#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000708.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_9000708
loop_
_publ_author_name
'Winter, J. K.'
'Okamura, F. P.'
'Ghose, S.'
_publ_section_title
;
 A high-temperature structural study of high albite, monalbite, and the
 analbite - monalbite phase transition
 T = 1060 deg C, sample = monalbite
 Note: this sample of feldspar is from Tiburon, Marin County, California, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              409
_journal_page_last               423
_journal_volume                  64
_journal_year                    1979
_chemical_formula_sum            'Al Na O8 Si3'
_chemical_name_mineral           Albite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.01
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.297
_cell_length_b                   12.994
_cell_length_c                   7.144
_cell_volume                     692.195
_diffrn_ambient_temperature      1333.15
_exptl_crystal_density_diffrn    2.516
_cod_original_formula_sum        'Na (Si3 Al) O8'
_cod_database_code               9000708
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
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.16366 0.23523 0.16435 0.00000 0.01868 0.00000
Si1 0.06169 0.03593 0.03091 -0.00393 0.01479 -0.00085
Al1 0.06169 0.03593 0.03091 -0.00393 0.01479 -0.00085
Si2 0.05465 0.02908 0.04072 -0.00344 0.01285 -0.00127
Al2 0.05465 0.02908 0.04072 -0.00344 0.01285 -0.00127
Oa1 0.08591 0.06501 0.04553 0.00000 0.04366 0.00000
Oa2 0.07915 0.03250 0.06578 0.00000 0.02231 0.00000
Ob 0.06620 0.08383 0.08834 -0.03092 0.04220 0.00634
Oc 0.10197 0.04191 0.07267 -0.00834 0.02644 -0.00507
Od 0.07211 0.07271 0.04824 0.00884 0.00679 0.00972
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
Na 0.27750 0.00000 0.13850 1.00000 Na 0
Si1 0.00840 0.17870 0.22360 0.75000 Si 0
Al1 0.00840 0.17870 0.22360 0.25000 Al 0
Si2 0.69750 0.11660 0.34210 0.75000 Si 0
Al2 0.69750 0.11660 0.34210 0.25000 Al 0
Oa1 0.00000 0.14110 0.00000 1.00000 O 0
Oa2 0.61260 0.00000 0.28520 1.00000 O 0
Ob 0.82270 0.13660 0.22460 1.00000 O 0
Oc 0.02940 0.30490 0.25370 1.00000 O 0
Od 0.18730 0.12330 0.40440 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
;
2023-05-18T08:39:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;