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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/58/9005843.cif $
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#
# 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_9005843
loop_
_publ_author_name
'Ghose, S.'
'Kersten, M.'
'Langer, K.'
'Rossi, G.'
'Ungaretti, L.'
_publ_section_title
;
 Crystal field spectra and Jahn Teller effect of Mn3+
 in clinopyroxene and clinoamphiboles from India
 Note: variety blanfordite
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              291
_journal_page_last               305
_journal_paper_doi               10.1007/BF00308346
_journal_volume                  13
_journal_year                    1986
_chemical_formula_sum
'Al0.03 Ca0.34 Fe0.52 Mg0.36 Mn0.09 Na0.66 O6 Si1.99 Ti0.01'
_chemical_name_mineral           Aegirine-augite
_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                 106.903
_cell_angle_gamma                90
_cell_length_a                   9.6787
_cell_length_b                   8.8394
_cell_length_c                   5.2755
_cell_volume                     431.841
_exptl_crystal_density_diffrn    3.456
_cod_original_formula_sum
'(Ca.34 Na.66) Al.03 Ti.01 Fe.52 Mn.09 Mg.36 Si1.99 O6'
_cod_database_code               9005843
loop_
_symmetry_equiv_pos_as_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
CaM2 0.00000 0.30020 0.25000 0.34000 0.01077
NaM2 0.00000 0.30020 0.25000 0.66000 0.01077
AlM1 0.00000 0.90098 0.25000 0.02000 0.00570
TiM1 0.00000 0.90098 0.25000 0.01000 0.00570
FeM1 0.00000 0.90098 0.25000 0.52000 0.00570
MnM1 0.00000 0.90098 0.25000 0.09000 0.00570
MgM1 0.00000 0.90098 0.25000 0.36000 0.00570
Al 0.28911 0.09109 0.23338 0.00500 0.00443
Si 0.28911 0.09109 0.23338 0.99500 0.00443
O1 0.11465 0.08185 0.13927 1.00000 0.00747
O2 0.35967 0.25376 0.30926 1.00000 0.00874
O3 0.35132 0.01229 0.00546 1.00000 0.00747