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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000330.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_9000330
loop_
_publ_author_name
'Cameron, M.'
'Sueno, S.'
'Prewitt, C. T.'
'Papike, J. J.'
_publ_section_title
;High-temperature crystal chemistry of acmite, diopside, hedenbergite,
 jadeite, spodumene, and ureyite T = 800 C pyroxene
;
_journal_name_full               'American Mineralogist'
_journal_page_first              594
_journal_page_last               618
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Fe Na O6 Si2'
_chemical_name_mineral           Aegirine
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.29
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.711
_cell_length_b                   8.876
_cell_length_c                   5.312
_cell_volume                     437.177
_database_code_amcsd             0000339
_diffrn_ambient_temperature      1073.15
_exptl_crystal_density_diffrn    3.510
_cod_original_formula_sum        'Si2 Fe Na O6'
_cod_database_code               9000330
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,-z
8 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
Si 0.01185 0.01740 0.01329 -2.04299 0.00350 -0.63859
Fe1 0.01442 0.01824 0.01557 0.00000 0.00291 0.00000
Na2 0.05714 0.03424 0.03377 0.00000 -0.00343 0.00000
O1 0.01198 0.02558 0.01801 -1.66775 0.00264 2.02980
O2 0.02570 0.02036 0.03139 -0.00884 0.00843 -0.00253
O3 0.01829 0.03233 0.01845 -0.62540 0.00541 -0.00648
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.29020 0.08880 0.23270
Fe1 0.00000 0.89690 0.25000
Na2 0.00000 0.30020 0.25000
O1 0.11460 0.07710 0.13560
O2 0.35880 0.25320 0.29670
O3 0.35070 0.00700 0.00930
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000339
