#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:34:10 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1996 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/49/20004924.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_20004924
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                 60.34921
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.51075
_cell_length_b                   6.86124
_cell_length_c                   7.24490
_cell_volume                     454.064
_pd_phase_name                   'CNS                                   '
_cod_data_source_file            XXII-1_Lv_Wang_Ma.cif
_cod_data_source_block           VESTA_phase_1
_tcod_database_code              20004924
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 0.248399 0.469025 0.249604 Biso 1.000000 C
C2 1.0 0.751601 0.969025 0.750396 Biso 1.000000 C
C3 1.0 0.293069 0.272838 0.241279 Biso 1.000000 C
C4 1.0 0.706931 0.772838 0.758721 Biso 1.000000 C
C5 1.0 0.049400 0.155430 0.233545 Biso 1.000000 C
C6 1.0 0.950600 0.655430 0.766455 Biso 1.000000 C
C7 1.0 0.004237 0.345168 0.244406 Biso 1.000000 C
C8 1.0 0.995763 0.845168 0.755594 Biso 1.000000 C
C9 1.0 0.418938 0.267539 0.259689 Biso 1.000000 C
C10 1.0 0.581062 0.767539 0.740311 Biso 1.000000 C
C11 1.0 0.954310 0.003898 0.243373 Biso 1.000000 C
C12 1.0 0.045690 0.503898 0.756627 Biso 1.000000 C
C13 1.0 0.864861 0.377055 0.262703 Biso 1.000000 C
C14 1.0 0.135139 0.877055 0.737297 Biso 1.000000 C
C15 1.0 0.496948 0.097698 0.250950 Biso 1.000000 C
C16 1.0 0.503052 0.597698 0.749050 Biso 1.000000 C
N1 1.0 0.559503 0.952880 0.238554 Biso 1.000000 N
N2 1.0 0.440497 0.452880 0.761446 Biso 1.000000 N
N3 1.0 0.880337 0.873682 0.249955 Biso 1.000000 N
N4 1.0 0.119663 0.373682 0.750045 Biso 1.000000 N
N5 1.0 0.751382 0.396802 0.272066 Biso 1.000000 N
N6 1.0 0.248618 0.896802 0.727934 Biso 1.000000 N
N7 1.0 0.329493 0.603033 0.273436 Biso 1.000000 N
N8 1.0 0.670507 0.103033 0.726564 Biso 1.000000 N
S1 1.0 0.213688 0.063286 0.204774 Biso 1.000000 S
S2 1.0 0.786312 0.563286 0.795226 Biso 1.000000 S
S3 1.0 0.099204 0.558744 0.229387 Biso 1.000000 S
S4 1.0 0.900796 0.058744 0.770613 Biso 1.000000 S
S5 1.0 0.467431 0.503947 0.285110 Biso 1.000000 S
S6 1.0 0.532569 0.003947 0.714890 Biso 1.000000 S
