#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000768.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_9000768
loop_
_publ_author_name
'Viswanathan, K.'
'Brandt, K.'
_publ_section_title
;
 The crystal structure of ternary (Ba,K,Na)-feldspar and its significance
;
_journal_name_full               'American Mineralogist'
_journal_page_first              472
_journal_page_last               476
_journal_volume                  65
_journal_year                    1980
_chemical_compound_source        'Otjosondu, Namibia'
_chemical_formula_sum            'Al1.18 Ba0.19 K0.59 Na0.22 O8 Si2.82'
_chemical_name_mineral           Feldspar
_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                 115.9
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.516
_cell_length_b                   13.023
_cell_length_c                   7.206
_cell_volume                     718.903
_database_code_amcsd             0000781
_exptl_crystal_density_diffrn    2.709
_cod_original_cell_volume        718.902
_cod_original_formula_sum        '(Si2.82 Al1.18) (K.59 Na.22 Ba.19) O8'
_cod_database_code               9000768
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_type_symbol
_atom_site_attached_hydrogens
Si1 0.00870 0.18310 0.22400 0.70500 Si 0
Al1 0.00870 0.18310 0.22400 0.29500 Al 0
Si2 0.70460 0.11750 0.34450 0.70500 Si 0
Al2 0.70460 0.11750 0.34450 0.29500 Al 0
K 0.28260 0.00000 0.13450 0.59000 K 0
Na 0.28260 0.00000 0.13450 0.22000 Na 0
Ba 0.28260 0.00000 0.13450 0.19000 Ba 0
Oa1 0.00000 0.14290 0.00000 1.00000 O 0
Oa2 0.62730 0.00000 0.28640 1.00000 O 0
Ob 0.82600 0.14220 0.22700 1.00000 O 0
Oc 0.03080 0.31010 0.25670 1.00000 O 0
Od 0.18410 0.12540 0.40450 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
;
2023-05-18T08:39:19+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 0000781
