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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/9/9004628.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_9004628
_chemical_name 'Schwartzembergite'
loop_
_publ_author_name
'Welch M D'
'Hawthorne F C'
'Cooper M A'
'Kyser T K'
_journal_name_full "The Canadian Mineralogist"
_journal_volume 39
_journal_year 2001
_journal_page_first 785
_journal_page_last 795
_publ_section_title
;
 Trivalent iodine in the crystal structure of schwartzembergite, Pb5IO6H2Cl3
;
_chemical_formula_sum 'Pb1.666 I.334 Cl O2'
_cell_length_a 3.977
_cell_length_b 3.977
_cell_length_c 12.566
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 198.751
_symmetry_space_group_name_H-M 'I 4/m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb   0.00000   0.00000   0.14210   0.83300
I   0.00000   0.00000   0.18500   0.16700
Cl   0.00000   0.00000   0.50000   1.00000
O   0.50000   0.00000   0.25000   1.00000