#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005052.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_20005052
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                72.13472
_cell_angle_beta                 83.64021
_cell_angle_gamma                49.46781
_cell_formula_units_Z            2
_cell_length_a                   5.56249
_cell_length_b                   9.69484
_cell_length_c                   11.73682
_cell_volume                     454.415
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005052
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 0.652433 0.812050 0.685457 Biso 1.000000 C
C2 1.0 0.347567 0.187950 0.314543 Biso 1.000000 C
C3 1.0 0.477380 0.844023 0.786361 Biso 1.000000 C
C4 1.0 0.522620 0.155977 0.213639 Biso 1.000000 C
C5 1.0 0.456370 0.134472 0.777511 Biso 1.000000 C
C6 1.0 0.543630 0.865528 0.222489 Biso 1.000000 C
C7 1.0 0.625356 0.105323 0.679598 Biso 1.000000 C
C8 1.0 0.374643 0.894677 0.320402 Biso 1.000000 C
C9 1.0 0.421526 0.716942 0.822304 Biso 1.000000 C
C10 1.0 0.578474 0.283058 0.177696 Biso 1.000000 C
C11 1.0 0.383055 0.277055 0.822272 Biso 1.000000 C
C12 1.0 0.616945 0.722945 0.177728 Biso 1.000000 C
C13 1.0 0.717619 0.215666 0.629134 Biso 1.000000 C
C14 1.0 0.282381 0.784334 0.370866 Biso 1.000000 C
C15 1.0 0.234170 0.716865 0.913009 Biso 1.000000 C
C16 1.0 0.765830 0.283135 0.086991 Biso 1.000000 C
N1 1.0 0.067929 0.726614 0.986579 Biso 1.000000 N
N2 1.0 0.932071 0.273386 0.013421 Biso 1.000000 N
N3 1.0 0.330269 0.395517 0.855471 Biso 1.000000 N
N4 1.0 0.669731 0.604483 0.144528 Biso 1.000000 N
N5 1.0 0.812799 0.295561 0.585106 Biso 1.000000 N
N6 1.0 0.187201 0.704439 0.414894 Biso 1.000000 N
N7 1.0 0.724041 0.676056 0.646826 Biso 1.000000 N
N8 1.0 0.275959 0.323944 0.353174 Biso 1.000000 N
S1 1.0 0.325354 0.014579 0.858897 Biso 1.000000 S
S2 1.0 0.674646 0.985421 0.141103 Biso 1.000000 S
S3 1.0 0.769252 0.940742 0.603006 Biso 1.000000 S
S4 1.0 0.230748 0.059258 0.396994 Biso 1.000000 S
S5 1.0 0.589349 0.573983 0.729352 Biso 1.000000 S
S6 1.0 0.410651 0.426017 0.270648 Biso 1.000000 S
