#------------------------------------------------------------------------------
#$Date: 2017-08-31 13:55:36 +0300 (Thu, 31 Aug 2017) $
#$Revision: 1758 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/24/20002468.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_20002468
loop_
_publ_author_name
'van de Streek, Jacco'
'Neumann, Marcus A.'
_publ_section_title
;
 Validation of molecular crystal structures from powder diffraction data
 with dispersion-corrected density functional theory (DFT-D)
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              1020
_journal_page_last               1032
_journal_paper_doi               10.1107/s2052520614022902
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'C8 D24 O16 S4'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.000000000000000
_cell_angle_beta                 101.036709789181984
_cell_angle_gamma                90.000000000000000
_cell_formula_units_Z            1
_cell_length_a                   9.018066743191257
_cell_length_b                   5.802965382283081
_cell_length_c                   10.045497316523841
_cod_data_source_file            VEGNAX02_mi_ucf.cif
_cod_data_source_block           VEGNAX02_mi_ucf
_tcod_database_code              20002468
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,y+1/2,z+1/2
3 -x+1/2,y,-z
4 -x,y+1/2,-z+1/2
5 -x,-y,-z
6 -x-1/2,-y-1/2,-z-1/2
7 x-1/2,-y,z
8 x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.250000000000000 0.054881461193881 0.000000000000000
O1 O 0.248423721560408 -0.067142228037743 -0.124502598115818
O2 O 0.390728342819815 0.223746230729077 0.012973571793454
C1 C 0.426607428356974 0.366622948532373 0.135504430810087
D1 D 0.546979979590745 0.404710335944975 0.146700715143299
D2 D 0.406296669285890 0.270406509789716 0.224011428969069
D3 D 0.358256601728114 0.524069303571133 0.121558851782571
