#------------------------------------------------------------------------------
#$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000749.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_9000749
loop_
_publ_author_name
'Wenk, H. R.'
'Joswig, W.'
'Tagai, T.'
'Korekawa, M.'
'Smith, B. K.'
_publ_section_title
;
 The average structure of An 62-66 labradorite
 Sissone x-ray
 feldspar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              81
_journal_page_last               95
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'Al0.83 Ca0.34 Na0.15 O4 Si1.17'
_chemical_name_mineral           Labradorite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                93.49
_cell_angle_beta                 116.13
_cell_angle_gamma                90.4
_cell_formula_units_Z            8
_cell_length_a                   8.152
_cell_length_b                   12.834
_cell_length_c                   7.079
_cell_volume                     663.225
_exptl_crystal_density_diffrn    2.731
_cod_original_formula_sum        'Ca.34 Na.15 (Si1.17 Al.83) O4'
_cod_database_code               9000749
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
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
Ca1 0.26650 0.98350 0.16920 0.34000 Ca 0
Na1 0.26650 0.98350 0.16920 0.15000 Na 0
Ca2 0.27010 0.03040 0.09560 0.34000 Ca 0
Na2 0.27010 0.03040 0.09560 0.15000 Na 0
Si1 0.00546 0.16279 0.21484 0.58500 Si 0
Al1 0.00546 0.16279 0.21484 0.41500 Al 0
Si2 0.00267 0.81695 0.23107 0.58500 Si 0
Al2 0.00267 0.81695 0.23107 0.41500 Al 0
Si3 0.68370 0.10883 0.31609 0.58500 Si 0
Al3 0.68370 0.10883 0.31609 0.41500 Al 0
Si4 0.68035 0.87876 0.35693 0.58500 Si 0
Al4 0.68035 0.87876 0.35693 0.41500 Al 0
Oa1 0.00120 0.12740 0.97830 1.00000 O 0
Oa2 0.57770 0.99180 0.27650 1.00000 O 0
Obo 0.81000 0.10310 0.18510 1.00000 O 0
Obm 0.81400 0.85390 0.24100 1.00000 O 0
Oco 0.01410 0.28930 0.28210 1.00000 O 0
Ocm 0.01100 0.68640 0.21080 1.00000 O 0
Odo 0.19670 0.10640 0.37980 1.00000 O 0
Odm 0.19030 0.86620 0.43150 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
;
2023-05-18T11:36:30+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 0019667
2 AMCSD 0000762
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0019667 "Anorthite"
2 mineral AMCSD 0000762 "Labradorite"
_database_code_amcsd 0019667
