#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/50/9005004.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_9005004
loop_
_publ_author_name
'Dal Negro, A.'
'Manoli, S.'
'Secco, L.'
'Piccirillo, E. M.'
_publ_section_title
;
 Megacrystic clinopyroxenes from Victoria (Australia):
 Crystal chemical comparisons of pyroxenes from high and low pressure regimes
 Sample: Me-9
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              105
_journal_page_last               121
_journal_paper_doi               10.1127/ejm/01/1/0105
_journal_volume                  1
_journal_year                    1989
_chemical_compound_source        'Victoria, Australia'
_chemical_formula_sum
'Al0.32 Ca0.688 Cr0.002 Fe0.258 Mg0.656 Mn0.003 Na0.187 O6 Si1.846 Ti0.04'
_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                 106.38
_cell_angle_gamma                90
_cell_length_a                   9.706
_cell_length_b                   8.861
_cell_length_c                   5.275
_cell_formula_units_Z            4
_cell_volume                     435.262
_database_code_amcsd             0006349
_exptl_crystal_density_diffrn    3.371
_cod_original_formula_sum
'Ca.688 Na.187 Fe.258 Mg.656 Mn.003 Al.32 Ti.04 Cr.002 Si1.846 O6'
_cod_database_code               9005004
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
CaM2 0.00000 0.29980 0.25000 0.68800 0.01469
NaM2 0.00000 0.29980 0.25000 0.18700 0.01469
FeM2 0.00000 0.29980 0.25000 0.11500 0.01469
MgM2 0.00000 0.29980 0.25000 0.00700 0.01469
MnM2 0.00000 0.29980 0.25000 0.00300 0.01469
AlM1 0.00000 0.90590 0.25000 0.16600 0.00861
FeM1 0.00000 0.90590 0.25000 0.14300 0.00861
MgM1 0.00000 0.90590 0.25000 0.64900 0.00861
TiM1 0.00000 0.90590 0.25000 0.04000 0.00861
CrM1 0.00000 0.90590 0.25000 0.00200 0.00861
SiT 0.28810 0.09270 0.23050 0.92300 0.00925
AlT 0.28810 0.09270 0.23050 0.07700 0.00925
O1 0.11430 0.08540 0.13910 1.00000 0.01216
O2 0.36200 0.25300 0.31850 1.00000 0.01456
O3 0.35170 0.01720 -0.00230 1.00000 0.01229
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006349
