#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005276.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_9005276
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 25 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                 106.16
_cell_angle_gamma                90
_cell_length_a                   9.680
_cell_length_b                   8.828
_cell_length_c                   5.268
_cell_volume                     432.390
_exptl_crystal_density_diffrn    3.334
_[local]_cod_chemical_formula_sum_orig 'Ca Mg.7 Al.6 Si1.7 O6'
_cod_database_code               9005276
_amcsd_database_code             AMCSD#0006564
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 0.01200 0.00720 0.00650 0.00000 0.00060 0.00000
MgM1 0.00550 0.00520 0.00430 0.00000 0.00070 0.00000
AlM1 0.00550 0.00520 0.00430 0.00000 0.00070 0.00000
AlT 0.00410 0.00430 0.00410 0.00000 0.00120 -0.00060
SiT 0.00410 0.00430 0.00410 0.00000 0.00120 -0.00060
O1 0.00400 0.01060 0.01080 0.00110 0.00280 0.00110
O2 0.01230 0.00910 0.00920 -0.00070 0.00300 -0.00140
O3 0.00630 0.00920 0.00780 0.00000 0.00190 -0.00390
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 0.30340 0.25000 1.00000 0.00912
MgM1 0.00000 0.90830 0.25000 0.70000 0.00519
AlM1 0.00000 0.90830 0.25000 0.30000 0.00519
AlT 0.28710 0.09390 0.22580 0.15000 0.00418
SiT 0.28710 0.09390 0.22580 0.85000 0.00418
O1 0.11270 0.08570 0.13630 1.00000 0.00836
O2 0.36200 0.25520 0.31810 1.00000 0.01013
O3 0.35240 0.01840 -0.00800 1.00000 0.00785