#------------------------------------------------------------------------------
#$Date: 2017-08-05 07:31:18 +0300 (Sat, 05 Aug 2017) $
#$Revision: 199552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/23/2102337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102337
loop_
_publ_author_name
'Marsh, Richard E.'
_publ_section_title
;
 Space group Cc: an update
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               253
_journal_paper_doi               10.1107/S0108768104003878
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C9 H7 S2, I3'
_chemical_formula_sum            'C9 H7 I3 S2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_symmetry_space_group_name_H-M   'I m a 2'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8820
_cell_length_b                   24.5650
_cell_length_c                   6.3870
_cell_volume                     1393.556
_cod_data_source_file            bk0142.cif
_cod_data_source_block           GANHAE
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z data item.

 Antanas Vaitkus,
 2017-08-05

  Added moiety chemical formula from Marsh (2004) paper.
  The summary chemical formula is calculated from moiety formula using
  AdHocParser
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Andrius Merkys
  2013-11-11
;
_cod_original_sg_symbol_H-M      Ima2
_cod_database_code               2102337
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.25000 0.02980 0.00000
I2 I 0.25000 0.11160 0.34300
I3 I 0.25000 0.19320 0.66580
S1 S 0.13460 0.55610 -0.05355
C1 C 0.38700 0.59495 0.17550
C2 C 0.25000 0.61140 0.26100
C4 C 0.25000 0.64660 0.46300
C5 C 0.38650 0.66240 0.55400
C6 C 0.38650 0.69400 0.73700
C7 C 0.25000 0.70980 0.82800
