#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/48/20004894.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_20004894
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                 55.55634
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   3.79003
_cell_length_b                   9.74415
_cell_length_c                   14.55690
_cell_volume                     443.346
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004894
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 0.088899 0.023098 0.164673 Biso 1.000000 C
C2 1.0 0.911102 0.523098 0.835327 Biso 1.000000 C
C3 1.0 0.032349 0.019817 0.269984 Biso 1.000000 C
C4 1.0 0.967651 0.519817 0.730016 Biso 1.000000 C
C5 1.0 0.010961 0.742137 0.272698 Biso 1.000000 C
C6 1.0 0.989039 0.242137 0.727302 Biso 1.000000 C
C7 1.0 0.048330 0.744463 0.172943 Biso 1.000000 C
C8 1.0 0.951670 0.244463 0.827057 Biso 1.000000 C
C9 1.0 0.013949 0.153861 0.305934 Biso 1.000000 C
C10 1.0 0.986051 0.653861 0.694066 Biso 1.000000 C
C11 1.0 0.964248 0.188449 0.406466 Biso 1.000000 C
C12 1.0 0.035752 0.688449 0.593534 Biso 1.000000 C
C13 1.0 0.969764 0.610734 0.320557 Biso 1.000000 C
C14 1.0 0.030236 0.110734 0.679443 Biso 1.000000 C
C15 1.0 0.010581 0.619096 0.129409 Biso 1.000000 C
C16 1.0 0.989419 0.119096 0.870591 Biso 1.000000 C
N1 1.0 0.948586 0.499234 0.352928 Biso 1.000000 N
N2 1.0 0.051414 0.999234 0.647072 Biso 1.000000 N
N3 1.0 0.959856 0.519417 0.093568 Biso 1.000000 N
N4 1.0 0.040144 0.019417 0.906431 Biso 1.000000 N
N5 1.0 0.113467 0.146410 0.123163 Biso 1.000000 N
N6 1.0 0.886533 0.646410 0.876837 Biso 1.000000 N
N7 1.0 0.926655 0.208298 0.490722 Biso 1.000000 N
N8 1.0 0.073345 0.708298 0.509278 Biso 1.000000 N
S1 1.0 0.070628 0.268305 0.207371 Biso 1.000000 S
S2 1.0 0.929372 0.768305 0.792629 Biso 1.000000 S
S3 1.0 0.004604 0.880933 0.350149 Biso 1.000000 S
S4 1.0 0.995396 0.380933 0.649851 Biso 1.000000 S
S5 1.0 0.115028 0.880936 0.086267 Biso 1.000000 S
S6 1.0 0.884972 0.380936 0.913733 Biso 1.000000 S
