#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004930.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_20004930
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                 83.87029
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   7.52936
_cell_length_b                   6.67950
_cell_length_c                   9.45356
_cell_volume                     472.724
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004930
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 0.502790 0.072280 0.746672 Biso 1.000000 C
C2 1.0 0.497210 0.572280 0.253328 Biso 1.000000 C
C3 1.0 0.458360 0.270054 0.792083 Biso 1.000000 C
C4 1.0 0.541640 0.770054 0.207917 Biso 1.000000 C
C5 1.0 0.781611 0.393426 0.687756 Biso 1.000000 C
C6 1.0 0.218389 0.893426 0.312244 Biso 1.000000 C
C7 1.0 0.826581 0.203571 0.642772 Biso 1.000000 C
C8 1.0 0.173419 0.703571 0.357228 Biso 1.000000 C
C9 1.0 0.318057 0.264794 0.900617 Biso 1.000000 C
C10 1.0 0.681943 0.764794 0.099383 Biso 1.000000 C
C11 1.0 0.241270 0.428607 0.978029 Biso 1.000000 C
C12 1.0 0.758730 0.928607 0.021971 Biso 1.000000 C
C13 1.0 0.916331 0.532369 0.714793 Biso 1.000000 C
C14 1.0 0.083669 0.032369 0.285207 Biso 1.000000 C
C15 1.0 0.009316 0.149724 0.619906 Biso 1.000000 C
C16 1.0 0.990684 0.649724 0.380093 Biso 1.000000 C
N1 1.0 0.025845 0.649396 0.736484 Biso 1.000000 N
N2 1.0 0.974155 0.149396 0.263516 Biso 1.000000 N
N3 1.0 0.160872 0.110265 0.596576 Biso 1.000000 N
N4 1.0 0.839128 0.610265 0.403424 Biso 1.000000 N
N5 1.0 0.408274 0.926123 0.812075 Biso 1.000000 N
N6 1.0 0.591726 0.426123 0.187925 Biso 1.000000 N
N7 1.0 0.180561 0.565730 0.043271 Biso 1.000000 N
N8 1.0 0.819439 0.065730 0.956729 Biso 1.000000 N
S1 1.0 0.253512 0.017706 0.928908 Biso 1.000000 S
S2 1.0 0.746488 0.517706 0.071092 Biso 1.000000 S
S3 1.0 0.562092 0.486220 0.719677 Biso 1.000000 S
S4 1.0 0.437908 0.986220 0.280323 Biso 1.000000 S
S5 1.0 0.672454 0.016002 0.608669 Biso 1.000000 S
S6 1.0 0.327546 0.516002 0.391331 Biso 1.000000 S
