#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005040.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_20005040
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                 67.71016
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.30413
_cell_length_b                   6.82233
_cell_length_c                   6.99605
_cell_volume                     455.060
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005040
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 0.605861 0.297852 0.219045 Biso 1.000000 C
C2 1.0 0.394139 0.797852 0.780955 Biso 1.000000 C
C3 1.0 0.554867 0.102136 0.246387 Biso 1.000000 C
C4 1.0 0.445133 0.602136 0.753613 Biso 1.000000 C
C5 1.0 0.803970 0.979277 0.254664 Biso 1.000000 C
C6 1.0 0.196030 0.479277 0.745336 Biso 1.000000 C
C7 1.0 0.853781 0.168072 0.226636 Biso 1.000000 C
C8 1.0 0.146219 0.668072 0.773364 Biso 1.000000 C
C9 1.0 0.416285 0.100801 0.259689 Biso 1.000000 C
C10 1.0 0.583715 0.600801 0.740311 Biso 1.000000 C
C11 1.0 0.889990 0.827228 0.281074 Biso 1.000000 C
C12 1.0 0.110010 0.327228 0.718926 Biso 1.000000 C
C13 1.0 0.990495 0.199664 0.224629 Biso 1.000000 C
C14 1.0 0.009505 0.699664 0.775371 Biso 1.000000 C
C15 1.0 0.335418 0.929949 0.279817 Biso 1.000000 C
C16 1.0 0.664582 0.429949 0.720183 Biso 1.000000 C
N1 1.0 0.276839 0.780652 0.292144 Biso 1.000000 N
N2 1.0 0.723161 0.280652 0.707856 Biso 1.000000 N
N3 1.0 0.957726 0.695463 0.297204 Biso 1.000000 N
N4 1.0 0.042274 0.195463 0.702796 Biso 1.000000 N
N5 1.0 0.105360 0.217004 0.215515 Biso 1.000000 N
N6 1.0 0.894640 0.717004 0.784485 Biso 1.000000 N
N7 1.0 0.515916 0.434737 0.215323 Biso 1.000000 N
N8 1.0 0.484084 0.934737 0.784677 Biso 1.000000 N
S1 1.0 0.644879 0.887196 0.254990 Biso 1.000000 S
S2 1.0 0.355121 0.387196 0.745010 Biso 1.000000 S
S3 1.0 0.775225 0.380076 0.180671 Biso 1.000000 S
S4 1.0 0.224775 0.880076 0.819329 Biso 1.000000 S
S5 1.0 0.364130 0.339505 0.238254 Biso 1.000000 S
S6 1.0 0.635870 0.839505 0.761746 Biso 1.000000 S
