#------------------------------------------------------------------------------
#$Date: 2018-06-14 16:23:49 +0200 (jue 14 de jun de 2018) $
#$Revision: 208381 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100078.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_2100078
loop_
_publ_author_name
'Richard E. Marsh'
_publ_section_title
;
 Space group P1: an update
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              359
_journal_page_last               359
_journal_paper_doi               10.1107/S0108768105009651
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         '2(C9 H18 Cl6 Te3), C3 H7 N O, 1.5(H2 O)'
_chemical_formula_sum            'C21 H46 Cl12 N O2.5 Te6'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 94.63
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4260
_cell_length_b                   22.2190
_cell_length_c                   8.7820
_cell_volume                     2416.739
_cod_data_source_file            bk0148.cif
_cod_data_source_block           RAWKEF
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

  Added moiety chemical formula and Z value from Marsh (2005) 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      'C c'
_cod_original_formula_sum        'not given'
_cod_database_code               2100078
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
Te1 0.14378 0.09448 0.14195 Te
Te2 0.40021 0.19566 0.72930 Te
Te3 0.65281 0.09858 0.20225 Te
Cl1 0.17853 0.16928 -0.06180 Cl
Cl2 0.11615 0.02045 0.34825 Cl
Cl3 0.40312 0.08568 0.71995 Cl
Cl4 0.39678 0.31172 0.71995 Cl
Cl5 0.59868 0.17758 0.00890 Cl
Cl6 0.68652 0.02158 0.40735 Cl
C1 0.18070 0.16565 0.30400 C
C2 0.24480 0.14530 0.45500 C
C3 0.27890 0.19920 0.54700 C
C4 0.54325 0.20175 0.59100 C
C5 0.54725 0.15375 0.47850 C
C6 0.63300 0.16650 0.37400 C
C7 0.49725 0.05825 0.15250 C
C8 0.39290 0.09245 0.14600 C
C9 0.29550 0.05650 0.12400 C
H1 0.22405 0.19565 0.25520 H
H2 0.11393 0.18397 0.32870 H
H3 0.19900 0.12000 0.51230 H
H4 0.30808 0.12268 0.43120 H
H5 0.21430 0.21400 0.59050 H
H6 0.30270 0.22875 0.47570 H
H7 0.54147 0.23988 0.53870 H
H8 0.60862 0.19958 0.66015 H
H9 0.56265 0.11590 0.53050 H
H10 0.47802 0.15112 0.41975 H
H11 0.70138 0.17048 0.43575 H
H12 0.61612 0.20433 0.32240 H
H13 0.49905 0.03925 0.05275 H
H14 0.49105 0.02690 0.22905 H
H15 0.39053 0.11443 0.24085 H
H16 0.39265 0.12050 0.06260 H
H17 0.30330 0.02455 0.20020 H
H18 0.29520 0.03900 0.02410 H
