#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004904.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_20004904
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                59.26040
_cell_angle_beta                 52.43676
_cell_angle_gamma                64.26355
_cell_formula_units_Z            2
_cell_length_a                   8.12465
_cell_length_b                   6.85120
_cell_length_c                   11.76548
_cell_volume                     438.909
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004904
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 0.229987 0.747363 0.285109 Biso 1.000000 C
C2 1.0 0.770013 0.252637 0.714891 Biso 1.000000 C
C3 1.0 0.262947 0.972147 0.233658 Biso 1.000000 C
C4 1.0 0.737053 0.027853 0.766342 Biso 1.000000 C
C5 1.0 0.278210 0.849556 0.485626 Biso 1.000000 C
C6 1.0 0.721790 0.150444 0.514374 Biso 1.000000 C
C7 1.0 0.247290 0.630905 0.536025 Biso 1.000000 C
C8 1.0 0.752710 0.369095 0.463975 Biso 1.000000 C
C9 1.0 0.240694 0.111198 0.104726 Biso 1.000000 C
C10 1.0 0.759306 0.888802 0.895274 Biso 1.000000 C
C11 1.0 0.275554 0.340824 0.018236 Biso 1.000000 C
C12 1.0 0.724446 0.659176 0.981764 Biso 1.000000 C
C13 1.0 0.271678 0.915669 0.584832 Biso 1.000000 C
C14 1.0 0.728322 0.084331 0.415168 Biso 1.000000 C
C15 1.0 0.215516 0.478891 0.684067 Biso 1.000000 C
C16 1.0 0.784484 0.521109 0.315933 Biso 1.000000 C
N1 1.0 0.273806 0.978201 0.659595 Biso 1.000000 N
N2 1.0 0.726194 0.021799 0.340405 Biso 1.000000 N
N3 1.0 0.198589 0.351032 0.803103 Biso 1.000000 N
N4 1.0 0.801411 0.648968 0.196897 Biso 1.000000 N
N5 1.0 0.183245 0.714869 0.207119 Biso 1.000000 N
N6 1.0 0.816755 0.285131 0.792881 Biso 1.000000 N
N7 1.0 0.311747 0.528348 0.949507 Biso 1.000000 N
N8 1.0 0.688253 0.471652 0.050493 Biso 1.000000 N
S1 1.0 0.181265 0.949581 0.062556 Biso 1.000000 S
S2 1.0 0.818735 0.050419 0.937444 Biso 1.000000 S
S3 1.0 0.337953 0.067460 0.306061 Biso 1.000000 S
S4 1.0 0.662047 0.932540 0.693939 Biso 1.000000 S
S5 1.0 0.256254 0.503564 0.435514 Biso 1.000000 S
S6 1.0 0.743746 0.496436 0.564486 Biso 1.000000 S
