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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/9/01/03/9010327.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_9010327
loop_
_publ_author_name
'Nestola, F.'
'Tribaudino, M.'
'Ballaran, T. B.'
'Liebske, C.'
'Bruno, M.'
_publ_section_title
;
 The crystal structures of pyroxenes along the jadeite - hedenbergite and
 jadeite - aegirine joins
 Sample: Jd53Hd47
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1492
_journal_page_last               1501
_journal_paper_doi               10.2138/am.2007.2540
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.52 Ca0.47 Fe0.51 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                 106.725
_cell_angle_gamma                90
_cell_length_a                   9.6031
_cell_length_b                   8.7735
_cell_length_c                   5.2656
_cell_formula_units_Z            4
_cell_volume                     424.874
_database_code_amcsd             0004449
_exptl_crystal_density_diffrn    3.528
_cod_original_formula_sum        '(Na.53 Ca.47) Fe.51 Al.52 Si2 O6'
_cod_database_code               9010327
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 0.30094 0.25000 0.53000 0.01240
CaM2 0.00000 0.30094 0.25000 0.47000 0.01240
FeM2* 0.00000 0.25700 0.25000 0.03000 0.00700
AlM1 0.00000 0.90504 0.25000 0.52000 0.00740
Fe2+M1 0.00000 0.90504 0.25000 0.48000 0.00740
SiT 0.28845 0.09209 0.22982 1.00000 0.00660
O1 0.11260 0.08080 0.13660 1.00000 0.01430
O2 0.36000 0.25540 0.30790 1.00000 0.01310
O3 0.35180 0.01330 0.00130 1.00000 0.00980
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004449
