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#$Date: 2024-08-07 15:35:23 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001031.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_9001031
loop_
_publ_author_name
'FitzGerald, J. D.'
'Parise, J. B.'
'Mackinnon, I. D. R.'
_publ_section_title
;
 Average structure of an An48 plagioclase from the Hogarth Ranges
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1399
_journal_page_last               1408
_journal_volume                  71
_journal_year                    1986
_chemical_compound_source
'Hogarth Ranges, northern New South Wales, Australia'
_chemical_formula_sum            'Al0.735 Ca0.24 Na0.26 O4 Si1.265'
_chemical_name_mineral           Albite
_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                93.44
_cell_angle_beta                 116.21
_cell_angle_gamma                90.23
_cell_formula_units_Z            8
_cell_length_a                   8.179
_cell_length_b                   12.880
_cell_length_c                   7.112
_cell_volume                     670.583
_database_code_amcsd             0019661
_diffrn_radiation_probe          x-ray
_exptl_crystal_density_diffrn    2.673
_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.24 Na.26 (Al.735 Si1.265) O4'
_cod_database_code               9001031
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
CaM* 0.26775 -0.01756 0.16714 0.15000 Ca 0
NaM* 0.26775 -0.01756 0.16714 0.29000 Na 0
CaM** 0.27167 0.02751 0.10131 0.33000 Ca 0
NaM** 0.27167 0.02751 0.10131 0.23000 Na 0
AlT1o 0.00676 0.16413 0.21481 0.51000 Al 0
SiT1o 0.00676 0.16413 0.21481 0.49000 Si 0
AlT1m 0.00323 0.81648 0.23087 0.32000 Al 0
SiT1m 0.00323 0.81648 0.23087 0.68000 Si 0
AlT2o 0.68625 0.10900 0.31833 0.32000 Al 0
SiT2o 0.68625 0.10900 0.31833 0.68000 Si 0
AlT2m 0.68191 0.87882 0.35629 0.32000 Al 0
SiT2m 0.68191 0.87882 0.35629 0.68000 Si 0
OA1 0.00424 0.13009 0.98124 1.00000 O 0
OA2 0.58250 0.99185 0.27843 1.00000 O 0
OBo 0.81416 0.10547 0.19152 1.00000 O 0
OBm 0.81622 0.85266 0.24473 1.00000 O 0
OCo 0.01478 0.29124 0.27976 1.00000 O 0
OCm 0.01469 0.68743 0.21517 1.00000 O 0
ODo 0.19740 0.10866 0.38381 1.00000 O 0
ODm 0.18965 0.86665 0.42927 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
;
2023-05-23T09:16:23+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:54+03:00
;Changed the following '_atom_site_aniso_label' values:
'CaM'' -> 'CaM*'
'NaM'' -> 'NaM*'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
_cod_related_entry_description
1 AMCSD 0001053 .
2 AMCSD 0019661 .
3 Wikidata Q249452 andesine
4 Wikidata Q182264 albite
#BEGIN Loops that were not found in dictionaries:
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 0001053 Andesine
2 mineral AMCSD 0019661 Albite
#END Loops that were not found in dictionaries
