#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005007.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_20005007
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                58.48219
_cell_angle_beta                 30.75765
_cell_angle_gamma                53.59579
_cell_formula_units_Z            2
_cell_length_a                   14.74166
_cell_length_b                   12.08004
_cell_length_c                   6.27081
_cell_volume                     459.422
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005007
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 0.864654 0.220606 0.272448 Biso 1.000000 C
C2 1.0 0.135346 0.779394 0.727552 Biso 1.000000 C
C3 1.0 0.786744 0.195291 0.260308 Biso 1.000000 C
C4 1.0 0.213256 0.804709 0.739692 Biso 1.000000 C
C5 1.0 0.726420 0.457664 0.996507 Biso 1.000000 C
C6 1.0 0.273580 0.542336 0.003493 Biso 1.000000 C
C7 1.0 0.797564 0.485234 0.015382 Biso 1.000000 C
C8 1.0 0.202436 0.514766 0.984618 Biso 1.000000 C
C9 1.0 0.755764 0.069374 0.461714 Biso 1.000000 C
C10 1.0 0.244236 0.930626 0.538286 Biso 1.000000 C
C11 1.0 0.687750 0.004983 0.500077 Biso 1.000000 C
C12 1.0 0.312250 0.995017 0.499923 Biso 1.000000 C
C13 1.0 0.631358 0.566277 0.937689 Biso 1.000000 C
C14 1.0 0.368642 0.433723 0.062311 Biso 1.000000 C
C15 1.0 0.777662 0.623657 0.966655 Biso 1.000000 C
C16 1.0 0.222338 0.376343 0.033345 Biso 1.000000 C
N1 1.0 0.550112 0.648703 0.893554 Biso 1.000000 N
N2 1.0 0.449888 0.351297 0.106446 Biso 1.000000 N
N3 1.0 0.768720 0.736770 0.909121 Biso 1.000000 N
N4 1.0 0.231280 0.263230 0.090879 Biso 1.000000 N
N5 1.0 0.892817 0.124101 0.459808 Biso 1.000000 N
N6 1.0 0.107183 0.875899 0.540192 Biso 1.000000 N
N7 1.0 0.636396 0.949240 0.522620 Biso 1.000000 N
N8 1.0 0.363604 0.050760 0.477380 Biso 1.000000 N
S1 1.0 0.827034 0.996038 0.638803 Biso 1.000000 S
S2 1.0 0.172966 0.003962 0.361197 Biso 1.000000 S
S3 1.0 0.736073 0.298370 0.030368 Biso 1.000000 S
S4 1.0 0.263927 0.701630 0.969632 Biso 1.000000 S
S5 1.0 0.925348 0.367149 0.068737 Biso 1.000000 S
S6 1.0 0.074652 0.632851 0.931263 Biso 1.000000 S
