#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/20/9002004.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_9002004
loop_
_publ_author_name
'Benna, P.'
'Tribaudino, M.'
'Bruno, E.'
_publ_section_title
;
 High-temperature in situ structural investigation on lead feldspar
 Sample at T = 230 C, single Pb atom model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              120
_journal_page_last               129
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al1.16 O8 Pb Si2.84'
_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                 115.34
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.422
_cell_length_b                   13.045
_cell_length_c                   14.310
_cell_volume                     1420.900
_database_code_amcsd             0002066
_diffrn_ambient_temperature      503.15
_exptl_crystal_density_diffrn    4.172
_cod_original_formula_sum        'Pb (Si2.84 Al1.16) O8'
_cod_database_code               9002004
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb 0.27310 -0.00630 0.07130 1.00000 Pb 0
Si1(O) 0.00590 0.17770 0.11000 0.71000 Si 0
Al1(O) 0.00590 0.17770 0.11000 0.29000 Al 0
Si1(z) 0.00390 0.17980 0.61580 0.71000 Si 0
Al1(z) 0.00390 0.17980 0.61580 0.29000 Al 0
Si2(O) 0.69590 0.11940 0.17140 0.71000 Si 0
Al2(O) 0.69590 0.11940 0.17140 0.29000 Al 0
Si2(z) 0.69010 0.11480 0.67320 0.71000 Si 0
Al2(z) 0.69010 0.11480 0.67320 0.29000 Al 0
OA(1) 0.00410 0.13420 0.00110 1.00000 O 0
OA(2) 0.60230 -0.00160 0.14620 1.00000 O 0
OB(O) 0.82360 0.13100 0.10780 1.00000 O 0
OB(z) 0.81530 0.13200 0.61590 1.00000 O 0
OC(O) 0.02000 0.30110 0.12170 1.00000 O 0
OC(z) 0.01760 0.31010 0.63320 1.00000 O 0
OD(O) 0.18150 0.12520 0.19760 1.00000 O 0
OD(z) 0.19820 0.12080 0.70110 1.00000 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:17:30+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002066
