#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/56/9005679.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_9005679
loop_
_publ_author_name
'Nazzareni, S.'
'Molin, G.'
'Skogby, H.'
'Dal Negro, A.'
_publ_section_title
;
 Crystal chemistry of Ti3+-Ti4+-bearing synthetic diopsides
 Sample: Di81a
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              443
_journal_page_last               449
_journal_paper_doi               10.1127/0935-1221/2004/0016-0443
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum
'B0.028 Ca0.872 Mg0.906 Na0.118 O6 Si1.94 Ti0.138'
_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                 106.10
_cell_angle_gamma                90
_cell_length_a                   9.747
_cell_length_b                   8.922
_cell_length_c                   5.278
_cell_formula_units_Z            4
_cell_volume                     440.987
_database_code_amcsd             0007070
_exptl_crystal_density_diffrn    3.270
_cod_original_formula_sum        'Ca.872 Na.118 Mg.906 Ti.138 Si1.94 B.028 O6'
_cod_database_code               9005679
loop_
_space_group_symop_operation_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
Ca2 0.00000 0.30170 0.25000 0.87200 0.01080
Na2 0.00000 0.30170 0.25000 0.11800 0.01080
Mg1 0.00000 0.90647 0.25000 0.90600 0.00690
Ti3+1 0.00000 0.90647 0.25000 0.07800 0.00690
Ti4+1 0.00000 0.90647 0.25000 0.02200 0.00690
Si 0.28686 0.09291 0.23000 0.97000 0.00600
Ti4+ 0.28686 0.09291 0.23000 0.01900 0.00600
B 0.28686 0.09291 0.23000 0.01400 0.00600
O1 0.11546 0.08630 0.14200 1.00000 0.00720
O2 0.36119 0.25050 0.31680 1.00000 0.00960
O3 0.35071 0.01680 0.99740 1.00000 0.00900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007070
