#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004960.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_20004960
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                 39.68314
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   9.78136
_cell_length_b                   7.05353
_cell_length_c                   10.42389
_cell_volume                     459.224
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004960
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 0.797654 0.052866 0.900178 Biso 1.000000 C
C2 1.0 0.202346 0.552866 0.099822 Biso 1.000000 C
C3 1.0 0.008312 0.040343 0.798409 Biso 1.000000 C
C4 1.0 0.991688 0.540343 0.201591 Biso 1.000000 C
C5 1.0 0.111211 0.367400 0.615679 Biso 1.000000 C
C6 1.0 0.888789 0.867400 0.384321 Biso 1.000000 C
C7 1.0 0.908520 0.381701 0.711597 Biso 1.000000 C
C8 1.0 0.091480 0.881701 0.288403 Biso 1.000000 C
C9 1.0 0.009111 0.919366 0.903195 Biso 1.000000 C
C10 1.0 0.990889 0.419366 0.096805 Biso 1.000000 C
C11 1.0 0.231702 0.535940 0.545508 Biso 1.000000 C
C12 1.0 0.768298 0.035940 0.454492 Biso 1.000000 C
C13 1.0 0.832800 0.563296 0.728981 Biso 1.000000 C
C14 1.0 0.167200 0.063296 0.271019 Biso 1.000000 C
C15 1.0 0.186681 0.872265 0.851643 Biso 1.000000 C
C16 1.0 0.813319 0.372265 0.148357 Biso 1.000000 C
N1 1.0 0.335276 0.839773 0.809008 Biso 1.000000 N
N2 1.0 0.664724 0.339773 0.190992 Biso 1.000000 N
N3 1.0 0.321510 0.680140 0.493833 Biso 1.000000 N
N4 1.0 0.678490 0.180140 0.506167 Biso 1.000000 N
N5 1.0 0.774852 0.713681 0.738834 Biso 1.000000 N
N6 1.0 0.225148 0.213681 0.261166 Biso 1.000000 N
N7 1.0 0.647777 0.952859 0.067364 Biso 1.000000 N
N8 1.0 0.352223 0.452859 0.932636 Biso 1.000000 N
S1 1.0 0.234996 0.152657 0.572042 Biso 1.000000 S
S2 1.0 0.765004 0.652657 0.427958 Biso 1.000000 S
S3 1.0 0.729501 0.193343 0.815580 Biso 1.000000 S
S4 1.0 0.270499 0.693343 0.184420 Biso 1.000000 S
S5 1.0 0.751778 0.833428 0.111996 Biso 1.000000 S
S6 1.0 0.248222 0.333428 0.888004 Biso 1.000000 S
