#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005278.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_9005278
loop_
_publ_author_name
'Tribaudino, M.'
_publ_section_title
;
 High-temperature crystal chemistry of C2/c clinopyroxenes along
 the join CaMgSi2O6-CaAl2SiO6
 Sample: Di70CaTs30 at 500 C
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              273
_journal_page_last               279
_journal_volume                  8
_journal_year                    1996
_chemical_formula_sum            'Al0.6 Ca Mg0.7 O6 Si1.7'
_chemical_name_mineral           Diopside
_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                 106.29
_cell_angle_gamma                90
_cell_length_a                   9.717
_cell_length_b                   8.886
_cell_length_c                   5.288
_cell_volume                     438.263
_exptl_crystal_density_diffrn    3.289
_cod_original_formula_sum        'Ca Mg.7 Al.6 Si1.7 O6'
_cod_database_code               9005278
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_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
CaM2 0.02690 0.01550 0.01520 0.00000 -0.00030 0.00000
MgM1 0.01280 0.01320 0.01060 0.00000 0.00210 0.00000
AlM1 0.01280 0.01320 0.01060 0.00000 0.00210 0.00000
AlT 0.00850 0.01040 0.00930 -0.00030 0.00220 -0.00090
SiT 0.00850 0.01040 0.00930 -0.00030 0.00220 -0.00090
O1 0.00920 0.02190 0.01660 0.00090 0.00360 -0.00160
O2 0.02470 0.01630 0.01980 -0.00430 0.00480 -0.00160
O3 0.01220 0.02070 0.01470 -0.00020 0.00360 -0.00580
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 0.30270 0.25000 1.00000 0.02052
MgM1 0.00000 0.90740 0.25000 0.70000 0.01241
AlM1 0.00000 0.90740 0.25000 0.30000 0.01241
AlT 0.28700 0.09350 0.22560 0.15000 0.00950
SiT 0.28700 0.09350 0.22560 0.85000 0.00950
O1 0.11260 0.08540 0.13610 1.00000 0.01596
O2 0.36190 0.25360 0.31590 1.00000 0.02052
O3 0.35150 0.01690 -0.00630 1.00000 0.01596