#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004601.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_9004601
loop_
_publ_author_name
'Herd, C. D. K.'
'Peterson, R. C.'
'Rossman, G. R.'
_publ_section_title
;
 Violet-colored diopside from Southern Baffin Island, Nunavut, Canada
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1193
_journal_page_last               1199
_journal_paper_doi               10.2113/gscanmin.38.5.1193
_journal_volume                  38
_journal_year                    2000
_chemical_compound_source        'Southern Baffin Island, Nunavut, Canada'
_chemical_formula_sum
'Al0.16 Ca0.96 Fe0.05 H0.06 Mg0.86 Na0.04 O6 Si1.9 Ti0.02'
_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                 105.95
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.730
_cell_length_b                   8.873
_cell_length_c                   5.275
_cell_volume                     437.881
_database_code_amcsd             0005694
_exptl_crystal_density_diffrn    3.304
_cod_original_formula_sum
'Mg.86 Al.16 Fe.05 Ti.02 (Ca.96 Na.04) Si1.9 O6 H.06'
_cod_database_code               9004601
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_type_symbol
_atom_site_attached_hydrogens
Mg1 0.00000 0.90800 0.25000 0.86000 Mg 0
Al1 0.00000 0.90800 0.25000 0.06000 Al 0
Fe1 0.00000 0.90800 0.25000 0.05000 Fe 0
Ti1 0.00000 0.90800 0.25000 0.02000 Ti 0
Ca2 0.00000 0.30210 0.25000 0.96000 Ca 0
Na2 0.00000 0.30210 0.25000 0.04000 Na 0
Si 0.28650 0.09339 0.22840 0.95000 Si 0
Al 0.28650 0.09339 0.22840 0.05000 Al 0
O1 0.11480 0.08650 0.14070 0.99000 O 0
O-H1 0.11480 0.08650 0.14070 0.01000 O 1
O2 0.36120 0.25140 0.31780 0.99000 O 0
O-H2 0.36120 0.25140 0.31780 0.01000 O 1
O3 0.35130 0.01770 0.99470 0.99000 O 0
O-H3 0.35130 0.01770 0.99470 0.01000 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:19+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:38+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005694
