#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004980.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_20004980
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                90
_cell_angle_beta                 65.66180
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.92444
_cell_length_b                   10.24774
_cell_length_c                   7.01020
_cell_volume                     453.234
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004980
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 0.928642 0.185419 0.758846 Biso 1.000000 C
C2 1.0 0.071358 0.685419 0.241154 Biso 1.000000 C
C3 1.0 0.742202 0.230291 0.741862 Biso 1.000000 C
C4 1.0 0.257798 0.730291 0.258138 Biso 1.000000 C
C5 1.0 0.625082 0.978926 0.727214 Biso 1.000000 C
C6 1.0 0.374918 0.478926 0.272786 Biso 1.000000 C
C7 1.0 0.803886 0.934365 0.746024 Biso 1.000000 C
C8 1.0 0.196114 0.434365 0.253976 Biso 1.000000 C
C9 1.0 0.736237 0.366327 0.751873 Biso 1.000000 C
C10 1.0 0.263763 0.866327 0.248127 Biso 1.000000 C
C11 1.0 0.475347 0.885771 0.722128 Biso 1.000000 C
C12 1.0 0.524653 0.385771 0.277872 Biso 1.000000 C
C13 1.0 0.824596 0.797239 0.759713 Biso 1.000000 C
C14 1.0 0.175404 0.297239 0.240287 Biso 1.000000 C
C15 1.0 0.569808 0.443765 0.748235 Biso 1.000000 C
C16 1.0 0.430192 0.943765 0.251765 Biso 1.000000 C
N1 1.0 0.423200 0.501337 0.749807 Biso 1.000000 N
N2 1.0 0.576800 0.001336 0.250193 Biso 1.000000 N
N3 1.0 0.346537 0.813067 0.718862 Biso 1.000000 N
N4 1.0 0.653463 0.313067 0.281138 Biso 1.000000 N
N5 1.0 0.833097 0.683687 0.769001 Biso 1.000000 N
N6 1.0 0.166903 0.183687 0.230999 Biso 1.000000 N
N7 1.0 0.055111 0.276118 0.777920 Biso 1.000000 N
N8 1.0 0.944889 0.776118 0.222080 Biso 1.000000 N
S1 1.0 0.548554 0.138348 0.703468 Biso 1.000000 S
S2 1.0 0.451446 0.638348 0.296532 Biso 1.000000 S
S3 1.0 0.015756 0.023866 0.752153 Biso 1.000000 S
S4 1.0 0.984244 0.523866 0.247847 Biso 1.000000 S
S5 1.0 0.961144 0.423330 0.777792 Biso 1.000000 S
S6 1.0 0.038856 0.923330 0.222208 Biso 1.000000 S
