#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004209.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_9004209
loop_
_publ_author_name
'Raudsepp, M.'
'Hawthorne, F. C.'
'Turnock, A. C.'
_publ_section_title
;
 Evaluation of the Rietveld method for the characterization of fine-grained
 products of the mineral synthesis: the diopside-hedenbergite join
 Sample: D0
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              93
_journal_page_last               109
_journal_volume                  28
_journal_year                    1990
_chemical_formula_sum            'Ca0.89 Mg1.11 O6 Si2'
_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                 105.939
_cell_angle_gamma                90
_cell_length_a                   9.7470
_cell_length_b                   8.9235
_cell_length_c                   5.2524
_cell_volume                     439.276
_exptl_crystal_density_diffrn    3.248
_[local]_cod_chemical_formula_sum_orig 'Mg1.11 Ca.89 Si2 O6'
_cod_database_code               9004209
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
MgM1 0.00000 0.90710 0.25000 1.00000 0.00469
CaM2 0.00000 0.29950 0.25000 0.89000 0.00804
MgM2 0.00000 0.29950 0.25000 0.11000 0.00804
SiT 0.28570 0.09430 0.23120 1.00000 0.00442
O1 0.11440 0.09000 0.14200 1.00000 0.00646
O2 0.36190 0.25160 0.31760 1.00000 0.00823
O3 0.34990 0.01850 0.99740 1.00000 0.00709