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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/9/01/04/9010473.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_9010473
loop_
_publ_author_name
'Nestola, F.'
'Ballaran, T. B.'
'Liebske, C.'
'Thompson, R.'
'Downs, R. T.'
_publ_section_title
;
 The effect of the hedenbergitic substitution on the compressibility
 of jadeite
 Sample: Jd24Hd76, P = 0 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1005
_journal_page_last               1013
_journal_paper_doi               10.2138/am.2008.2773
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.24 Ca0.76 Fe0.76 Na0.24 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                 105.904
_cell_angle_gamma                90
_cell_length_a                   9.7340
_cell_length_b                   8.9103
_cell_length_c                   5.2682
_cell_formula_units_Z            4
_cell_volume                     439.436
_database_code_amcsd             0004605
_diffrn_ambient_pressure         0
_exptl_crystal_density_diffrn    3.583
_cod_original_formula_sum        '(Na.24 Ca.76) (Al.24 Fe.76) Si2 O6'
_cod_database_code               9010473
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_occupancy
_atom_site_U_iso_or_equiv
NaM2 0.00000 0.30060 0.25000 0.24000 0.00940
CaM2 0.00000 0.30060 0.25000 0.76000 0.00940
AlM1 0.00000 0.90590 0.25000 0.24000 0.00770
Fe2+M1 0.00000 0.90590 0.25000 0.76000 0.00770
SiT 0.28830 0.09200 0.23150 1.00000 0.00770
O1 0.11460 0.08550 0.14540 1.00000 0.01630
O2 0.36100 0.25080 0.31670 1.00000 0.01070
O3 0.34960 0.01580 0.99870 1.00000 0.01080
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004605
