#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004908.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_20004908
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                84.02246
_cell_angle_beta                 63.76063
_cell_angle_gamma                72.27113
_cell_formula_units_Z            2
_cell_length_a                   7.42934
_cell_length_b                   10.14425
_cell_length_c                   6.86785
_cell_volume                     441.930
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004908
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 0.259659 0.881819 0.355525 Biso 1.000000 C
C2 1.0 0.740341 0.118181 0.644475 Biso 1.000000 C
C3 1.0 0.246767 0.923439 0.553730 Biso 1.000000 C
C4 1.0 0.753233 0.076561 0.446270 Biso 1.000000 C
C5 1.0 0.223271 0.668790 0.711320 Biso 1.000000 C
C6 1.0 0.776729 0.331210 0.288680 Biso 1.000000 C
C7 1.0 0.239486 0.626826 0.518793 Biso 1.000000 C
C8 1.0 0.760514 0.373174 0.481207 Biso 1.000000 C
C9 1.0 0.254622 0.059737 0.540588 Biso 1.000000 C
C10 1.0 0.745378 0.940263 0.459412 Biso 1.000000 C
C11 1.0 0.250431 0.132686 0.706964 Biso 1.000000 C
C12 1.0 0.749569 0.867314 0.293036 Biso 1.000000 C
C13 1.0 0.213411 0.573074 0.879649 Biso 1.000000 C
C14 1.0 0.786589 0.426926 0.120351 Biso 1.000000 C
C15 1.0 0.243236 0.488713 0.493804 Biso 1.000000 C
C16 1.0 0.756764 0.511287 0.506196 Biso 1.000000 C
N1 1.0 0.211017 0.498006 0.021458 Biso 1.000000 N
N2 1.0 0.788983 0.501994 0.978542 Biso 1.000000 N
N3 1.0 0.251667 0.375455 0.463140 Biso 1.000000 N
N4 1.0 0.748333 0.624545 0.536861 Biso 1.000000 N
N5 1.0 0.272595 0.976121 0.205951 Biso 1.000000 N
N6 1.0 0.727405 0.023879 0.794049 Biso 1.000000 N
N7 1.0 0.249397 0.186257 0.850317 Biso 1.000000 N
N8 1.0 0.750603 0.813743 0.149683 Biso 1.000000 N
S1 1.0 0.275228 0.122245 0.287671 Biso 1.000000 S
S2 1.0 0.724772 0.877755 0.712329 Biso 1.000000 S
S3 1.0 0.224046 0.828303 0.786198 Biso 1.000000 S
S4 1.0 0.775954 0.171697 0.213802 Biso 1.000000 S
S5 1.0 0.267158 0.718830 0.281603 Biso 1.000000 S
S6 1.0 0.732842 0.281170 0.718397 Biso 1.000000 S
