#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004592.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_9004592
loop_
_publ_author_name
'Cooper M A'
'Hawthorne F C'
_publ_section_title
;
 Boleite: Resolution of the formula, KPb26Ag9Cu24Cl62(OH)48
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              801
_journal_page_last               808
_journal_volume                  38
_journal_year                    2000
_chemical_formula_sum            'K Pb26 Ag9 Cu24 Cl62 O48 H48'
_chemical_name_mineral           Boleite
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.288
_cell_length_b                   15.288
_cell_length_c                   15.288
_cell_volume                     3573.156
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
x,-z,-y
-z,y,x
y,-x,-z
-x,z,y
z,-y,-x
-y,x,z
x,z,y
-z,-y,-x
y,x,z
-x,-z,-y
z,y,x
-y,-x,-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
-x,z,-y
z,-y,x
-y,x,-z
x,-z,y
-z,y,-x
y,-x,z
-x,-z,y
z,y,-x
-y,-x,z
x,z,-y
-z,-y,x
y,x,-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.50000 0.50000 0.50000 0.04780
Pb(1) 0.22633 0.50000 0.50000 0.02120
Pb(2) 0.30301 0.30301 0.30301 0.01730
Pb(3) 0.27356 0.50000 0.00000 0.02340
Ag(1) 0.00000 0.15730 0.00000 0.03260
Ag(2) 0.00000 0.50000 0.00000 0.03930
Cu 0.25567 0.25567 0.09458 0.01270
Cl(1) 0.12220 0.12220 0.12220 0.02970
Cl(2) 0.38480 0.38480 0.12100 0.02150
Cl(3) 0.00000 0.32960 0.00000 0.02340
Cl(4) 0.13160 0.50000 0.13160 0.01980
Cl(5) 0.33060 0.50000 0.33060 0.03260
O(1) 0.00000 0.33020 0.21040 0.01410
O(2) 0.18800 0.18800 0.31190 0.01760
H(1) 0.00000 0.33900 0.14700 0.02720
H(2) 0.16200 0.16200 0.36400 0.05110
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
K 0.04780 0.04780 0.04780 0.00000 0.00000 0.00000
Pb(1) 0.01970 0.02190 0.02190 0.00000 0.00000 0.00000
Pb(2) 0.01730 0.01730 0.01730 -0.00230 -0.00230 -0.00230
Pb(3) 0.01820 0.03450 0.01740 0.00000 0.00000 0.00000
Ag(1) 0.03080 0.03620 0.03080 0.00000 0.00000 0.00000
Ag(2) 0.04570 0.02650 0.04570 0.00000 0.00000 0.00000
Cu 0.01420 0.01420 0.00970 0.00300 0.00100 0.00100
Cl(1) 0.02970 0.02970 0.02970 -0.00580 -0.00580 -0.00580
Cl(2) 0.02090 0.02090 0.02270 -0.00340 -0.00330 -0.00330
Cl(3) 0.02430 0.02180 0.02430 0.00000 0.00000 0.00000
Cl(4) 0.02250 0.01430 0.02250 0.00000 0.00620 0.00000
Cl(5) 0.03900 0.01990 0.03900 0.00000 0.01950 0.00000
O(1) 0.01490 0.01460 0.01270 0.00000 0.00000 0.00360
O(2) 0.01740 0.01740 0.01810 0.00320 0.00460 0.00460