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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/39/8103958.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_8103958
loop_
_publ_author_name
'Hesse, K.F.'
'Liebau, F.'
'Eulert, H.H.'
_publ_section_title
;
 Wickenburgite, a double-layer silicate Pb3 Al[6](Ca[6] Al[4] Si10[4] O27
 (H2 O)3) * (H2 O): crystal chemistry and thermal behaviour
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              542
_journal_page_last               552
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'Al2 Ca H8 O31 Pb3 Si10'
_chemical_name_systematic        'Pb3 Al (Ca Al Si10 O27 (H2 O)3) (H2 O)'
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.555
_cell_length_b                   8.555
_cell_length_c                   20.19
_cell_volume                     1279.696
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Hesse_ZEKRDZ_2003_982.cif
_cod_data_source_block           H8Al2Ca1O31Pb3Si10
_cod_original_cell_volume        1279.697
_cod_original_formula_sum        'H8 Al2 Ca1 O31 Pb3 Si10'
_cod_database_code               8103958
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,z+1/2
-x,-x+y,z+1/2
x-y,-y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1 Si+4 0.6667 0.3333 0.1283 1 0.0
O11 O-2 0.447 0.2098 0.4348 1 0.0
O7 O-2 0.13 0.5707 0.0421 1 0.0
Si4 Si+4 0.3333 0.6667 0.1972 1 0.0
Si5 Si+4 0.3842 0.0593 0.3751 1 0.0
O3 O-2 0 0 0.4556 1 0.0
Pb1 Pb+2 0.29245 0.25925 0 1 0.0
Ca1 Ca+2 0 0 0.1469 1 0.0
O12 O-2 0.5062 0.6369 0.3975 1 0.0
O1 O-2 0.3333 0.6667 0.2748 1 0.0
Al2 Al+3 0.3333 0.6667 0.363 1 0.0
O5 O-2 0.4855 0.1605 0.1027 1 0.0
O8 O-2 0.1913 0.0315 0.3465 1 0.0
O2 O-2 0.6667 0.3333 0.21 1 0.0
O10 O-2 0.2317 0.1952 0.2199 1 0.0
O4 O-2 0.1505 0.4917 0.1702 1 0.0
Al1 Al+3 0.6667 0.3333 0.4857 1 0.0
Si2 Si+4 0 0 0.3753 1 0.0
O13 O-2 0.27 0.64 0.51 0.333 0.0
O9 O-2 0.0807 0.2417 0.0773 1 0.0
O6 O-2 0.5194 0.1349 0.3129 1 0.0
Si3 Si+4 0.6667 0.3333 0.2867 1 0.0
Si6 Si+4 0.0598 0.4136 0.0961 1 0.0
