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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004292.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_9004292
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of wherryite, Pb7Cu2(SO4)4(SiO4)2(OH)2, a mixed
 sulfate-silicate with [M(TO4)2] chains
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              373
_journal_page_last               380
_journal_volume                  32
_journal_year                    1994
_chemical_formula_sum            'Cu2 O26 Pb7 S4 Si2'
_chemical_name_mineral           Wherryite
_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                 91.24
_cell_angle_gamma                90
_cell_length_a                   20.789
_cell_length_b                   5.787
_cell_length_c                   9.142
_cell_volume                     1099.579
_exptl_crystal_density_diffrn    6.578
_[local]_cod_chemical_formula_sum_orig 'Pb7 Cu2 S4 Si2 O26'
_cod_database_code               9004292
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 0.02900 0.02600 0.02600 0.00000 0.00400 0.00000
Pb2 0.02800 0.03100 0.02100 0.00000 0.00100 0.00000
Pb3 0.02800 0.03600 0.02800 0.00000 -0.00100 0.00000
Pb4 0.03700 0.02800 0.03000 0.00000 -0.00400 0.00000
Cu 0.02500 0.02100 0.02200 0.00200 0.00300 0.00000
S1 0.02700 0.01900 0.01700 0.00000 0.00400 0.00000
S2 0.02100 0.02100 0.02000 0.00000 0.00300 0.00000
Si 0.02800 0.02300 0.02600 0.00000 0.00500 0.00000
O1 0.02700 0.01700 0.03800 0.00000 0.00900 0.00000
O2 0.04100 0.03200 0.03200 0.00000 0.01400 0.00000
O3 0.03200 0.02500 0.01500 0.00500 0.00500 0.00000
O4 0.03300 0.04000 0.02500 0.00000 -0.00900 0.00000
O5 0.03600 0.04400 0.02400 0.00000 -0.00500 0.00000
O6 0.04300 0.02800 0.02600 0.00000 0.00700 0.00000
O7 0.03800 0.03600 0.01900 0.00000 0.00700 -0.00100
O8 0.04000 0.06200 0.03300 -0.00600 -0.00200 0.00900
O9 0.01900 0.05400 0.05600 0.00000 0.00300 0.00000
O10 0.02500 0.03000 0.02100 0.00000 -0.00500 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 0.14340 0.00000 0.26320
Pb2 0.47390 0.00000 0.70610
Pb3 0.34190 0.00000 0.32120
Pb4 0.00000 0.00000 0.00000
Cu 0.25000 0.25000 0.00000
S1 0.26680 0.00000 0.65750
S2 0.43180 0.50000 0.34750
Si 0.39600 0.00000 -0.00890
O1 0.31920 0.00000 0.03000
O2 0.33560 0.00000 0.61500
O3 0.41730 0.21600 -0.11000
O4 0.22350 0.00000 0.53100
O5 0.38500 0.50000 0.22200
O6 0.43510 0.00000 0.14800
O7 0.25760 0.20600 -0.25100
O8 0.42360 0.29300 0.43800
O9 0.50360 0.50000 -0.28500
O10 0.30910 0.50000 -0.02900