#------------------------------------------------------------------------------
#$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000746.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_9000746
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
 Lake County 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            'Al0.824 Ca0.317 Na0.183 O4 Si1.174'
_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                93.461
_cell_angle_beta                 116.086
_cell_angle_gamma                90.514
_cell_formula_units_Z            8
_cell_length_a                   8.1747
_cell_length_b                   12.8706
_cell_length_c                   7.1014
_cell_volume                     669.302
_exptl_crystal_density_diffrn    2.702
_cod_original_formula_sum        'Ca.317 Na.183 Si1.174 Al.824 O4'
_cod_database_code               9000746
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 0.26630 0.98340 0.16870 0.31700 Ca 0
Na1 0.26630 0.98340 0.16870 0.18300 Na 0
Ca2 0.27090 0.03000 0.09700 0.31700 Ca 0
Na2 0.27090 0.03000 0.09700 0.18300 Na 0
Si1 0.00588 0.16271 0.21481 0.58700 Si 0
Al1 0.00588 0.16271 0.21481 0.41200 Al 0
Si2 0.00275 0.81645 0.23109 0.58700 Si 0
Al2 0.00275 0.81645 0.23109 0.41200 Al 0
Si3 0.68425 0.10878 0.31709 0.58700 Si 0
Al3 0.68425 0.10878 0.31709 0.41200 Al 0
Si4 0.68086 0.87873 0.35765 0.58700 Si 0
Al4 0.68086 0.87873 0.35165 0.41200 Al 0
Oa1 0.00270 0.12810 0.97960 1.00000 O 0
Oa2 0.57870 0.99130 0.27770 1.00000 O 0
Obo 0.81210 0.10330 0.18790 1.00000 O 0
Obm 0.81520 0.85400 0.24350 1.00000 O 0
Oco 0.01410 0.28920 0.28300 1.00000 O 0
Ocm 0.01150 0.68660 0.21180 1.00000 O 0
Odo 0.19760 0.10650 0.38160 1.00000 O 0
Odm 0.19060 0.86570 0.43070 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
;
2023-05-18T11:36:29+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 0019664
2 AMCSD 0000759
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 0019664 "Anorthite"
2 mineral AMCSD 0000759 "Labradorite"
_database_code_amcsd 0019664
