#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004953.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_20004953
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                 60.36155
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.83821
_cell_length_b                   6.69556
_cell_length_c                   11.50992
_cell_volume                     458.040
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004953
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 0.971052 0.286853 0.724257 Biso 1.000000 C
C2 1.0 0.971052 0.713147 0.224257 Biso 1.000000 C
C3 1.0 0.199964 0.257266 0.688888 Biso 1.000000 C
C4 1.0 0.199964 0.742734 0.188888 Biso 1.000000 C
C5 1.0 0.083704 0.275904 0.950033 Biso 1.000000 C
C6 1.0 0.083704 0.724096 0.450033 Biso 1.000000 C
C7 1.0 0.861266 0.295806 0.985326 Biso 1.000000 C
C8 1.0 0.861266 0.704194 0.485326 Biso 1.000000 C
C9 1.0 0.326941 0.218327 0.552577 Biso 1.000000 C
C10 1.0 0.326941 0.781673 0.052577 Biso 1.000000 C
C11 1.0 0.139982 0.259416 0.053103 Biso 1.000000 C
C12 1.0 0.139982 0.740584 0.553103 Biso 1.000000 C
C13 1.0 0.698021 0.271855 0.121954 Biso 1.000000 C
C14 1.0 0.698021 0.728145 0.621954 Biso 1.000000 C
C15 1.0 0.557514 0.170452 0.484993 Biso 1.000000 C
C16 1.0 0.557514 0.829548 0.984993 Biso 1.000000 C
N1 1.0 0.748102 0.128223 0.434766 Biso 1.000000 N
N2 1.0 0.748102 0.871777 0.934766 Biso 1.000000 N
N3 1.0 0.191370 0.255725 0.136107 Biso 1.000000 N
N4 1.0 0.191370 0.744275 0.636107 Biso 1.000000 N
N5 1.0 0.565081 0.246955 0.234287 Biso 1.000000 N
N6 1.0 0.565081 0.753045 0.734287 Biso 1.000000 N
N7 1.0 0.924208 0.270349 0.626318 Biso 1.000000 N
N8 1.0 0.924208 0.729651 0.126318 Biso 1.000000 N
S1 1.0 0.321571 0.275287 0.790731 Biso 1.000000 S
S2 1.0 0.321571 0.724713 0.290731 Biso 1.000000 S
S3 1.0 0.747248 0.351073 0.882427 Biso 1.000000 S
S4 1.0 0.747248 0.648927 0.382427 Biso 1.000000 S
S5 1.0 0.152844 0.225015 0.482285 Biso 1.000000 S
S6 1.0 0.152844 0.774985 0.982285 Biso 1.000000 S
