#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005005.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_20005005
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                 49.86795
_cell_angle_gamma                89.99999
_cell_formula_units_Z            2
_cell_length_a                   6.76617
_cell_length_b                   9.77342
_cell_length_c                   8.91919
_cell_volume                     450.949
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005005
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 0.688156 0.265722 0.660639 Biso 1.000000 C
C2 1.0 0.311844 0.765722 0.339361 Biso 1.000000 C
C3 1.0 0.806573 0.268130 0.747034 Biso 1.000000 C
C4 1.0 0.193427 0.768130 0.252966 Biso 1.000000 C
C5 1.0 0.764130 0.543184 0.781115 Biso 1.000000 C
C6 1.0 0.235870 0.043184 0.218885 Biso 1.000000 C
C7 1.0 0.645776 0.541574 0.700553 Biso 1.000000 C
C8 1.0 0.354224 0.041574 0.299447 Biso 1.000000 C
C9 1.0 0.842478 0.134318 0.779196 Biso 1.000000 C
C10 1.0 0.157522 0.634318 0.220804 Biso 1.000000 C
C11 1.0 0.790462 0.673750 0.837228 Biso 1.000000 C
C12 1.0 0.209538 0.173750 0.162772 Biso 1.000000 C
C13 1.0 0.556711 0.667421 0.683393 Biso 1.000000 C
C14 1.0 0.443289 0.167421 0.316607 Biso 1.000000 C
C15 1.0 0.952789 0.097337 0.863629 Biso 1.000000 C
C16 1.0 0.047211 0.597337 0.136371 Biso 1.000000 C
N1 1.0 0.043165 0.073531 0.936630 Biso 1.000000 N
N2 1.0 0.956835 0.573531 0.063370 Biso 1.000000 N
N3 1.0 0.803361 0.785647 0.876963 Biso 1.000000 N
N4 1.0 0.196639 0.285647 0.123037 Biso 1.000000 N
N5 1.0 0.484112 0.769629 0.665301 Biso 1.000000 N
N6 1.0 0.515888 0.269629 0.334699 Biso 1.000000 N
N7 1.0 0.638641 0.143440 0.628200 Biso 1.000000 N
N8 1.0 0.361359 0.643440 0.371800 Biso 1.000000 N
S1 1.0 0.895002 0.405868 0.817767 Biso 1.000000 S
S2 1.0 0.104998 0.905868 0.182233 Biso 1.000000 S
S3 1.0 0.596799 0.408234 0.596789 Biso 1.000000 S
S4 1.0 0.403201 0.908234 0.403211 Biso 1.000000 S
S5 1.0 0.724129 0.021434 0.703435 Biso 1.000000 S
S6 1.0 0.275871 0.521434 0.296565 Biso 1.000000 S
