#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005065.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_20005065
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                80.41169
_cell_angle_beta                 59.15906
_cell_angle_gamma                85.62433
_cell_formula_units_Z            1
_cell_length_a                   7.00817
_cell_length_b                   9.97650
_cell_length_c                   3.79076
_cell_volume                     224.369
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005065
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 0.248713 0.503707 0.500035 Biso 1.000000 C
C2 1.0 0.050447 0.542514 0.498362 Biso 1.000000 C
C3 1.0 0.911135 0.278400 0.747101 Biso 1.000000 C
C4 1.0 0.103712 0.239208 0.745849 Biso 1.000000 C
C5 1.0 0.064062 0.679867 0.335258 Biso 1.000000 C
C6 1.0 0.896357 0.749723 0.280095 Biso 1.000000 C
C7 1.0 0.755493 0.179001 0.817986 Biso 1.000000 C
C8 1.0 0.142100 0.098585 0.823436 Biso 1.000000 C
N1 1.0 0.618301 0.105811 0.867823 Biso 1.000000 N
N2 1.0 0.175082 0.983675 0.895251 Biso 1.000000 N
N3 1.0 0.399775 0.600795 0.358744 Biso 1.000000 N
N4 1.0 0.752120 0.798626 0.234342 Biso 1.000000 N
S1 1.0 0.316332 0.746724 0.211211 Biso 1.000000 S
S2 1.0 0.816064 0.442068 0.669375 Biso 1.000000 S
S3 1.0 0.318983 0.341807 0.667314 Biso 1.000000 S
