#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005003.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_20005003
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                 64.18782
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.91800
_cell_length_b                   10.25708
_cell_length_c                   7.12856
_cell_volume                     455.363
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005003
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 0.941039 0.420354 0.259388 Biso 1.000000 C
C2 1.0 0.058961 0.920354 0.740612 Biso 1.000000 C
C3 1.0 0.754121 0.464590 0.243363 Biso 1.000000 C
C4 1.0 0.245879 0.964590 0.756637 Biso 1.000000 C
C5 1.0 0.643039 0.212614 0.222527 Biso 1.000000 C
C6 1.0 0.356961 0.712614 0.777473 Biso 1.000000 C
C7 1.0 0.821217 0.168939 0.242360 Biso 1.000000 C
C8 1.0 0.178783 0.668939 0.757640 Biso 1.000000 C
C9 1.0 0.744672 0.600389 0.257854 Biso 1.000000 C
C10 1.0 0.255328 0.100389 0.742146 Biso 1.000000 C
C11 1.0 0.577532 0.678120 0.256288 Biso 1.000000 C
C12 1.0 0.422468 0.178120 0.743712 Biso 1.000000 C
C13 1.0 0.495162 0.119393 0.214052 Biso 1.000000 C
C14 1.0 0.504838 0.619393 0.785948 Biso 1.000000 C
C15 1.0 0.841251 0.032166 0.258357 Biso 1.000000 C
C16 1.0 0.158749 0.532166 0.741643 Biso 1.000000 C
N1 1.0 0.367376 0.047678 0.206200 Biso 1.000000 N
N2 1.0 0.632624 0.547678 0.793800 Biso 1.000000 N
N3 1.0 0.847210 0.918714 0.270024 Biso 1.000000 N
N4 1.0 0.152790 0.418714 0.729976 Biso 1.000000 N
N5 1.0 0.064524 0.511136 0.282291 Biso 1.000000 N
N6 1.0 0.935476 0.011136 0.717709 Biso 1.000000 N
N7 1.0 0.430764 0.736679 0.259969 Biso 1.000000 N
N8 1.0 0.569236 0.236679 0.740031 Biso 1.000000 N
S1 1.0 0.967682 0.657820 0.285931 Biso 1.000000 S
S2 1.0 0.032318 0.157820 0.714069 Biso 1.000000 S
S3 1.0 0.566111 0.371747 0.198635 Biso 1.000000 S
S4 1.0 0.433889 0.871747 0.801365 Biso 1.000000 S
S5 1.0 0.033454 0.259530 0.245390 Biso 1.000000 S
S6 1.0 0.966546 0.759530 0.754610 Biso 1.000000 S
