#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004918.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_20004918
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                 58.44730
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   12.59316
_cell_length_b                   6.75013
_cell_length_c                   6.37510
_cell_volume                     461.801
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004918
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 0.281401 0.137816 0.638184 Biso 1.000000 C
C2 1.0 0.718599 0.637816 0.361816 Biso 1.000000 C
C3 1.0 0.309887 0.335253 0.668407 Biso 1.000000 C
C4 1.0 0.690113 0.835253 0.331593 Biso 1.000000 C
C5 1.0 0.112027 0.463209 0.663259 Biso 1.000000 C
C6 1.0 0.887973 0.963209 0.336741 Biso 1.000000 C
C7 1.0 0.081571 0.272985 0.640288 Biso 1.000000 C
C8 1.0 0.918429 0.772985 0.359712 Biso 1.000000 C
C9 1.0 0.381114 0.334076 0.777124 Biso 1.000000 C
C10 1.0 0.618886 0.834076 0.222876 Biso 1.000000 C
C11 1.0 0.017878 0.610023 0.768255 Biso 1.000000 C
C12 1.0 0.982122 0.110023 0.231745 Biso 1.000000 C
C13 1.0 0.955536 0.223326 0.729592 Biso 1.000000 C
C14 1.0 0.044464 0.723326 0.270408 Biso 1.000000 C
C15 1.0 0.428125 0.498867 0.838465 Biso 1.000000 C
C16 1.0 0.571875 0.998867 0.161535 Biso 1.000000 C
N1 1.0 0.468977 0.635795 0.885150 Biso 1.000000 N
N2 1.0 0.531023 0.135795 0.114850 Biso 1.000000 N
N3 1.0 0.941014 0.732871 0.847370 Biso 1.000000 N
N4 1.0 0.058986 0.232871 0.152630 Biso 1.000000 N
N5 1.0 0.851838 0.182826 0.799765 Biso 1.000000 N
N6 1.0 0.148162 0.682826 0.200235 Biso 1.000000 N
N7 1.0 0.325911 0.995011 0.712192 Biso 1.000000 N
N8 1.0 0.674089 0.495011 0.287808 Biso 1.000000 N
S1 1.0 0.262769 0.543674 0.575191 Biso 1.000000 S
S2 1.0 0.737231 0.043674 0.424809 Biso 1.000000 S
S3 1.0 0.190881 0.079052 0.508781 Biso 1.000000 S
S4 1.0 0.809119 0.579052 0.491219 Biso 1.000000 S
S5 1.0 0.406471 0.088942 0.823617 Biso 1.000000 S
S6 1.0 0.593529 0.588942 0.176383 Biso 1.000000 S
