#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007586.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_9007586
loop_
_publ_author_name
'Tillmanns, E.'
'Gebert, W.'
_publ_section_title
;
 The crystal structure of tsumcorite, a new mineral from the Tsumeb Mine, S.W. Africa
 Locality: Tsumeb mine, Namibia, Africa
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2789
_journal_page_last               2794
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'As2 Fe H5 O10 Pb Zn'
_chemical_name_mineral           Tsumcorite
_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                 115.28
_cell_angle_gamma                90
_cell_length_a                   9.124
_cell_length_b                   6.329
_cell_length_c                   7.577
_cell_volume                     395.637
_exptl_crystal_density_diffrn    5.400
_[local]_cod_chemical_formula_sum_orig 'Pb Zn Fe As2 O10 H5'
_cod_database_code               9007586
_amcsd_database_code             AMCSD#0009417
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
Pb 0.02318 0.02191 0.01570 0.00000 0.00431 0.00000
Zn 0.00760 0.00671 0.00785 0.00000 0.00177 0.00000
Fe3+ 0.00760 0.00671 0.00785 0.00000 0.00177 0.00000
Fe2+ 0.00760 0.00671 0.00785 0.00000 0.00177 0.00000
As 0.00659 0.01013 0.00722 0.00000 0.00405 0.00000
O2 0.00887 0.01900 0.01393 0.00000 0.00760 0.00000
O3 0.01013 0.01013 0.01140 0.00000 0.00253 -0.00253
O4 0.01267 0.04053 0.00887 0.00000 -0.00127 0.00000
Wat1 0.00760 0.01647 0.01393 0.00000 0.00760 0.00000
OH1 0.00760 0.01647 0.01393 0.00000 0.00760 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 0.00000 1.00000
Zn 0.25000 0.25000 0.50000 0.50000
Fe3+ 0.25000 0.25000 0.50000 0.38000
Fe2+ 0.25000 0.25000 0.50000 0.12000
As 0.91790 0.50000 0.21550 1.00000
O2 0.31040 0.00000 0.35450 1.00000
O3 0.03480 0.28080 0.26500 1.00000
O4 0.22150 0.50000 0.01470 1.00000
Wat1 0.34050 0.50000 0.40660 0.50000
O-H1 0.34050 0.50000 0.40660 0.50000