#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005008.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_20005008
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                 53.35620
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.99346
_cell_length_b                   10.21946
_cell_length_c                   8.18210
_cell_volume                     469.197
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005008
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 0.444135 0.297960 0.295717 Biso 1.000000 C
C2 1.0 0.444135 0.702040 0.795717 Biso 1.000000 C
C3 1.0 0.598393 0.293213 0.079797 Biso 1.000000 C
C4 1.0 0.598393 0.706787 0.579797 Biso 1.000000 C
C5 1.0 0.929615 0.172003 0.093967 Biso 1.000000 C
C6 1.0 0.929615 0.827997 0.593967 Biso 1.000000 C
C7 1.0 0.782148 0.175752 0.303031 Biso 1.000000 C
C8 1.0 0.782148 0.824248 0.803031 Biso 1.000000 C
C9 1.0 0.515208 0.377627 0.001840 Biso 1.000000 C
C10 1.0 0.515208 0.622373 0.501840 Biso 1.000000 C
C11 1.0 0.631170 0.404669 0.794215 Biso 1.000000 C
C12 1.0 0.631170 0.595331 0.294215 Biso 1.000000 C
C13 1.0 0.174518 0.141745 0.989663 Biso 1.000000 C
C14 1.0 0.174518 0.858255 0.489664 Biso 1.000000 C
C15 1.0 0.880755 0.146951 0.408420 Biso 1.000000 C
C16 1.0 0.880755 0.853049 0.908420 Biso 1.000000 C
N1 1.0 0.377399 0.117415 0.898875 Biso 1.000000 N
N2 1.0 0.377399 0.882585 0.398875 Biso 1.000000 N
N3 1.0 0.965277 0.120578 0.491628 Biso 1.000000 N
N4 1.0 0.965277 0.879422 0.991628 Biso 1.000000 N
N5 1.0 0.258810 0.377537 0.378609 Biso 1.000000 N
N6 1.0 0.258810 0.622463 0.878609 Biso 1.000000 N
N7 1.0 0.735446 0.427204 0.620546 Biso 1.000000 N
N8 1.0 0.735446 0.572796 0.120546 Biso 1.000000 N
S1 1.0 0.250595 0.448379 0.201989 Biso 1.000000 S
S2 1.0 0.250595 0.551621 0.701989 Biso 1.000000 S
S3 1.0 0.849518 0.194110 0.928668 Biso 1.000000 S
S4 1.0 0.849518 0.805890 0.428668 Biso 1.000000 S
S5 1.0 0.474444 0.206453 0.461156 Biso 1.000000 S
S6 1.0 0.474444 0.793547 0.961156 Biso 1.000000 S
