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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000161.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_9000161
loop_
_publ_author_name
'Colville, A. A.'
'Ribbe, P. H.'
_publ_section_title
;
 The crystal structure of an adularia and a refinement of the structure of
 orthoclase
 Note: Spencer B, variety adularia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              25
_journal_page_last               37
_journal_volume                  53
_journal_year                    1968
_chemical_compound_source
'St. Gotthard, Switzerland, known as Spencer B, variety adularia'
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Orthoclase
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.01
_cell_angle_gamma                90
_cell_length_a                   8.554
_cell_length_b                   12.970
_cell_length_c                   7.207
_cell_volume                     718.600
_database_code_amcsd             0000166
_exptl_crystal_density_diffrn    2.573
_cod_original_formula_sum        'K (Si3 Al) O8'
_cod_database_code               9000161
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
-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
K 0.28350 0.00000 0.13690 1.00000 0.02862
Si1 0.00940 0.18430 0.22470 0.61000 0.01051
Al1 0.00940 0.18430 0.22470 0.39000 0.01051
Si2 0.70790 0.11760 0.34430 0.89000 0.00823
Al2 0.70790 0.11760 0.34430 0.11000 0.00823
OA1 0.00000 0.14480 0.00000 1.00000 0.02153
OA2 0.63540 0.00000 0.28400 1.00000 0.01646
OB 0.82760 0.14480 0.22770 1.00000 0.02786
OC 0.03510 0.31160 0.25900 1.00000 0.02026
OD 0.18180 0.12540 0.40750 1.00000 0.01520