#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004911.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_20004911
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                84.51688
_cell_angle_beta                 53.86219
_cell_angle_gamma                101.31982
_cell_formula_units_Z            2
_cell_length_a                   8.41090
_cell_length_b                   10.07514
_cell_length_c                   6.87022
_cell_volume                     444.314
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004911
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 0.771734 0.129625 0.298960 Biso 1.000000 C
C2 1.0 0.228266 0.870375 0.701039 Biso 1.000000 C
C3 1.0 0.766964 0.089718 0.108992 Biso 1.000000 C
C4 1.0 0.233036 0.910282 0.891008 Biso 1.000000 C
C5 1.0 0.759641 0.348588 0.971552 Biso 1.000000 C
C6 1.0 0.240359 0.651411 0.028448 Biso 1.000000 C
C7 1.0 0.756129 0.386506 0.160746 Biso 1.000000 C
C8 1.0 0.243871 0.613494 0.839254 Biso 1.000000 C
C9 1.0 0.741100 0.946498 0.135335 Biso 1.000000 C
C10 1.0 0.258900 0.053502 0.864665 Biso 1.000000 C
C11 1.0 0.739912 0.442719 0.824656 Biso 1.000000 C
C12 1.0 0.260088 0.557281 0.175344 Biso 1.000000 C
C13 1.0 0.729261 0.517808 0.206211 Biso 1.000000 C
C14 1.0 0.270739 0.482192 0.793789 Biso 1.000000 C
C15 1.0 0.724785 0.871438 0.981776 Biso 1.000000 C
C16 1.0 0.275215 0.128562 0.018224 Biso 1.000000 C
N1 1.0 0.710462 0.815919 0.848492 Biso 1.000000 N
N2 1.0 0.289538 0.184081 0.151508 Biso 1.000000 N
N3 1.0 0.732549 0.518077 0.691816 Biso 1.000000 N
N4 1.0 0.267451 0.481923 0.308184 Biso 1.000000 N
N5 1.0 0.715016 0.627458 0.241329 Biso 1.000000 N
N6 1.0 0.284984 0.372542 0.758671 Biso 1.000000 N
N7 1.0 0.752879 0.028620 0.455570 Biso 1.000000 N
N8 1.0 0.247121 0.971380 0.544430 Biso 1.000000 N
S1 1.0 0.797949 0.197601 0.866528 Biso 1.000000 S
S2 1.0 0.202051 0.802399 0.133472 Biso 1.000000 S
S3 1.0 0.794125 0.296622 0.354491 Biso 1.000000 S
S4 1.0 0.205875 0.703378 0.645509 Biso 1.000000 S
S5 1.0 0.731111 0.877513 0.386312 Biso 1.000000 S
S6 1.0 0.268889 0.122487 0.613688 Biso 1.000000 S
