#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/03/9010324.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_9010324
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: Jd74Ae26
;
_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            'Al0.74 Fe0.26 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                 107.570
_cell_angle_gamma                90
_cell_length_a                   9.4781
_cell_length_b                   8.6180
_cell_length_c                   5.2449
_cell_formula_units_Z            4
_cell_volume                     408.429
_database_code_amcsd             0004446
_exptl_crystal_density_diffrn    3.409
_cod_original_formula_sum        'Na (Al.74 Fe.26) Si2 O6'
_cod_database_code               9010324
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaM2 0.01430 0.00760 0.00940 0.00000 -0.00080 0.00000
AlM1 0.00500 0.00470 0.00500 0.00000 0.00120 0.00000
Fe3+M1 0.00500 0.00470 0.00500 0.00000 0.00120 0.00000
SiT 0.00420 0.00460 0.00450 -0.00024 0.00125 -0.00023
O1 0.00460 0.00690 0.00700 0.00010 0.00140 -0.00010
O2 0.00940 0.00520 0.00850 -0.00190 0.00270 -0.00070
O3 0.00620 0.00850 0.00570 0.00010 0.00190 -0.00210
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 0.30029 0.25000 1.00000 0.01140
AlM1 0.00000 0.90369 0.25000 0.74000 0.00494
Fe3+M1 0.00000 0.90369 0.25000 0.26000 0.00494
SiT 0.29055 0.09232 0.22978 1.00000 0.00443
O1 0.11032 0.07663 0.13030 1.00000 0.00630
O2 0.36029 0.26139 0.29520 1.00000 0.00780
O3 0.35324 0.00755 0.00750 1.00000 0.00680
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004446
