#------------------------------------------------------------------------------
#$Date: 2023-05-18 12:25:40 +0300 (Thu, 18 May 2023) $
#$Revision: 283857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/18/9001899.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_9001899
loop_
_publ_author_name
'Tribaudino, M.'
'Benna, P.'
'Bruno, E.'
_publ_section_title
;Structural variations induced by thermal treatment in lead feldspar
 (PbAl2Si2O8) Sample: PbF_H136h, single Pb site
;
_journal_name_full               'American Mineralogist'
_journal_page_first              159
_journal_page_last               166
_journal_volume                  83
_journal_year                    1998
_chemical_formula_sum            'Al2 O8 Pb 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                 115.28
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.418
_cell_length_b                   13.076
_cell_length_c                   14.365
_cell_volume                     1429.780
_database_code_amcsd             0001959
_exptl_crystal_density_diffrn    4.138
_cod_original_formula_sum        'Pb (Al2 Si2) O8'
_cod_database_code               9001899
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 0.27230 -0.00450 0.07150 1.00000 Pb 0
Al1o 0.00550 0.17750 0.11050 0.29000 Al 0
Si1o 0.00550 0.17750 0.11050 0.71000 Si 0
Al1z 0.00400 0.17940 0.61470 0.71000 Al 0
Si1z 0.00400 0.17940 0.61470 0.29000 Si 0
Al2o 0.69420 0.11860 0.17190 0.71000 Al 0
Si2o 0.69420 0.11860 0.17190 0.29000 Si 0
Al2z 0.68970 0.11530 0.67350 0.29000 Al 0
Si2z 0.68970 0.11530 0.67350 0.71000 Si 0
Oa1 0.00210 0.13420 -0.00100 1.00000 O 0
Oa2 0.59920 -0.00030 0.14620 1.00000 O 0
Obo 0.82190 0.13110 0.10840 1.00000 O 0
Obz 0.81690 0.13050 0.61460 1.00000 O 0
Oco 0.01600 0.30250 0.12330 1.00000 O 0
Ocz 0.02060 0.30920 0.63100 1.00000 O 0
Odo 0.18760 0.12420 0.19800 1.00000 O 0
Odz 0.19460 0.12220 0.70070 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
;
2023-05-18T11:36:51+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 0001959
