#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:51 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1998 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/50/20005049.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_20005049
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                 60.97608
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.61220
_cell_length_b                   3.69995
_cell_length_c                   13.11868
_cell_volume                     450.412
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-2_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20005049
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 0.579977 0.912112 0.379863 Biso 1.000000 C
C2 1.0 0.579977 0.087888 0.879863 Biso 1.000000 C
C3 1.0 0.540887 0.915451 0.499478 Biso 1.000000 C
C4 1.0 0.540887 0.084549 0.999478 Biso 1.000000 C
C5 1.0 0.820198 0.906042 0.441045 Biso 1.000000 C
C6 1.0 0.820198 0.093958 0.941045 Biso 1.000000 C
C7 1.0 0.858996 0.910573 0.324961 Biso 1.000000 C
C8 1.0 0.858996 0.089427 0.824961 Biso 1.000000 C
C9 1.0 0.401437 0.781183 0.565658 Biso 1.000000 C
C10 1.0 0.401437 0.218817 0.065658 Biso 1.000000 C
C11 1.0 0.328405 0.749314 0.688218 Biso 1.000000 C
C12 1.0 0.328405 0.250686 0.188218 Biso 1.000000 C
C13 1.0 0.914123 0.758634 0.478740 Biso 1.000000 C
C14 1.0 0.914123 0.241366 0.978741 Biso 1.000000 C
C15 1.0 0.996520 0.780182 0.241569 Biso 1.000000 C
C16 1.0 0.996520 0.219818 0.741569 Biso 1.000000 C
N1 1.0 0.984824 0.628869 0.515106 Biso 1.000000 N
N2 1.0 0.984824 0.371131 0.015106 Biso 1.000000 N
N3 1.0 0.109506 0.671115 0.173207 Biso 1.000000 N
N4 1.0 0.109506 0.328885 0.673207 Biso 1.000000 N
N5 1.0 0.482564 0.785879 0.353605 Biso 1.000000 N
N6 1.0 0.482564 0.214121 0.853606 Biso 1.000000 N
N7 1.0 0.274173 0.730463 0.789710 Biso 1.000000 N
N8 1.0 0.274173 0.269537 0.289710 Biso 1.000000 N
S1 1.0 0.334122 0.672734 0.472234 Biso 1.000000 S
S2 1.0 0.334122 0.327266 0.972234 Biso 1.000000 S
S3 1.0 0.653021 0.058564 0.555128 Biso 1.000000 S
S4 1.0 0.653021 0.941436 0.055127 Biso 1.000000 S
S5 1.0 0.748706 0.061292 0.267481 Biso 1.000000 S
S6 1.0 0.748706 0.938708 0.767481 Biso 1.000000 S
