#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004983.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_20004983
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                90
_cell_angle_beta                 31.59770
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.92480
_cell_length_b                   10.29049
_cell_length_c                   12.17520
_cell_volume                     454.580
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004983
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 0.554234 0.496388 0.260098 Biso 1.000000 C
C2 1.0 0.445766 0.996388 0.739902 Biso 1.000000 C
C3 1.0 0.785892 0.539636 0.234787 Biso 1.000000 C
C4 1.0 0.214108 0.039636 0.765213 Biso 1.000000 C
C5 1.0 0.939438 0.289212 0.211348 Biso 1.000000 C
C6 1.0 0.060562 0.789212 0.788652 Biso 1.000000 C
C7 1.0 0.703829 0.245652 0.244999 Biso 1.000000 C
C8 1.0 0.296171 0.745652 0.755001 Biso 1.000000 C
C9 1.0 0.757374 0.674495 0.257872 Biso 1.000000 C
C10 1.0 0.242626 0.174495 0.742128 Biso 1.000000 C
C11 1.0 0.932513 0.751746 0.252962 Biso 1.000000 C
C12 1.0 0.067487 0.251746 0.747038 Biso 1.000000 C
C13 1.0 0.102184 0.197402 0.204749 Biso 1.000000 C
C14 1.0 0.897816 0.697402 0.795251 Biso 1.000000 C
C15 1.0 0.630231 0.110186 0.277840 Biso 1.000000 C
C16 1.0 0.369769 0.610186 0.722160 Biso 1.000000 C
N1 1.0 0.245870 0.127223 0.197327 Biso 1.000000 N
N2 1.0 0.754130 0.627223 0.802673 Biso 1.000000 N
N3 1.0 0.583649 0.997867 0.303009 Biso 1.000000 N
N4 1.0 0.416351 0.497867 0.696991 Biso 1.000000 N
N5 1.0 0.372526 0.587180 0.293853 Biso 1.000000 N
N6 1.0 0.627474 0.087180 0.706147 Biso 1.000000 N
N7 1.0 0.075249 0.811462 0.253686 Biso 1.000000 N
N8 1.0 0.924751 0.311462 0.746314 Biso 1.000000 N
S1 1.0 0.462574 0.732688 0.298848 Biso 1.000000 S
S2 1.0 0.537426 0.232688 0.701152 Biso 1.000000 S
S3 1.0 0.095552 0.446807 0.161884 Biso 1.000000 S
S4 1.0 0.904448 0.946807 0.838116 Biso 1.000000 S
S5 1.0 0.487181 0.335967 0.246956 Biso 1.000000 S
S6 1.0 0.512819 0.835967 0.753044 Biso 1.000000 S
