#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004944.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_20004944
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                40.77733
_cell_angle_beta                 70.56455
_cell_angle_gamma                40.83788
_cell_formula_units_Z            2
_cell_length_a                   19.18902
_cell_length_b                   6.64101
_cell_length_c                   10.36342
_cell_volume                     466.411
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004944
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 0.236589 0.585311 0.785304 Biso 1.000000 C
C2 1.0 0.763411 0.414689 0.214696 Biso 1.000000 C
C3 1.0 0.204687 0.442838 0.793001 Biso 1.000000 C
C4 1.0 0.795313 0.557162 0.206999 Biso 1.000000 C
C5 1.0 0.327589 0.286097 0.598741 Biso 1.000000 C
C6 1.0 0.672411 0.713903 0.401259 Biso 1.000000 C
C7 1.0 0.359835 0.422530 0.588973 Biso 1.000000 C
C8 1.0 0.640165 0.577470 0.411027 Biso 1.000000 C
C9 1.0 0.096163 0.664797 0.800015 Biso 1.000000 C
C10 1.0 0.903837 0.335203 0.199985 Biso 1.000000 C
C11 1.0 0.030088 0.644037 0.793104 Biso 1.000000 C
C12 1.0 0.969912 0.355962 0.206896 Biso 1.000000 C
C13 1.0 0.311091 0.378770 0.428995 Biso 1.000000 C
C14 1.0 0.688909 0.621230 0.571005 Biso 1.000000 C
C15 1.0 0.387425 0.618554 0.420158 Biso 1.000000 C
C16 1.0 0.612575 0.381446 0.579842 Biso 1.000000 C
N1 1.0 0.293463 0.466729 0.286311 Biso 1.000000 N
N2 1.0 0.706537 0.533271 0.713689 Biso 1.000000 N
N3 1.0 0.414078 0.764618 0.286494 Biso 1.000000 N
N4 1.0 0.585922 0.235382 0.713506 Biso 1.000000 N
N5 1.0 0.162007 0.884918 0.787937 Biso 1.000000 N
N6 1.0 0.837993 0.115082 0.212063 Biso 1.000000 N
N7 1.0 0.973203 0.639757 0.779549 Biso 1.000000 N
N8 1.0 0.026797 0.360243 0.220451 Biso 1.000000 N
S1 1.0 0.050753 0.996859 0.809600 Biso 1.000000 S
S2 1.0 0.949247 0.003140 0.190400 Biso 1.000000 S
S3 1.0 0.293784 0.028141 0.804176 Biso 1.000000 S
S4 1.0 0.706216 0.971859 0.195824 Biso 1.000000 S
S5 1.0 0.370465 0.369334 0.778233 Biso 1.000000 S
S6 1.0 0.629535 0.630666 0.221767 Biso 1.000000 S
