#------------------------------------------------------------------------------
#$Date: 2010-10-21 19:43:23 +0200 (Thu, 21 Oct 2010) $
#$Revision: 1653 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100073
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  359
_journal_page_last  359
loop_
_publ_author_name
  'Richard E. Marsh'
_publ_section_title
;
Space group P1: an update
;
_[local]_cod_chemical_formula_sum_orig 'not given'
_symmetry_space_group_name_H-M  'I -4'
_space_group_crystal_system  tetragonal
_cell_length_a  19.8600
_cell_length_b  19.8600
_cell_length_c  4.9530
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
  O1 0.27128 -0.01940 -0.17922 O
  O2 0.11767 -0.24987 -0.17185 O
  C1 0.19277 0.15953 0.15250 C
  C4 0.07799 0.23629 0.16554 C
  C2 0.18882 0.21307 -0.02710 C
  C3 0.13016 0.25114 -0.02061 C
  C5 0.08613 0.18512 0.34253 C
  C6 0.14536 0.14586 0.33771 C
  C7 0.29734 0.12134 -0.05689 C
  C8 0.34593 0.06420 -0.02340 C
  C9 0.31743 -0.00357 0.03905 C
  C12 0.41278 0.07593 -0.02935 C
  H1 0.22500 0.22275 -0.16125 H
  H2 0.12300 0.28950 -0.14500 H
  H3 0.05138 0.17562 0.48063 H
  H4 0.14925 0.10750 0.47375 H
  H17 0.27325 0.11750 -0.22700 H
  H18 0.31975 0.16450 -0.06025 H
  H19 0.29500 -0.00825 0.21000 H
  H20 0.35313 -0.04013 0.04412 H
  H33 0.43137 0.12162 -0.06312 H
  H34 0.44750 0.04225 0.00400 H
  C41 -0.03100 -0.06250 -0.14450 C
  C42 -0.01538 -0.03112 0.07487 C
  C44 -0.01550 -0.03125 -0.36375 C
_cod_database_code 2100073