#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010478.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_9010478
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: Jd53Hd47, P = 6.09 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            'Al0.52 Ca0.47 Fe0.48 Na0.53 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                 106.097
_cell_angle_gamma                90
_cell_length_a                   9.4632
_cell_length_b                   8.6170
_cell_length_c                   5.1857
_cell_formula_units_Z            4
_cell_volume                     406.286
_database_code_amcsd             0004610
_diffrn_ambient_pressure         6.09e+06
_exptl_crystal_density_diffrn    3.662
_cod_original_formula_sum        '(Na.53 Ca.47) (Al.52 Fe.48) Si2 O6'
_cod_database_code               9010478
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 0.30460 0.25000 0.53000 0.01200
CaM2 0.00000 0.30460 0.25000 0.47000 0.01200
AlM1 0.00000 0.90660 0.25000 0.52000 0.00680
Fe2+M1 0.00000 0.90660 0.25000 0.48000 0.00680
SiT 0.28880 0.09280 0.23000 1.00000 0.00740
O1 0.11250 0.08250 0.13660 1.00000 0.01400
O2 0.35880 0.25890 0.31240 1.00000 0.01200
O3 0.35440 0.01880 0.99670 1.00000 0.01100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004610
