#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9004628
loop_
_publ_author_name
'Welch, M. D.'
'Hawthorne, F. C.'
'Cooper, M. A.'
'Kyser, T. K.'
_publ_section_title
;
 Trivalent iodine in the crystal structure of schwartzembergite, Pb5IO6H2Cl3
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              785
_journal_page_last               795
_journal_paper_doi               10.2113/gscanmin.39.3.785
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'Cl I0.334 O2 Pb1.666'
_chemical_name_mineral           Schwartzembergite
_space_group_IT_number           139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.977
_cell_length_b                   3.977
_cell_length_c                   12.566
_cell_volume                     198.751
_exptl_crystal_density_diffrn    7.603
_cod_original_formula_sum        'Pb1.666 I.334 Cl O2'
_cod_database_code               9004628
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pb 0.00240 0.00240 0.00220 0.00000 0.00000 0.00000
I 0.00110 0.00110 0.00310 0.00000 0.00000 0.00000
Cl 0.00240 0.00240 0.00400 0.00000 0.00000 0.00000
O 0.00310 0.00310 0.00320 0.00000 0.00000 0.00000
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