#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/13/9001313.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_9001313
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;Structures of low gallium albite (NaGaSi3O8) and intermediate germanium
 albite (NaAlGe3O8): Tetrahedral-site ordering in sodium feldspar Sample:
 synthetic NaGaSi3O8
;
_journal_name_full               'American Mineralogist'
_journal_page_first              92
_journal_page_last               99
_journal_volume                  76
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ga1.001 Na O8 Si2.999'
_chemical_name_mineral           Albite
_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                94.39
_cell_angle_beta                 116.52
_cell_angle_gamma                87.38
_cell_formula_units_Z            4
_cell_length_a                   8.161
_cell_length_b                   12.851
_cell_length_c                   7.191
_cell_volume                     672.780
_database_code_amcsd             0001343
_exptl_crystal_density_diffrn    3.011
_cod_original_formula_sum        '(Ga1.001 Si2.999) Na O8'
_cod_database_code               9001313
_amcsd_formula_title             NaGaSi3O8
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
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
Ga1o 0.00922 0.16994 0.20489 0.93500 Ga 0
Si1o 0.00922 0.16994 0.20489 0.06500 Si 0
Si1m 0.00130 0.81970 0.24140 0.98400 Si 0
Ga1m 0.00130 0.81970 0.24140 0.01600 Ga 0
Si2o 0.69290 0.10980 0.31180 0.97500 Si 0
Ga2o 0.69290 0.10980 0.31180 0.02500 Ga 0
Si2m 0.67820 0.88260 0.36180 0.97500 Si 0
Ga2m 0.67820 0.88260 0.36180 0.02500 Ga 0
Na 0.26890 0.98770 0.14840 1.00000 Na 0
OA1 0.00920 0.12800 0.95810 1.00000 O 0
OA2 0.59210 0.99800 0.28090 1.00000 O 0
OBo 0.80820 0.10490 0.18100 1.00000 O 0
OBm 0.81740 0.84540 0.26480 1.00000 O 0
OCo 0.00420 0.30720 0.27110 1.00000 O 0
OCm 0.02800 0.69400 0.22880 1.00000 O 0
ODo 0.21530 0.10730 0.38780 1.00000 O 0
ODm 0.17790 0.86780 0.44230 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
;
2023-05-23T09:19:03+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 0001343
