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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011815.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_9011815
loop_
_publ_author_name
'Effenberger, H.'
'Krause, W.'
'Bernhardt, H. J.'
'Martin, M.'
_publ_section_title
;
 On the symmetry of tsumcorite group minerals based on the new species
 rappoldite and zincgartrellite
 Locality: Rappold mine, near Schneeberg, Saxony, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1109
_journal_page_last               1126
_journal_volume                  64
_journal_year                    2000
_chemical_formula_sum            'As2 Co H4 Ni0.64 O10 Pb Zn0.36'
_chemical_name_mineral           Rappoldite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.19
_cell_angle_beta                 70.41
_cell_angle_gamma                69.23
_cell_length_a                   5.595
_cell_length_b                   5.572
_cell_length_c                   7.593
_cell_volume                     201.911
_exptl_crystal_density_diffrn    5.273
_[local]_cod_chemical_formula_sum_orig 'Pb (Co Ni.64 Zn.36) As2 (O10 H4)'
_cod_database_code               9011815
_amcsd_database_code             AMCSD#0012153
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
PbMe1 0.04260 0.03000 0.02570 -0.00310 -0.00840 -0.00990
CoMe2a 0.02430 0.01690 0.02450 0.00000 -0.00890 -0.01120
NiMe2a 0.02430 0.01690 0.02450 0.00000 -0.00890 -0.01120
ZnMe2a 0.02430 0.01690 0.02450 0.00000 -0.00890 -0.01120
CoMe2b 0.02100 0.01630 0.02500 0.00040 -0.00860 -0.01030
NiMe2b 0.02100 0.01630 0.02500 0.00040 -0.00860 -0.01030
ZnMe2b 0.02100 0.01630 0.02500 0.00040 -0.00860 -0.01030
As 0.02520 0.01840 0.02300 -0.00500 -0.00870 -0.01000
Wat1 0.02200 0.02400 0.06500 0.00400 -0.02700 -0.01800
O2 0.02400 0.01800 0.03500 -0.00400 -0.01400 -0.01200
O3a 0.02700 0.03100 0.04000 -0.01500 -0.01900 0.00000
O3b 0.03100 0.01600 0.03900 -0.00900 0.00300 -0.02100
O4 0.07100 0.07900 0.02100 -0.04000 -0.00200 -0.01000
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
PbMe1 0.00000 0.00000 0.00000 1.00000 0.03400
CoMe2a 0.00000 0.50000 0.50000 0.50000 0.02100
NiMe2a 0.00000 0.50000 0.50000 0.32000 0.02100
ZnMe2a 0.00000 0.50000 0.50000 0.18000 0.02100
CoMe2b 0.50000 0.00000 0.50000 0.50000 0.02010
NiMe2b 0.50000 0.00000 0.50000 0.32000 0.02010
ZnMe2b 0.50000 0.00000 0.50000 0.18000 0.02010
As 0.42410 0.42200 0.77510 1.00000 0.02030
Wat1 0.15750 0.15560 0.40450 1.00000 0.03300
O2 0.31190 0.31260 0.64460 1.00000 0.02300
O3a 0.24720 0.68430 0.26110 1.00000 0.03000
O3b 0.68200 0.24560 0.26080 1.00000 0.02700
O4 0.28380 0.28030 0.00560 1.00000 0.05400