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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/03/9010373.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_9010373
loop_
_publ_author_name
'McCarthy, A. C.'
'Downs, R. T.'
'Thompson, R. M.'
_publ_section_title
;
 Compressibility trends of the clinopyroxenes, and in-situ high-pressure
 single-crystal X-ray diffraction study of jadeite
 Sample: Room Conditions, P = 0.0001 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              198
_journal_page_last               209
_journal_paper_doi               10.2138/am.2008.2521
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        'Clear Creek, San Benito County, California'
_chemical_formula_sum            'Al Na O6 Si2'
_chemical_name_mineral           Jadeite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.578
_cell_angle_gamma                90
_cell_length_a                   9.4242
_cell_length_b                   8.5657
_cell_length_c                   5.2242
_cell_formula_units_Z            4
_cell_volume                     402.031
_database_code_amcsd             0004505
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    3.340
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9010373
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
NaM2 0.01766 0.01557 0.01370 0.00000 0.00077 0.00000
AlM1 0.00806 0.01204 0.00800 0.00000 0.00206 0.00000
Si 0.00773 0.01189 0.00804 -0.00027 0.00213 -0.00011
O1 0.00846 0.01386 0.00870 -0.00023 0.00211 0.00030
O2 0.01161 0.01390 0.01167 -0.00144 0.00372 -0.00067
O3 0.01018 0.01543 0.00979 0.00012 0.00281 -0.00136
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
NaM2 0.00000 0.30060 0.25000 0.01653
AlM1 0.00000 0.90601 0.25000 0.00945
Si 0.29063 0.09334 0.22786 0.00928
O1 0.10930 0.07590 0.12800 0.01044
O2 0.36110 0.26340 0.29290 0.01235
O3 0.35370 0.00710 0.00570 0.01184
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004505
