#------------------------------------------------------------------------------
#$Date: 2023-05-23 10:35:25 +0200 (Tue 23 de May de 2023) $
#$Revision: 283960 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/55/9005559.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_9005559
loop_
_publ_author_name
'Bindi, L.'
'Safonov, O. G.'
'Litvin, Y. A.'
'Perchuk, L. L.'
'Menchetti, S.'
_publ_section_title
;
 Ultrahigh potassium content in the clinopyroxene structure:
 an X-ray single-crystal study
 Sample: K1
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              929
_journal_page_last               934
_journal_paper_doi               10.1127/0935-1221/2002/0014-0929
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Al0.301 Ca0.752 K0.23 Mg0.749 O6 Si1.968'
_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                 105.69
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.803
_cell_length_b                   8.985
_cell_length_c                   5.263
_cell_volume                     446.292
_database_code_amcsd             0006947
_exptl_crystal_density_diffrn    3.226
_cod_original_formula_sum        'Ca.752 Mg.749 K.23 Al.301 Si1.968 O6'
_cod_database_code               9005559
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
CaM2 0.01104 0.01171 0.00718 0.00000 -0.00387 0.00000
MgM2 0.01104 0.01171 0.00718 0.00000 -0.00387 0.00000
KM2 0.01104 0.01171 0.00718 0.00000 -0.00387 0.00000
MgM1 0.00680 0.00770 0.00641 0.00000 0.00079 0.00000
AlM1 0.00680 0.00770 0.00641 0.00000 0.00079 0.00000
SiT 0.00610 0.00727 0.00562 -0.00126 0.00159 0.00027
AlT 0.00610 0.00727 0.00562 -0.00126 0.00159 0.00027
O1 0.00702 0.01338 0.00987 0.00083 0.00201 0.00081
O2 0.01492 0.00917 0.01316 -0.00844 0.00412 -0.00031
O3 0.00882 0.01357 0.00762 -0.00009 0.00253 -0.00566
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
CaM2 0.00000 0.29894 0.25000 0.75200 0.01121 Ca 0
MgM2 0.00000 0.29894 0.25000 0.01800 0.01121 Mg 0
KM2 0.00000 0.29894 0.25000 0.23000 0.01121 K 0
MgM1 0.00000 0.90387 0.25000 0.73100 0.00717 Mg 0
AlM1 0.00000 0.90387 0.25000 0.26900 0.00717 Al 0
SiT 0.28892 0.09163 0.23494 0.98400 0.00633 Si 0
AlT 0.28892 0.09163 0.23494 0.01600 0.00633 Al 0
O1 0.11496 0.08716 0.15053 1.00000 0.01014 O 0
O2 0.36175 0.24918 0.32099 1.00000 0.01235 O 0
O3 0.32847 0.02757 0.97953 1.00000 0.00994 O 0
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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:19:20+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006947
