#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011827.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_9011827
loop_
_publ_author_name
'Welch, M. D.'
_publ_section_title
;
 Pb-Si ordering in sheet-oxychloride minerals: the super-structure of asisite,
 nominally Pb7SiO8Cl2
 Locality: Kombat mine, Namibia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              247
_journal_page_last               254
_journal_volume                  68
_journal_year                    2004
_chemical_formula_sum            'Cl O4 Pb3.5 Si0.5'
_chemical_name_mineral           Asisite
_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                   3.8932
_cell_length_b                   3.8932
_cell_length_c                   22.803
_cell_volume                     345.625
_exptl_crystal_density_diffrn    8.059
_[local]_cod_chemical_formula_sum_orig 'Pb3.5 Si.5 O4 Cl'
_cod_database_code               9011827
_amcsd_database_code             AMCSD#0012170
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
Pb1 0.02200 0.02200 0.00700 0.00000 0.00000 0.00000
Pb2 0.03100 0.03100 0.01400 0.00000 0.00000 0.00000
Si2 0.03100 0.03100 0.01400 0.00000 0.00000 0.00000
O 0.06200 0.05800 0.05600 0.00000 0.00000 0.00000
Cl 0.03400 0.03400 0.06000 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
_atom_site_U_iso_or_equiv
Pb1 0.00000 0.00000 0.08380 1.00000 0.01700
Pb2 0.00000 0.00000 0.30490 0.75000 0.01800
Si2 0.00000 0.00000 0.30490 0.25000 0.01800
O 0.00000 0.50000 0.14300 1.00000 0.05900
Cl 0.00000 0.00000 0.50000 1.00000 0.04300