#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005058.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_20005058
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                 66.31936
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.91498
_cell_length_b                   6.19087
_cell_length_c                   10.47092
_cell_volume                     469.879
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005058
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 0.139852 0.993936 0.283980 Biso 1.000000 C
C2 1.0 0.139852 0.006064 0.783980 Biso 1.000000 C
C3 1.0 0.041599 0.795413 0.306755 Biso 1.000000 C
C4 1.0 0.041599 0.204587 0.806755 Biso 1.000000 C
C5 1.0 0.276208 0.658509 0.049654 Biso 1.000000 C
C6 1.0 0.276208 0.341491 0.549654 Biso 1.000000 C
C7 1.0 0.376541 0.845202 0.030272 Biso 1.000000 C
C8 1.0 0.376541 0.154798 0.530272 Biso 1.000000 C
C9 1.0 0.904886 0.793249 0.441532 Biso 1.000000 C
C10 1.0 0.904886 0.206751 0.941532 Biso 1.000000 C
C11 1.0 0.776330 0.627299 0.501987 Biso 1.000000 C
C12 1.0 0.776330 0.372701 0.001987 Biso 1.000000 C
C13 1.0 0.332817 0.500033 0.942617 Biso 1.000000 C
C14 1.0 0.332817 0.499967 0.442617 Biso 1.000000 C
C15 1.0 0.537843 0.865825 0.905387 Biso 1.000000 C
C16 1.0 0.537843 0.134175 0.405387 Biso 1.000000 C
N1 1.0 0.372478 0.365877 0.856949 Biso 1.000000 N
N2 1.0 0.372478 0.634123 0.356949 Biso 1.000000 N
N3 1.0 0.670484 0.880391 0.802358 Biso 1.000000 N
N4 1.0 0.670484 0.119609 0.302358 Biso 1.000000 N
N5 1.0 0.081219 0.133679 0.388106 Biso 1.000000 N
N6 1.0 0.081219 0.866321 0.888106 Biso 1.000000 N
N7 1.0 0.669204 0.488509 0.549895 Biso 1.000000 N
N8 1.0 0.669204 0.511491 0.049895 Biso 1.000000 N
S1 1.0 0.908639 0.035423 0.523950 Biso 1.000000 S
S2 1.0 0.908639 0.964577 0.023950 Biso 1.000000 S
S3 1.0 0.072336 0.582254 0.189634 Biso 1.000000 S
S4 1.0 0.072336 0.417746 0.689634 Biso 1.000000 S
S5 1.0 0.335593 0.072578 0.137509 Biso 1.000000 S
S6 1.0 0.335593 0.927422 0.637509 Biso 1.000000 S
