#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009621.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_9009621
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 The crystal structure of mammothite, Pb6Cu4AlSbO2(OH)16Cl4(SO4)2
 Locality: Mammoth vein, Tiger, Arizona, USA
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              279
_journal_page_last               288
_journal_volume                  34
_journal_year                    1985
_chemical_formula_sum            'Al Cl4 Cu4 H16 O26 Pb6 S2 Sb'
_chemical_name_mineral           Mammothite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.44
_cell_angle_gamma                90
_cell_length_a                   18.93
_cell_length_b                   7.33
_cell_length_c                   11.35
_cell_volume                     1455.640
_exptl_crystal_density_diffrn    5.211
_[local]_cod_chemical_formula_sum_orig 'Pb6 Cu4 Al Sb O26 Cl4 S2 H16'
_cod_database_code               9009621
_amcsd_database_code             AMCSD#0012417
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 0.01860 0.02320 0.01590 0.00000 0.00510 0.00000
Pb2 0.02260 0.01730 0.02160 -0.00220 0.00640 -0.00040
Cu1 0.01900 0.01420 0.01540 -0.00190 0.00270 -0.00010
Cu2 0.01670 0.01680 0.01780 0.00000 0.00780 0.00000
Al 0.00100 0.01400 0.00400 0.00000 0.00200 0.00000
Sb 0.01490 0.01740 0.01290 0.00000 0.00290 0.00000
O 0.02300 0.01300 0.01800 0.00000 0.01300 0.00000
OH1 0.01800 0.01300 0.03000 0.00000 0.00600 0.00000
OH2 0.00800 0.01700 0.02500 0.00000 -0.00100 0.00000
OH3 0.02000 0.02400 0.01800 -0.00100 0.00500 0.00300
OH4 0.02200 0.01300 0.02100 0.00600 0.00800 0.00800
OH5 0.02000 0.01400 0.01300 -0.00400 0.00500 0.00200
Cl1 0.03500 0.03000 0.02500 0.00000 -0.00200 0.00000
Cl2 0.02900 0.01900 0.02800 0.00000 0.00800 0.00000
S1 0.01300 0.02100 0.01400 0.00000 0.00300 0.00000
OS1 0.00500 0.03900 0.02100 0.00000 0.00500 0.00000
OS2 0.01500 0.06400 0.02900 0.00000 0.00000 0.00000
OS3 0.04700 0.02800 0.03000 -0.01000 0.00600 0.00600
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb1 0.21037 0.00000 0.17947 0.01790
Pb2 0.42277 0.25855 0.20296 0.01890
Cu1 0.25000 0.25000 0.50000 0.01550
Cu2 0.10420 0.00000 0.36850 0.01510
Al 0.00000 0.00000 0.50000 0.00900
Sb 0.00000 0.00000 0.00000 0.01430
O 0.00210 0.00000 -0.16950 0.01500
O-H1 0.23860 0.00000 -0.43930 0.01900
O-H2 0.08720 0.00000 -0.34420 0.01700
O-H3 0.08310 0.18540 0.04260 0.01900
O-H4 0.04090 0.17170 0.41730 0.01600
O-H5 0.16950 0.18330 0.33980 0.01400
Cl1 0.36790 0.00000 0.39630 0.03000
Cl2 0.44910 0.00000 -0.19950 0.02300
S1 0.24970 0.00000 -0.09530 0.01500
OS1 0.17760 0.00000 -0.07090 0.02000
OS2 0.31030 0.00000 0.02980 0.03600
OS3 0.24820 0.15960 -0.16860 0.03400