#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/03/9010381.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_9010381
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: P = 9.17 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                 106.794
_cell_angle_gamma                90
_cell_length_a                   9.2185
_cell_length_b                   8.3871
_cell_length_c                   5.1099
_cell_formula_units_Z            4
_cell_volume                     378.229
_database_code_amcsd             0004513
_diffrn_ambient_pressure         9.17e+06
_exptl_crystal_density_diffrn    3.550
_cod_original_formula_sum        'Na Al Si2 O6'
_cod_database_code               9010381
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
NaM2 0.00000 0.30440 0.25000 0.01343
AlM1 0.00000 0.90780 0.25000 0.00684
Si 0.29130 0.09570 0.22970 0.00697
O1 0.10870 0.07990 0.13060 0.00760
O2 0.36090 0.26770 0.30400 0.01203
O3 0.35730 0.01450 -0.00050 0.00988
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004513
