#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017442.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_9017442
loop_
_publ_author_name
'Gering, E.'
_publ_section_title
;
 Silizium/Aluminium-Ordnung und Kristallperfektion von Sanidinen
 Note: Sample ORMA, X-Ray diffraction
;
_journal_name_full               'Dissertation Kernforshungszentrum Karlsruhe'
_journal_page_first              1
_journal_page_last               97
_journal_volume                  1
_journal_year                    1985
_chemical_compound_source        Madagascar
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Orthoclase
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.02
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.578
_cell_length_b                   12.978
_cell_length_c                   7.204
_cell_volume                     720.699
_database_code_amcsd             0020546
_exptl_crystal_density_diffrn    2.565
_cod_data_source_file            inputs/fixed/downloads/14/14932.cif
_cod_data_source_block           14932
_cod_original_formula_sum        'K (Si3 Al) O8'
_cod_database_code               9017442
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_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
K1M 0.01930 0.03380 0.02830 0.00000 0.00640 0.00000
SiT1 0.01430 0.01240 0.01090 -0.00230 0.00590 -0.00150
AlT1 0.01430 0.01240 0.01090 -0.00230 0.00590 -0.00150
SiT2 0.01290 0.00980 0.01170 0.00000 0.00490 -0.00040
AlT2 0.01290 0.00980 0.01170 0.00000 0.00490 -0.00040
Oa1 0.02610 0.01910 0.02130 0.00000 0.01060 0.00000
Oa2 0.02210 0.01210 0.02130 0.00000 0.00310 0.00000
Ob 0.02420 0.03090 0.02730 -0.00240 0.01680 0.00210
Oc 0.01810 0.01770 0.02080 -0.00300 0.00620 -0.00310
Od 0.02230 0.01960 0.01320 0.00140 0.00260 0.00150
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
K1M 0.28542 0.00000 0.13794 1.00000 K 0
SiT1 0.00941 0.18486 0.22426 0.58800 Si 0
AlT1 0.00941 0.18486 0.22426 0.41200 Al 0
SiT2 0.20920 0.38228 0.34453 0.91200 Si 0
AlT2 0.20920 0.38228 0.34453 0.08800 Al 0
Oa1 0.00000 0.14566 0.00000 1.00000 O 0
Oa2 0.63855 0.00000 0.28559 1.00000 O 0
Ob 0.82650 0.14642 0.22747 1.00000 O 0
Oc 0.03523 0.31194 0.25940 1.00000 O 0
Od 0.18093 0.12581 0.40759 1.00000 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
;
2023-05-18T08:46:49+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 0020546
