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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005264.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_9005264
loop_
_publ_author_name
'Kimata, M.'
'Shimizu, M.'
'Saito, S.'
_publ_section_title
;
 High-temperature crystal structure of sanidine
 Part II. The crystal structure of sanidine at 935 C
 Sample: T = 23 C, feldspar
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              15
_journal_page_last               24
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'Al Ba0.014 Fe0.003 K0.789 Na0.16 O8 Si3'
_chemical_name_mineral           Sanidine
_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                 116.00
_cell_angle_gamma                90
_cell_length_a                   8.531
_cell_length_b                   13.007
_cell_length_c                   7.179
_cell_volume                     715.981
_diffrn_ambient_temperature      296.15
_exptl_crystal_density_diffrn    2.559
_[local]_cod_chemical_formula_sum_orig 'K.789 Na.16 Ba.014 Fe.003 (Al Si3) O8'
_cod_database_code               9005264
_amcsd_database_code             AMCSD#0006552
loop_
_symmetry_equiv_pos_as_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000
Na 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000
Ba 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000
Fe 0.02889 0.06128 0.04334 0.00000 0.01148 0.00000
AlT1 0.01921 0.01748 0.01101 -0.00318 0.00769 -0.00064
SiT1 0.01921 0.01748 0.01101 -0.00318 0.00769 -0.00064
AlT2 0.01808 0.01397 0.01308 -0.00020 0.00662 0.00021
SiT2 0.01808 0.01397 0.01308 -0.00020 0.00662 0.00021
OA1 0.03789 0.02580 0.01905 0.00000 0.01529 0.00000
OA2 0.03235 0.01568 0.02771 0.00000 0.00920 0.00000
OB 0.02719 0.03231 0.02961 -0.00399 0.01577 0.00179
OC 0.02344 0.02014 0.02434 -0.00141 0.00975 -0.00051
OD 0.02749 0.02537 0.01666 0.00111 0.00571 0.00085
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 0.28070 0.00000 0.13630 0.78900 0.04606
Na 0.28070 0.00000 0.13630 0.16000 0.04606
Ba 0.28070 0.00000 0.13630 0.01400 0.04606
Fe 0.28070 0.00000 0.13630 0.00300 0.04606
AlT1 0.00850 0.18190 0.22350 0.28000 0.01551
SiT1 0.00850 0.18190 0.22350 0.72000 0.01551
AlT2 0.70230 0.11690 0.34360 0.22000 0.01511
SiT2 0.70230 0.11690 0.34360 0.78000 0.01511
OA1 0.00000 0.14290 0.00000 1.00000 0.02657
OA2 0.62250 0.00000 0.28510 1.00000 0.02669
OB 0.82620 0.14060 0.22620 1.00000 0.02851
OC 0.02770 0.30720 0.25470 1.00000 0.02290
OD 0.18440 0.12520 0.40490 1.00000 0.02461