#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005265.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_9005265
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 = 935 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                 115.73
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.677
_cell_length_b                   13.016
_cell_length_c                   7.184
_cell_volume                     730.913
_database_code_amcsd             0006611
_diffrn_ambient_temperature      1208.15
_exptl_crystal_density_diffrn    2.507
_cod_original_formula_sum        'K.789 Na.16 Ba.014 Fe.003 (Al Si3) O8'
_cod_database_code               9005265
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.29050 0.00000 0.14080 0.78900 0.10688 K 0
Na 0.29050 0.00000 0.14080 0.16000 0.10688 Na 0
Ba 0.29050 0.00000 0.14080 0.01400 0.10688 Ba 0
Fe 0.29050 0.00000 0.14080 0.00300 0.10688 Fe 0
AlT1 0.01040 0.18540 0.22440 0.28000 0.03221 Al 0
SiT1 0.01040 0.18540 0.22440 0.72000 0.03221 Si 0
AlT2 0.71250 0.11830 0.34630 0.22000 0.03090 Al 0
SiT2 0.71250 0.11830 0.34630 0.78000 0.03090 Si 0
OA1 0.00000 0.14780 0.00000 1.00000 0.05614 O 0
OA2 0.63980 0.00000 0.28550 1.00000 0.05227 O 0
OB 0.83070 0.14830 0.22940 1.00000 0.06572 O 0
OC 0.03750 0.31000 0.26240 1.00000 0.05221 O 0
OD 0.17710 0.12570 0.40400 1.00000 0.06010 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
;
2023-05-23T09:14:35+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 0006611
