#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005064.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_20005064
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                35.98468
_cell_angle_beta                 50.42618
_cell_angle_gamma                67.72874
_cell_formula_units_Z            2
_cell_length_a                   8.83524
_cell_length_b                   11.69799
_cell_length_c                   10.14991
_cell_volume                     453.015
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005064
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 0.757242 0.107575 0.188371 Biso 1.000000 C
C2 1.0 0.242758 0.892425 0.811629 Biso 1.000000 C
C3 1.0 0.742763 0.912437 0.431000 Biso 1.000000 C
C4 1.0 0.257237 0.087563 0.569000 Biso 1.000000 C
C5 1.0 0.714040 0.757691 0.343034 Biso 1.000000 C
C6 1.0 0.285960 0.242309 0.656966 Biso 1.000000 C
C7 1.0 0.729238 0.946307 0.106465 Biso 1.000000 C
C8 1.0 0.270762 0.053693 0.893535 Biso 1.000000 C
C9 1.0 0.755994 0.925230 0.548662 Biso 1.000000 C
C10 1.0 0.244006 0.074770 0.451337 Biso 1.000000 C
C11 1.0 0.709352 0.593247 0.412787 Biso 1.000000 C
C12 1.0 0.290648 0.406753 0.587213 Biso 1.000000 C
C13 1.0 0.735763 0.971012 0.940847 Biso 1.000000 C
C14 1.0 0.264237 0.028988 0.059153 Biso 1.000000 C
C15 1.0 0.750061 0.758494 0.789632 Biso 1.000000 C
C16 1.0 0.249939 0.241506 0.210368 Biso 1.000000 C
N1 1.0 0.743959 0.612312 0.990160 Biso 1.000000 N
N2 1.0 0.256041 0.387688 0.009840 Biso 1.000000 N
N3 1.0 0.710470 0.453718 0.476825 Biso 1.000000 N
N4 1.0 0.289530 0.546282 0.523175 Biso 1.000000 N
N5 1.0 0.745811 0.000189 0.794618 Biso 1.000000 N
N6 1.0 0.254189 0.999811 0.205382 Biso 1.000000 N
N7 1.0 0.778763 0.256313 0.124243 Biso 1.000000 N
N8 1.0 0.221237 0.743687 0.875757 Biso 1.000000 N
S1 1.0 0.708640 0.681921 0.581668 Biso 1.000000 S
S2 1.0 0.291360 0.318079 0.418332 Biso 1.000000 S
S3 1.0 0.747811 0.176544 0.962888 Biso 1.000000 S
S4 1.0 0.252189 0.823456 0.037112 Biso 1.000000 S
S5 1.0 0.782999 0.174303 0.350391 Biso 1.000000 S
S6 1.0 0.217001 0.825697 0.649609 Biso 1.000000 S
