#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005025.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_20005025
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                 21.47218
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   9.91140
_cell_length_b                   12.46203
_cell_length_c                   10.16678
_cell_volume                     459.671
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005025
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 0.071389 0.332530 0.123254 Biso 1.000000 C
C2 1.0 0.071389 0.667470 0.623254 Biso 1.000000 C
C3 1.0 0.218079 0.227757 0.970576 Biso 1.000000 C
C4 1.0 0.218079 0.772243 0.470576 Biso 1.000000 C
C5 1.0 0.028262 0.231442 0.885137 Biso 1.000000 C
C6 1.0 0.028262 0.768558 0.385137 Biso 1.000000 C
C7 1.0 0.865014 0.329761 0.053284 Biso 1.000000 C
C8 1.0 0.865014 0.670239 0.553284 Biso 1.000000 C
C9 1.0 0.338381 0.187154 0.981804 Biso 1.000000 C
C10 1.0 0.338381 0.812846 0.481804 Biso 1.000000 C
C11 1.0 0.995162 0.185198 0.787750 Biso 1.000000 C
C12 1.0 0.995162 0.814802 0.287750 Biso 1.000000 C
C13 1.0 0.655733 0.376289 0.139884 Biso 1.000000 C
C14 1.0 0.655733 0.623711 0.639884 Biso 1.000000 C
C15 1.0 0.488605 0.084528 0.866091 Biso 1.000000 C
C16 1.0 0.488605 0.915473 0.366091 Biso 1.000000 C
N1 1.0 0.607435 0.998062 0.771268 Biso 1.000000 N
N2 1.0 0.607435 0.001938 0.271268 Biso 1.000000 N
N3 1.0 0.967500 0.152613 0.705484 Biso 1.000000 N
N4 1.0 0.967500 0.847387 0.205484 Biso 1.000000 N
N5 1.0 0.469624 0.416344 0.228826 Biso 1.000000 N
N6 1.0 0.469624 0.583656 0.728826 Biso 1.000000 N
N7 1.0 0.084892 0.370303 0.232814 Biso 1.000000 N
N8 1.0 0.084892 0.629697 0.732814 Biso 1.000000 N
S1 1.0 0.281844 0.154557 0.767632 Biso 1.000000 S
S2 1.0 0.281844 0.845443 0.267633 Biso 1.000000 S
S3 1.0 0.856813 0.413696 0.198545 Biso 1.000000 S
S4 1.0 0.856813 0.586304 0.698545 Biso 1.000000 S
S5 1.0 0.273534 0.282549 0.162209 Biso 1.000000 S
S6 1.0 0.273534 0.717451 0.662209 Biso 1.000000 S
