#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000855.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_9000855
loop_
_publ_author_name
'Harlow, G. E.'
_publ_section_title
;
 The anorthoclase structures: The effects of temperature and composition
 Grande Calderira, Or = 32.5, T = 23 deg C
 feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              975
_journal_page_last               996
_journal_volume                  67
_journal_year                    1982
_chemical_compound_source        'Grande Calderira, Azores'
_chemical_formula_sum            'Al K0.333 Na0.667 O8 Si3'
_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                91.18
_cell_angle_beta                 116.31
_cell_angle_gamma                90.14
_cell_length_a                   8.290
_cell_length_b                   12.966
_cell_length_c                   7.151
_cell_formula_units_Z            4
_cell_volume                     688.819
_database_code_amcsd             0000874
_diffrn_ambient_temperature      296.15
_exptl_crystal_density_diffrn    2.580
_cod_original_formula_sum        '(Al Si3) (Na.667 K.333) O8'
_cod_database_code               9000855
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
Al1 0.00850 0.17530 0.22070 0.25000
Si1 0.00850 0.17530 0.22070 0.75000
Al2 0.00690 0.81800 0.22520 0.25000
Si2 0.00690 0.81800 0.22520 0.75000
Al3 0.69540 0.11400 0.33540 0.25000
Si3 0.69540 0.11400 0.33540 0.75000
Al4 0.69410 0.88150 0.34650 0.25000
Si4 0.69410 0.88150 0.34650 0.75000
Na 0.27500 0.00130 0.13660 0.66700
K 0.27500 0.00130 0.13660 0.33300
O1 0.00160 0.13880 0.99470 1.00000
O2 0.60560 0.99720 0.28280 1.00000
O3 0.82330 0.12790 0.21800 1.00000
O4 0.82270 0.85740 0.23290 1.00000
O5 0.02330 0.30120 0.26180 1.00000
O6 0.02410 0.69160 0.24210 1.00000
O7 0.18970 0.12040 0.40040 1.00000
O8 0.18830 0.87250 0.41250 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000874
