#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013945.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_9013945
loop_
_publ_author_name
'Bindi, L.'
'Welch, M. D.'
'Bonazzi, P.'
'Pratesi, G.'
'Menchetti, S.'
_publ_section_title
;The crystal structure of seeligerite, Pb3IO4Cl3, a rare Pb-I-oxychloride from
 the San Rafael mine, Sierra Gorda, Chile Locality: San Rafael mine, Sierra
 Gorda, Chile
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              771
_journal_page_last               783
_journal_volume                  71
_journal_year                    2008
_chemical_formula_sum            'Cl3 I O4 Pb3'
_chemical_name_mineral           Seeligerite
_space_group_IT_number           35
_symmetry_space_group_name_Hall  'C 2 -2'
_symmetry_space_group_name_H-M   'C m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.971
_cell_length_b                   7.976
_cell_length_c                   27.341
_cell_volume                     1738.250
_exptl_crystal_density_diffrn    7.022
_[local]_cod_chemical_formula_sum_orig 'Pb3 I O4 Cl3'
_cod_database_code               9013945
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,z
1/2-x,1/2+y,z
-x,-y,z
1/2-x,1/2-y,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
Pb1 0.03910 0.03900 0.03920 0.00000 0.00000 0.00000
Pb2 0.02800 0.02800 0.02910 0.00000 0.00000 0.00000
Pb3 0.03280 0.03270 0.03280 0.00000 0.00000 0.00000
Pb4 0.02950 0.02970 0.03210 0.00000 0.00000 0.00000
Pb5 0.03290 0.03280 0.03500 0.00000 0.00000 0.00000
Pb6 0.03610 0.03600 0.03780 0.00000 0.00000 0.00000
Pb7 0.02780 0.02770 0.03090 0.00020 0.00000 0.00000
Pb8 0.03070 0.03060 0.03080 0.00010 0.00000 0.00000
Pb9 0.06050 0.06050 0.06320 -0.00020 0.00000 0.00000
I1 0.03400 0.03400 0.03900 0.00000 0.00000 0.00000
I2 0.01970 0.01970 0.01900 -0.00010 0.00000 0.00000
I3 0.01210 0.01200 0.01080 0.00000 0.00000 0.00000
O1 0.03300 0.03100 0.03900 0.00000 0.00000 0.00200
O2 0.03200 0.03300 0.03900 0.00000 0.00300 0.00000
O3 0.02600 0.02900 0.01400 0.00000 -0.00400 0.00000
O4 0.02900 0.02500 0.01400 0.00000 0.00000 0.00400
O5 0.07000 0.09000 0.09000 0.00000 0.01000 0.00000
O6 0.08000 0.07000 0.10000 0.00000 0.00000 -0.01000
O7 0.03600 0.04100 0.03300 0.00000 -0.00200 0.00000
O8 0.04000 0.03600 0.03400 0.00000 0.00000 0.00300
Cl1 0.02200 0.02200 0.00900 0.00000 0.00000 0.00000
Cl2 0.03700 0.03800 0.03600 0.00100 0.00000 0.00000
Cl3 0.04700 0.04600 0.03000 0.00000 0.00000 0.00000
Cl4 0.03400 0.03400 0.04000 0.00000 0.00000 0.00000
Cl5 0.03500 0.03500 0.03900 -0.00100 0.00000 0.00000
Cl6 0.07200 0.07100 0.05600 0.00000 0.00000 0.00000
Cl7 0.05100 0.05100 0.03700 -0.00300 0.00000 0.00000
Cl8 0.01500 0.01500 0.01200 0.00000 0.00000 0.00000
Cl9 0.02800 0.02900 0.03100 0.00000 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.00000 0.00000 0.00120 0.03910
Pb2 0.00000 0.00000 0.32526 0.02840
Pb3 0.00000 0.50000 0.32043 0.03280
Pb4 0.00000 0.00000 0.65541 0.03040
Pb5 0.00000 0.50000 0.65998 0.03350
Pb6 0.00000 0.50000 0.93079 0.03660
Pb7 0.25000 0.25000 0.15868 0.02880
Pb8 0.25000 0.25000 0.82289 0.03070
Pb9 0.25000 0.25000 0.56002 0.06140
I1 0.00000 0.00000 0.90611 0.03580
I2 0.25000 0.25000 0.42342 0.01950
I3 0.00000 0.50000 0.07382 0.01160
O1 0.00000 0.70970 0.10810 0.03400
O2 0.21010 0.50000 0.10790 0.03400
O3 0.23130 0.00000 0.88400 0.02300
O4 0.00000 -0.23110 0.88400 0.02300
O5 0.24890 0.00000 0.60970 0.08400
O6 0.00000 0.24900 0.60850 0.08500
O7 0.24930 0.50000 0.42120 0.03700
O8 0.00000 0.25070 0.42110 0.03700
Cl1 0.00000 0.00000 0.19870 0.01800
Cl2 0.25000 0.25000 0.70260 0.03700
Cl3 0.00000 0.50000 0.79640 0.04100
Cl4 0.00000 0.00000 0.78520 0.03600
Cl5 0.25000 0.25000 0.29810 0.03600
Cl6 0.00000 0.00000 0.51080 0.06600
Cl7 0.25000 0.25000 -0.01790 0.04660
Cl8 0.00000 0.50000 0.20880 0.01390
Cl9 0.00000 0.50000 0.49210 0.02900