#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004931.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_20004931
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                36.71478
_cell_angle_beta                 89.18248
_cell_angle_gamma                84.95544
_cell_formula_units_Z            2
_cell_length_a                   9.40289
_cell_length_b                   9.77532
_cell_length_c                   8.27431
_cell_volume                     450.893
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004931
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 0.326766 0.375693 0.809402 Biso 1.000000 C
C2 1.0 0.673234 0.624307 0.190598 Biso 1.000000 C
C3 1.0 0.223773 0.256211 0.002693 Biso 1.000000 C
C4 1.0 0.776227 0.743789 0.997307 Biso 1.000000 C
C5 1.0 0.230996 0.523347 0.014442 Biso 1.000000 C
C6 1.0 0.769004 0.476653 0.985558 Biso 1.000000 C
C7 1.0 0.330539 0.641614 0.825884 Biso 1.000000 C
C8 1.0 0.669461 0.358386 0.174116 Biso 1.000000 C
C9 1.0 0.188117 0.080986 0.068938 Biso 1.000000 C
C10 1.0 0.811883 0.919014 0.931062 Biso 1.000000 C
C11 1.0 0.188627 0.595299 0.106122 Biso 1.000000 C
C12 1.0 0.811373 0.404701 0.893878 Biso 1.000000 C
C13 1.0 0.385440 0.814925 0.753945 Biso 1.000000 C
C14 1.0 0.614560 0.185075 0.246055 Biso 1.000000 C
C15 1.0 0.096439 0.919446 0.268451 Biso 1.000000 C
C16 1.0 0.903561 0.080554 0.731549 Biso 1.000000 C
N1 1.0 0.023304 0.787377 0.443660 Biso 1.000000 N
N2 1.0 0.976696 0.212623 0.556340 Biso 1.000000 N
N3 1.0 0.157630 0.664198 0.171004 Biso 1.000000 N
N4 1.0 0.842370 0.335802 0.828996 Biso 1.000000 N
N5 1.0 0.432887 0.954299 0.698527 Biso 1.000000 N
N6 1.0 0.567113 0.045701 0.301473 Biso 1.000000 N
N7 1.0 0.367626 0.300120 0.734751 Biso 1.000000 N
N8 1.0 0.632374 0.699880 0.265249 Biso 1.000000 N
S1 1.0 0.148459 0.292589 0.162067 Biso 1.000000 S
S2 1.0 0.851541 0.707411 0.837933 Biso 1.000000 S
S3 1.0 0.407983 0.609806 0.661465 Biso 1.000000 S
S4 1.0 0.592017 0.390194 0.338535 Biso 1.000000 S
S5 1.0 0.284724 0.080913 0.889833 Biso 1.000000 S
S6 1.0 0.715276 0.919087 0.110167 Biso 1.000000 S
