#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/17/2101782.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_2101782
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The perils of Cc revisited
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              317
_journal_page_last               322
_journal_paper_doi               10.1107/S010876819601381X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H45 N3 Si3 Ge Ti'
_chemical_formula_sum            'C15 H45 Ge N3 Si3 Ti'
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_method           CSD-QUEST3D-V5
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.351
_cell_length_b                   15.351
_cell_length_c                   19.520
_cell_volume                     3983.674
_cod_data_source_file            an0533.cif
_cod_data_source_block           CSD_CIF_MIF_PENREF01
_cod_depositor_comments
;

  Added moiety chemical formula from Marsh (1997) paper. The summary
  chemical formula is calculated from moiety formula using 'AdHocParser'
  (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp,
  revision 1441.)

  Removing 14 atoms which were symmetric equivalents of the atoms from
  the asymmetric unit.

  Andrius Merkys
  2013-11-06
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               2101782
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-y,-x,1/2+z
-x+y,-x,z
x,x-y,1/2+z
-x+y,y,1/2+z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-y,2/3-x,1/6+z
1/3-x+y,2/3-x,2/3+z
1/3+x,2/3+x-y,1/6+z
1/3-x+y,2/3+y,1/6+z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-y,1/3-x,5/6+z
2/3-x+y,1/3-x,1/3+z
2/3+x,1/3+x-y,5/6+z
2/3-x+y,1/3+y,5/6+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Ti1 .0 .0 .0 Ti
Ge1 .0 .0 -.1359 Ge
Si1 .0558 .1612 -.1849 Si
N1 -.0476 .0860 .0286 N
C1 -.0008 .2289 -.1378 C
C2 .1984 .2405 -.1794 C
C3 .0210 .1571 -.2758 C
C4 -.1547 .0458 .0119 C
C5 -.0060 .1799 .0643 C
loop_
_atom_type_symbol
C
Ge
N
Si
Ti
