#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004909.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_20004909
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                35.98157
_cell_angle_beta                 74.21371
_cell_angle_gamma                91.04071
_cell_formula_units_Z            2
_cell_length_a                   12.54395
_cell_length_b                   7.15339
_cell_length_c                   9.78281
_cell_volume                     450.051
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004909
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 0.674803 0.371422 0.941919 Biso 1.000000 C
C2 1.0 0.325197 0.628578 0.058081 Biso 1.000000 C
C3 1.0 0.777345 0.287811 0.952008 Biso 1.000000 C
C4 1.0 0.222655 0.712189 0.047992 Biso 1.000000 C
C5 1.0 0.770592 0.265478 0.692047 Biso 1.000000 C
C6 1.0 0.229408 0.734523 0.307953 Biso 1.000000 C
C7 1.0 0.671266 0.347019 0.679888 Biso 1.000000 C
C8 1.0 0.328734 0.652981 0.320112 Biso 1.000000 C
C9 1.0 0.814098 0.264549 0.086113 Biso 1.000000 C
C10 1.0 0.185902 0.735451 0.913887 Biso 1.000000 C
C11 1.0 0.817212 0.230190 0.566648 Biso 1.000000 C
C12 1.0 0.182788 0.769810 0.433352 Biso 1.000000 C
C13 1.0 0.623713 0.383667 0.545923 Biso 1.000000 C
C14 1.0 0.376287 0.616333 0.454077 Biso 1.000000 C
C15 1.0 0.906767 0.161471 0.151722 Biso 1.000000 C
C16 1.0 0.093233 0.838529 0.848278 Biso 1.000000 C
N1 1.0 0.981692 0.064550 0.210449 Biso 1.000000 N
N2 1.0 0.018308 0.935450 0.789551 Biso 1.000000 N
N3 1.0 0.852907 0.204436 0.460763 Biso 1.000000 N
N4 1.0 0.147093 0.795564 0.539237 Biso 1.000000 N
N5 1.0 0.586083 0.420352 0.431216 Biso 1.000000 N
N6 1.0 0.413917 0.579648 0.568784 Biso 1.000000 N
N7 1.0 0.636299 0.411003 0.054793 Biso 1.000000 N
N8 1.0 0.363701 0.588997 0.945207 Biso 1.000000 N
S1 1.0 0.852437 0.205807 0.835624 Biso 1.000000 S
S2 1.0 0.147563 0.794193 0.164376 Biso 1.000000 S
S3 1.0 0.591839 0.422040 0.801055 Biso 1.000000 S
S4 1.0 0.408161 0.577960 0.198945 Biso 1.000000 S
S5 1.0 0.720519 0.350764 0.181533 Biso 1.000000 S
S6 1.0 0.279481 0.649236 0.818467 Biso 1.000000 S
