#------------------------------------------------------------------------------
#$Date: 2023-11-22 21:30:31 +0200 (Wed, 22 Nov 2023) $
#$Revision: 287739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000745.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_9000745
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
;
_journal_name_full               'American Mineralogist'
_journal_page_first              81
_journal_page_last               95
_journal_volume                  65
_journal_year                    1980
_chemical_compound_source        'Surtsey, Iceland'
_chemical_formula_sum            'Al0.81 Ca0.325 Na0.16 O4 Si1.19'
_chemical_name_mineral           Labradorite
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_symmetry_space_group_name_Hall  '-C 1'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                93.462
_cell_angle_beta                 116.054
_cell_angle_gamma                90.475
_cell_formula_units_Z            8
_cell_length_a                   8.1736
_cell_length_b                   12.8736
_cell_length_c                   7.1022
_cell_volume                     669.647
_database_code_amcsd             0000758
_diffrn_radiation_probe          neutron
_exptl_crystal_density_diffrn    2.698
_cod_original_sg_symbol_Hall     '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_cod_original_formula_sum        'Ca.325 Na.16 (Si1.19 Al.81) O4'
_cod_database_code               9000745
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 0.26660 0.98700 0.16200 0.32500 Ca 0
Na1 0.26660 0.98700 0.16200 0.16000 Na 0
Ca2 0.27330 0.03090 0.09500 0.32500 Ca 0
Na2 0.27330 0.03090 0.09500 0.16000 Na 0
Si1 0.00620 0.16320 0.21530 0.59500 Si 0
Al1 0.00620 0.16320 0.21530 0.40500 Al 0
Si2 0.00260 0.81630 0.23060 0.59500 Si 0
Al2 0.00260 0.81630 0.23060 0.40500 Al 0
Si3 0.68480 0.10880 0.31770 0.59500 Si 0
Al3 0.68480 0.10880 0.31770 0.40500 Al 0
Si4 0.68060 0.87900 0.35710 0.59500 Si 0
Al4 0.68060 0.87900 0.35170 0.40500 Al 0
Oa1 0.00390 0.12900 0.98080 1.00000 O 0
Oa2 0.57990 0.99120 0.27860 1.00000 O 0
Obo 0.81300 0.10360 0.18920 1.00000 O 0
Obm 0.81580 0.85300 0.24440 1.00000 O 0
Oco 0.01430 0.28950 0.28170 1.00000 O 0
Ocm 0.01220 0.68660 0.21300 1.00000 O 0
Odo 0.19720 0.10740 0.38160 1.00000 O 0
Odm 0.19020 0.86600 0.42930 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
_cod_related_entry_description
1 AMCSD 0000758 .
2 AMCSD 0019663 .
3 Wikidata Q430062 labradorite
4 Wikidata Q244994 anorthite
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 0000758 Labradorite
2 mineral AMCSD 0019663 Anorthite
