#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005050.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_20005050
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                 81.78160
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.67180
_cell_length_b                   9.71923
_cell_length_c                   6.97812
_cell_volume                     447.848
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005050
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 0.839078 0.172288 0.341774 Biso 1.000000 C
C2 1.0 0.160922 0.672288 0.658226 Biso 1.000000 C
C3 1.0 0.046220 0.169394 0.256001 Biso 1.000000 C
C4 1.0 0.953780 0.669394 0.743999 Biso 1.000000 C
C5 1.0 0.030951 0.893618 0.210465 Biso 1.000000 C
C6 1.0 0.969049 0.393618 0.789535 Biso 1.000000 C
C7 1.0 0.829064 0.896063 0.287829 Biso 1.000000 C
C8 1.0 0.170936 0.396063 0.712171 Biso 1.000000 C
C9 1.0 0.118869 0.303731 0.233061 Biso 1.000000 C
C10 1.0 0.881131 0.803731 0.766939 Biso 1.000000 C
C11 1.0 0.115500 0.762177 0.158434 Biso 1.000000 C
C12 1.0 0.884501 0.262177 0.841566 Biso 1.000000 C
C13 1.0 0.719558 0.770253 0.299639 Biso 1.000000 C
C14 1.0 0.280442 0.270253 0.700361 Biso 1.000000 C
C15 1.0 0.316725 0.340502 0.151153 Biso 1.000000 C
C16 1.0 0.683275 0.840502 0.848847 Biso 1.000000 C
N1 1.0 0.482431 0.363827 0.079594 Biso 1.000000 N
N2 1.0 0.517569 0.863828 0.920406 Biso 1.000000 N
N3 1.0 0.172418 0.649904 0.123210 Biso 1.000000 N
N4 1.0 0.827582 0.149904 0.876790 Biso 1.000000 N
N5 1.0 0.627071 0.667738 0.310282 Biso 1.000000 N
N6 1.0 0.372929 0.167738 0.689718 Biso 1.000000 N
N7 1.0 0.759655 0.295386 0.382376 Biso 1.000000 N
N8 1.0 0.240345 0.795386 0.617624 Biso 1.000000 N
S1 1.0 0.202392 0.030611 0.174588 Biso 1.000000 S
S2 1.0 0.797608 0.530611 0.825412 Biso 1.000000 S
S3 1.0 0.677147 0.029908 0.393918 Biso 1.000000 S
S4 1.0 0.322853 0.529908 0.606082 Biso 1.000000 S
S5 1.0 0.925070 0.417739 0.314740 Biso 1.000000 S
S6 1.0 0.074930 0.917739 0.685260 Biso 1.000000 S
