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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001784.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_9001784
loop_
_publ_author_name
'Benna, P.'
'Tribaudino, M.'
'Bruno, E.'
_publ_section_title
;
 The structure of ordered and disordered lead feldspar (PbAl2Si2O8)
 Sample: ordered
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1337
_journal_page_last               1343
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum            'Al2 O8 Pb0.5 Si2'
_chemical_name_mineral           Feldspar
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.19
_cell_angle_gamma                90
_cell_length_a                   8.388
_cell_length_b                   13.067
_cell_length_c                   14.327
_cell_volume                     1420.989
_exptl_crystal_density_diffrn    3.195
_[local]_cod_chemical_formula_sum_orig 'Pb.5 Si2 Al2 O8'
_cod_database_code               9001784
_amcsd_database_code             AMCSD#0001839
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-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 0.00900 0.03000 0.02100 -0.00200 0.00500 -0.00100
Si1(0) 0.00700 0.00800 0.00600 -0.00200 0.00300 -0.00100
Al1(z) 0.00600 0.00700 0.00700 -0.00200 0.00400 0.00000
Al2(0) 0.00400 0.00700 0.00800 0.00100 0.00300 0.00100
Si2(z) 0.00500 0.00600 0.00900 -0.00100 0.00300 -0.00100
OA(l) 0.01600 0.01500 0.00700 -0.00200 0.00500 0.00000
OA(2) 0.00700 0.00400 0.01700 0.00200 0.00400 0.00200
OB(O) 0.01100 0.01400 0.02300 -0.00400 0.01200 -0.00100
OB(z) 0.00900 0.01900 0.02200 -0.00200 0.01300 0.00100
OC(O) 0.01300 0.01000 0.01800 -0.00500 0.00800 -0.00200
OC(Z) 0.01100 0.00700 0.01800 -0.00300 0.00500 -0.00300
OD(O) 0.01500 0.02100 0.01000 0.00000 0.00000 0.00200
OD(z) 0.00900 0.01400 0.01200 0.00100 0.00100 0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb 0.27150 -0.00980 0.07310 0.50000
Si1(0) 0.00770 0.17550 0.10910 1.00000
Al1(z) 0.00210 0.17970 0.61630 1.00000
Al2(0) 0.69450 0.12020 0.17120 1.00000
Si2(z) 0.68670 0.11370 0.67480 1.00000
OA(l) 0.00620 0.13360 0.00060 1.00000
OA(2) 0.59560 -0.00080 0.14710 1.00000
OB(O) 0.82800 0.12950 0.10550 1.00000
OB(z) 0.81540 0.13000 0.61910 1.00000
OC(O) 0.01780 0.29790 0.12170 1.00000
OC(Z) 0.01820 0.31090 0.63280 1.00000
OD(O) 0.18330 0.12300 0.19570 1.00000
OD(z) 0.20060 0.12020 0.70100 1.00000