#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004903.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_20004903
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                21.81079
_cell_angle_beta                 77.62838
_cell_angle_gamma                64.41094
_cell_formula_units_Z            2
_cell_length_a                   15.92490
_cell_length_b                   9.67944
_cell_length_c                   10.27417
_cell_volume                     440.653
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004903
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 0.167046 0.327003 0.980021 Biso 1.000000 C
C2 1.0 0.832954 0.672997 0.019979 Biso 1.000000 C
C3 1.0 0.271359 0.211264 0.018495 Biso 1.000000 C
C4 1.0 0.728641 0.788736 0.981505 Biso 1.000000 C
C5 1.0 0.268523 0.935084 0.016939 Biso 1.000000 C
C6 1.0 0.731477 0.064916 0.983061 Biso 1.000000 C
C7 1.0 0.168689 0.035750 0.989788 Biso 1.000000 C
C8 1.0 0.831311 0.964249 0.010212 Biso 1.000000 C
C9 1.0 0.305768 0.322834 0.016964 Biso 1.000000 C
C10 1.0 0.694232 0.677166 0.983036 Biso 1.000000 C
C11 1.0 0.310488 0.780172 0.009476 Biso 1.000000 C
C12 1.0 0.689512 0.219828 0.990524 Biso 1.000000 C
C13 1.0 0.120178 0.954313 0.975987 Biso 1.000000 C
C14 1.0 0.879822 0.045687 0.024013 Biso 1.000000 C
C15 1.0 0.404973 0.259084 0.044689 Biso 1.000000 C
C16 1.0 0.595027 0.740916 0.955311 Biso 1.000000 C
N1 1.0 0.488071 0.200052 0.063124 Biso 1.000000 N
N2 1.0 0.511930 0.799948 0.936876 Biso 1.000000 N
N3 1.0 0.338039 0.669747 0.988389 Biso 1.000000 N
N4 1.0 0.661961 0.330253 0.011611 Biso 1.000000 N
N5 1.0 0.080543 0.880580 0.971929 Biso 1.000000 N
N6 1.0 0.919457 0.119420 0.028071 Biso 1.000000 N
N7 1.0 0.124945 0.509216 0.951694 Biso 1.000000 N
N8 1.0 0.875055 0.490784 0.048306 Biso 1.000000 N
S1 1.0 0.351668 0.981368 0.050260 Biso 1.000000 S
S2 1.0 0.648332 0.018632 0.949740 Biso 1.000000 S
S3 1.0 0.088888 0.244433 0.977344 Biso 1.000000 S
S4 1.0 0.911112 0.755567 0.022656 Biso 1.000000 S
S5 1.0 0.207569 0.554045 0.970392 Biso 1.000000 S
S6 1.0 0.792431 0.445955 0.029608 Biso 1.000000 S
