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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009800.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_9009800
_chemical_name 'Bruggenite'
loop_
_publ_author_name
'Alici E'
'Schmidt T'
'Lutz H D'
_journal_name_full "Zeitschrift fur Anorganische und Allgemeine Chemie"
_journal_volume 608
_journal_year 1992
_journal_page_first 135
_journal_page_last 144
_publ_section_title
;
 Zur kenntnis des calciumbromats und -iodats, kristallstruktur, rontgenographisc
 IR- und Raman-spektroskopische und thermo-analytische untersuchungen
;
_chemical_formula_sum 'Ca I2 O7 H2'
_cell_length_a 8.5055
_cell_length_b 10.0221
_cell_length_c 7.5052
_cell_angle_alpha 90
_cell_angle_beta 95.31
_cell_angle_gamma 90
_cell_volume 637.020
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
Ca   0.78679   0.50723   0.33351 ?
I1   0.97317   0.19012   0.45710 ?
I2   0.48508   0.68598   0.05272 ?
O1   0.97910   0.35980   0.54270 ?
O2   0.17080   0.17050   0.39820 ?
O3   0.99010   0.10140   0.66950 ?
O4   0.64770   0.31320   0.38420 ?
O5   0.66230   0.43730   0.02000 ?
O6   0.54050   0.62310   0.27530 ?
Ow7   0.69840   0.56400   0.62530 ?
H1   0.62700   0.50400   0.67900   0.04000
H2   0.78400   0.61600   0.73800   0.04000