#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004907.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_20004907
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                90
_cell_angle_beta                 91.37862
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   10.28995
_cell_length_b                   6.88771
_cell_length_c                   6.41776
_cell_volume                     454.722
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004907
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 0.170825 0.354215 0.788391 Biso 1.000000 C
C2 1.0 0.829175 0.854215 0.211609 Biso 1.000000 C
C3 1.0 0.124287 0.546639 0.759287 Biso 1.000000 C
C4 1.0 0.875713 0.046639 0.240713 Biso 1.000000 C
C5 1.0 0.373628 0.675366 0.747669 Biso 1.000000 C
C6 1.0 0.626372 0.175366 0.252331 Biso 1.000000 C
C7 1.0 0.419228 0.489606 0.776552 Biso 1.000000 C
C8 1.0 0.580772 0.989606 0.223448 Biso 1.000000 C
C9 1.0 0.988984 0.544370 0.743243 Biso 1.000000 C
C10 1.0 0.011016 0.044370 0.256757 Biso 1.000000 C
C11 1.0 0.464476 0.827208 0.717958 Biso 1.000000 C
C12 1.0 0.535523 0.327208 0.282042 Biso 1.000000 C
C13 1.0 0.555669 0.460228 0.771345 Biso 1.000000 C
C14 1.0 0.444331 0.960228 0.228655 Biso 1.000000 C
C15 1.0 0.910528 0.710411 0.716558 Biso 1.000000 C
C16 1.0 0.089472 0.210411 0.283442 Biso 1.000000 C
N1 1.0 0.851193 0.854506 0.696589 Biso 1.000000 N
N2 1.0 0.148807 0.354506 0.303411 Biso 1.000000 N
N3 1.0 0.535567 0.958071 0.697795 Biso 1.000000 N
N4 1.0 0.464433 0.458071 0.302205 Biso 1.000000 N
N5 1.0 0.668246 0.439598 0.766460 Biso 1.000000 N
N6 1.0 0.331754 0.939598 0.233540 Biso 1.000000 N
N7 1.0 0.081770 0.216231 0.792118 Biso 1.000000 N
N8 1.0 0.918230 0.716231 0.207882 Biso 1.000000 N
S1 1.0 0.213648 0.761578 0.743362 Biso 1.000000 S
S2 1.0 0.786352 0.261578 0.256638 Biso 1.000000 S
S3 1.0 0.332447 0.276375 0.818500 Biso 1.000000 S
S4 1.0 0.667553 0.776375 0.181500 Biso 1.000000 S
S5 1.0 0.934321 0.306392 0.763711 Biso 1.000000 S
S6 1.0 0.065679 0.806392 0.236289 Biso 1.000000 S
