#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004893.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_20004893
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                78.94240
_cell_angle_beta                 43.23856
_cell_angle_gamma                68.32786
_cell_formula_units_Z            2
_cell_length_a                   6.95369
_cell_length_b                   10.10814
_cell_length_c                   10.08318
_cell_volume                     447.858
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004893
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 0.641893 0.166220 0.589627 Biso 1.000000 C
C2 1.0 0.358107 0.833780 0.410373 Biso 1.000000 C
C3 1.0 0.450563 0.127321 0.781565 Biso 1.000000 C
C4 1.0 0.549437 0.872679 0.218435 Biso 1.000000 C
C5 1.0 0.326858 0.383298 0.919437 Biso 1.000000 C
C6 1.0 0.673142 0.616702 0.080563 Biso 1.000000 C
C7 1.0 0.514163 0.421299 0.733654 Biso 1.000000 C
C8 1.0 0.485837 0.578701 0.266346 Biso 1.000000 C
C9 1.0 0.475907 0.985035 0.773738 Biso 1.000000 C
C10 1.0 0.524093 0.014965 0.226262 Biso 1.000000 C
C11 1.0 0.313816 0.912718 0.938903 Biso 1.000000 C
C12 1.0 0.686184 0.087282 0.061097 Biso 1.000000 C
C13 1.0 0.187848 0.477431 0.076462 Biso 1.000000 C
C14 1.0 0.812152 0.522569 0.923538 Biso 1.000000 C
C15 1.0 0.563142 0.552911 0.705635 Biso 1.000000 C
C16 1.0 0.436858 0.447089 0.294365 Biso 1.000000 C
N1 1.0 0.059319 0.554164 0.211164 Biso 1.000000 N
N2 1.0 0.940681 0.445836 0.788836 Biso 1.000000 N
N3 1.0 0.598792 0.662619 0.681350 Biso 1.000000 N
N4 1.0 0.401208 0.337381 0.318650 Biso 1.000000 N
N5 1.0 0.800551 0.065167 0.447180 Biso 1.000000 N
N6 1.0 0.199449 0.934833 0.552820 Biso 1.000000 N
N7 1.0 0.170600 0.860620 0.083156 Biso 1.000000 N
N8 1.0 0.829400 0.139380 0.916844 Biso 1.000000 N
S1 1.0 0.728515 0.915640 0.532206 Biso 1.000000 S
S2 1.0 0.271485 0.084360 0.467794 Biso 1.000000 S
S3 1.0 0.207559 0.234607 0.001275 Biso 1.000000 S
S4 1.0 0.792441 0.765393 0.998725 Biso 1.000000 S
S5 1.0 0.697925 0.332028 0.517213 Biso 1.000000 S
S6 1.0 0.302075 0.667972 0.482787 Biso 1.000000 S
