Biso 1.000000 C
C15 1.0 0.279886 0.879128 0.267099 Biso 1.000000 C
C16 1.0 0.720114 0.379128 0.732901 Biso 1.000000 C
N1 1.0 0.311612 0.383286 0.219099 Biso 1.000000 N
N2 1.0 0.688388 0.883286 0.780901 Biso 1.000000 N
N3 1.0 0.394257 0.896638 0.265532 Biso 1.000000 N
N4 1.0 0.605743 0.396638 0.734468 Biso 1.000000 N
N5 1.0 0.793260 0.120928 0.278534 Biso 1.000000 N
N6 1.0 0.206740 0.620928 0.721466 Biso 1.000000 N
N7 1.0 0.632558 0.479727 0.213605 Biso 1.000000 N
N8 1.0 0.367442 0.979727 0.786395 Biso 1.000000 N
S1 1.0 0.665959 0.029059 0.259145 Biso 1.000000 S
S2 1.0 0.334041 0.529059 0.740855 Biso 1.000000 S
S3 1.0 0.969538 0.578451 0.237206 Biso 1.000000 S
S4 1.0 0.030462 0.078451 0.762794 Biso 1.000000 S
S5 1.0 0.029384 0.065652 0.292932 Biso 1.000000 S
S6 1.0 0.970616 0.565652 0.707068 Biso 1.000000 S
