#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/04/9010474.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_9010474
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 = 3.87 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           Hedenbergite
_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                 105.391
_cell_angle_gamma                90
_cell_length_a                   9.6410
_cell_length_b                   8.7920
_cell_length_c                   5.2122
_cell_formula_units_Z            4
_cell_volume                     425.961
_database_code_amcsd             0004606
_diffrn_ambient_pressure         3.87e+06
_exptl_crystal_density_diffrn    3.697
_cod_original_formula_sum        '(Na.24 Ca.76) (Al.24 Fe.76) Si2 O6'
_cod_database_code               9010474
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 0.30190 0.25000 0.24000 0.01200
CaM2 0.00000 0.30190 0.25000 0.76000 0.01200
AlM1 0.00000 0.90560 0.25000 0.24000 0.00610
Fe2+M1 0.00000 0.90560 0.25000 0.76000 0.00610
SiT 0.28850 0.09270 0.23170 1.00000 0.01000
O1 0.11670 0.08600 0.14820 1.00000 0.01400
O2 0.36020 0.25390 0.32000 1.00000 0.01900
O3 0.35400 0.02000 0.99460 1.00000 0.00800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004606
