#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004928.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_20004928
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                 93.94238
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.42363
_cell_length_b                   6.53076
_cell_length_c                   9.80741
_cell_volume                     474.357
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004928
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 0.012318 0.369482 0.232299 Biso 1.000000 C
C2 1.0 0.987682 0.869482 0.767701 Biso 1.000000 C
C3 1.0 0.042578 0.176856 0.296837 Biso 1.000000 C
C4 1.0 0.957422 0.676856 0.703163 Biso 1.000000 C
C5 1.0 0.715307 0.056342 0.201861 Biso 1.000000 C
C6 1.0 0.284693 0.556342 0.798139 Biso 1.000000 C
C7 1.0 0.684818 0.239615 0.136773 Biso 1.000000 C
C8 1.0 0.315182 0.739615 0.863227 Biso 1.000000 C
C9 1.0 0.178679 0.195823 0.400960 Biso 1.000000 C
C10 1.0 0.821321 0.695823 0.599040 Biso 1.000000 C
C11 1.0 0.568465 0.932346 0.235866 Biso 1.000000 C
C12 1.0 0.431535 0.432346 0.764134 Biso 1.000000 C
C13 1.0 0.504313 0.298122 0.099333 Biso 1.000000 C
C14 1.0 0.495687 0.798122 0.900667 Biso 1.000000 C
C15 1.0 0.244063 0.042796 0.492274 Biso 1.000000 C
C16 1.0 0.755937 0.542796 0.507726 Biso 1.000000 C
N1 1.0 0.297131 0.915985 0.569077 Biso 1.000000 N
N2 1.0 0.702869 0.415985 0.430923 Biso 1.000000 N
N3 1.0 0.449248 0.827488 0.265131 Biso 1.000000 N
N4 1.0 0.550752 0.327488 0.734869 Biso 1.000000 N
N5 1.0 0.354188 0.338446 0.066173 Biso 1.000000 N
N6 1.0 0.645812 0.838446 0.933827 Biso 1.000000 N
N7 1.0 0.113554 0.523406 0.279900 Biso 1.000000 N
N8 1.0 0.886446 0.023406 0.720100 Biso 1.000000 N
S1 1.0 0.928783 0.950876 0.249507 Biso 1.000000 S
S2 1.0 0.071217 0.450876 0.750493 Biso 1.000000 S
S3 1.0 0.853164 0.412457 0.093038 Biso 1.000000 S
S4 1.0 0.146836 0.912457 0.906962 Biso 1.000000 S
S5 1.0 0.257530 0.445879 0.402962 Biso 1.000000 S
S6 1.0 0.742470 0.945879 0.597038 Biso 1.000000 S
