#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001740.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_9001740
loop_
_publ_author_name
'Harlow, G. E.'
_publ_section_title
;
 Structure refinement of a natural K-rich diopside: The effect of K on the
 average structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              632
_journal_page_last               638
_journal_volume                  81
_journal_year                    1996
_chemical_formula_sum
'Al0.029 Ca0.798 Cr0.071 Fe0.059 K0.073 Mg0.955 Na0.023 O6 Si1.992'
_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                 106.056
_cell_angle_gamma                90
_cell_length_a                   9.7476
_cell_length_b                   8.9478
_cell_length_c                   5.2622
_cell_formula_units_Z            4
_cell_volume                     441.063
_database_code_amcsd             0001796
_exptl_crystal_density_diffrn    3.287
_cod_original_formula_sum
'Mg.955 Fe.059 Al.029 Cr.071 Ca.798 K.073 Na.023 Si1.992 O6'
_cod_database_code               9001740
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
Mg1 0.00000 0.90690 0.25000 0.88500 ?
Fe1 0.00000 0.90690 0.25000 0.02300 ?
Al1 0.00000 0.90690 0.25000 0.02100 ?
Cr1 0.00000 0.90690 0.25000 0.07100 ?
Ca2 0.00000 0.30080 0.25000 0.79800 ?
K2 0.00000 0.30080 0.25000 0.07300 ?
Na2 0.00000 0.30080 0.25000 0.02300 ?
Mg2* 0.00000 0.26400 0.25000 0.07000 0.04939
Fe2* 0.00000 0.26400 0.25000 0.03600 0.04939
Si 0.28726 0.09254 0.23000 0.99600 ?
Al 0.28726 0.09254 0.23000 0.00400 ?
O1 0.11540 0.08610 0.14150 1.00000 ?
O2 0.36210 0.24980 0.31930 1.00000 ?
O3 0.35020 0.01820 0.99510 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001796
