#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013308.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_9013308
loop_
_publ_author_name
'Nestola, F.'
'Curetti, N.'
'Benna, P.'
'Ivaldi, G.'
'Angel, R.'
'Bruno, E.'
_publ_section_title
;
 Compressibility and high-pressure behavior of Ab63Or27An10 anorthoclase
 Note: P = 0.0001 GPa
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1443
_journal_page_last               1454
_journal_paper_doi               10.3749/canmin.46.6.1443
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source        'Torino, Italy'
_chemical_formula_sum            'Al1.1 Ca0.1 K0.27 Na0.63 O8 Si2.9'
_chemical_name_mineral           Anorthoclase
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                91.79
_cell_angle_beta                 116.16
_cell_angle_gamma                90.19
_cell_formula_units_Z            4
_cell_length_a                   8.278
_cell_length_b                   12.949
_cell_length_c                   7.145
_cell_volume                     686.973
_database_code_amcsd             0006199
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    2.593
_cod_original_formula_sum        '(Na.63 K.27 Ca.1) (Al1.1 Si2.9) O8'
_cod_database_code               9013308
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Na 0.27510 0.00270 0.13690 0.63000 0.07900 Na 0
K 0.27510 0.00270 0.13690 0.27000 0.07900 K 0
Ca 0.27510 0.00270 0.13690 0.10000 0.07900 Ca 0
Al10 0.00610 0.17370 0.21650 0.27500 0.02300 Al 0
Si10 0.00610 0.17370 0.21650 0.72500 0.02300 Si 0
Al1m 0.00430 0.81780 0.22130 0.27500 0.02800 Al 0
Si1m 0.00430 0.81780 0.22130 0.72500 0.02800 Si 0
Al20 0.69690 0.11390 0.33920 0.27500 0.02400 Al 0
Si20 0.69690 0.11390 0.33920 0.72500 0.02400 Si 0
Al2m 0.69380 0.88140 0.34920 0.27500 0.02200 Al 0
Si2m 0.69380 0.88140 0.34920 0.72500 0.02200 Si 0
OA1 0.00020 0.13620 0.99340 1.00000 0.04600 O 0
OA2 0.60400 0.99670 0.28170 1.00000 0.03400 O 0
OB0 0.82620 0.12460 0.22180 1.00000 0.03200 O 0
OBm 0.82500 0.85900 0.23780 1.00000 0.03700 O 0
OC0 0.02120 0.29980 0.26250 1.00000 0.03600 O 0
OCm 0.02620 0.69150 0.24410 1.00000 0.04400 O 0
OD0 0.18890 0.11840 0.39170 1.00000 0.03400 O 0
ODm 0.18610 0.87270 0.40650 1.00000 0.04900 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
;
2023-05-23T09:25:24+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 0006199
