#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005011.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_20005011
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                90
_cell_angle_beta                 31.61177
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.89244
_cell_length_b                   10.24151
_cell_length_c                   12.20850
_cell_volume                     451.714
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005011
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 0.546416 0.488948 0.754479 Biso 1.000000 C
C2 1.0 0.453584 0.988948 0.245521 Biso 1.000000 C
C3 1.0 0.770129 0.532331 0.735566 Biso 1.000000 C
C4 1.0 0.229871 0.032331 0.264434 Biso 1.000000 C
C5 1.0 0.925562 0.280037 0.710570 Biso 1.000000 C
C6 1.0 0.074438 0.780037 0.289430 Biso 1.000000 C
C7 1.0 0.696156 0.236639 0.738666 Biso 1.000000 C
C8 1.0 0.303844 0.736639 0.261334 Biso 1.000000 C
C9 1.0 0.737352 0.667689 0.761342 Biso 1.000000 C
C10 1.0 0.262648 0.167689 0.238658 Biso 1.000000 C
C11 1.0 0.905016 0.744861 0.762407 Biso 1.000000 C
C12 1.0 0.094984 0.244861 0.237593 Biso 1.000000 C
C13 1.0 0.085712 0.187357 0.705881 Biso 1.000000 C
C14 1.0 0.914288 0.687357 0.294119 Biso 1.000000 C
C15 1.0 0.621514 0.100590 0.771207 Biso 1.000000 C
C16 1.0 0.378486 0.600590 0.228793 Biso 1.000000 C
N1 1.0 0.227971 0.116534 0.699759 Biso 1.000000 N
N2 1.0 0.772029 0.616534 0.300241 Biso 1.000000 N
N3 1.0 0.573386 0.987830 0.797424 Biso 1.000000 N
N4 1.0 0.426614 0.487830 0.202576 Biso 1.000000 N
N5 1.0 0.365105 0.580104 0.787119 Biso 1.000000 N
N6 1.0 0.634895 0.080104 0.212881 Biso 1.000000 N
N7 1.0 0.041170 0.804158 0.768266 Biso 1.000000 N
N8 1.0 0.958830 0.304158 0.231734 Biso 1.000000 N
S1 1.0 0.446630 0.726024 0.798124 Biso 1.000000 S
S2 1.0 0.553370 0.226024 0.201876 Biso 1.000000 S
S3 1.0 0.073335 0.438737 0.669188 Biso 1.000000 S
S4 1.0 0.926665 0.938738 0.330812 Biso 1.000000 S
S5 1.0 0.486100 0.328222 0.736152 Biso 1.000000 S
S6 1.0 0.513900 0.828222 0.263848 Biso 1.000000 S
