#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004920.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_20004920
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                85.23959
_cell_angle_beta                 65.79310
_cell_angle_gamma                42.66647
_cell_formula_units_Z            2
_cell_length_a                   10.85915
_cell_length_b                   10.18697
_cell_length_c                   6.88898
_cell_volume                     440.650
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004920
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 0.755383 0.007518 0.538593 Biso 1.000000 C
C2 1.0 0.244617 0.992482 0.461407 Biso 1.000000 C
C3 1.0 0.773327 0.030462 0.722532 Biso 1.000000 C
C4 1.0 0.226673 0.969538 0.277468 Biso 1.000000 C
C5 1.0 0.779138 0.769159 0.851112 Biso 1.000000 C
C6 1.0 0.220862 0.230841 0.148888 Biso 1.000000 C
C7 1.0 0.752657 0.752063 0.679392 Biso 1.000000 C
C8 1.0 0.247343 0.247937 0.320608 Biso 1.000000 C
C9 1.0 0.743514 0.188454 0.740439 Biso 1.000000 C
C10 1.0 0.256486 0.811546 0.259561 Biso 1.000000 C
C11 1.0 0.759148 0.687973 0.022463 Biso 1.000000 C
C12 1.0 0.240852 0.312027 0.977537 Biso 1.000000 C
C13 1.0 0.709550 0.649832 0.680506 Biso 1.000000 C
C14 1.0 0.290450 0.350168 0.319494 Biso 1.000000 C
C15 1.0 0.758935 0.249814 0.896342 Biso 1.000000 C
C16 1.0 0.241065 0.750186 0.103658 Biso 1.000000 C
N1 1.0 0.776992 0.294448 0.024716 Biso 1.000000 N
N2 1.0 0.223008 0.705552 0.975284 Biso 1.000000 N
N3 1.0 0.746576 0.623685 0.168519 Biso 1.000000 N
N4 1.0 0.253424 0.376315 0.831481 Biso 1.000000 N
N5 1.0 0.681770 0.558612 0.681271 Biso 1.000000 N
N6 1.0 0.318230 0.441388 0.318729 Biso 1.000000 N
N7 1.0 0.717134 0.132497 0.424054 Biso 1.000000 N
N8 1.0 0.282866 0.867503 0.575946 Biso 1.000000 N
S1 1.0 0.843040 0.876285 0.891596 Biso 1.000000 S
S2 1.0 0.156960 0.123715 0.108404 Biso 1.000000 S
S3 1.0 0.775164 0.833417 0.447055 Biso 1.000000 S
S4 1.0 0.224836 0.166583 0.552945 Biso 1.000000 S
S5 1.0 0.700188 0.287502 0.527152 Biso 1.000000 S
S6 1.0 0.299812 0.712498 0.472848 Biso 1.000000 S
