#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017836.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_9017836
loop_
_publ_author_name
'Chukanov, N. V.'
'Pekov, I. V.'
'Rastsvetaeva, R. K.'
'Aksenov, S. M.'
'Belakovskiy, D. I.'
'Van, K. V.'
'Schuller, V.'
'Ternes, B.'
_publ_section_title
;
 Osumilite-(Mg): Validation as a mineral species and new data
;
_journal_name_full
'Zapiski Rossiiskogo Mineralogicheskogo Obshchetstva'
_journal_page_first              27
_journal_page_last               36
_journal_volume                  141
_journal_year                    2012
_chemical_compound_source        'Bellerberg, Eifel volcanic area, Germany'
_chemical_formula_sum
'Al4.23 Ca0.01 Fe0.45 K0.72 Mg1.96 Mn0.04 Na0.03 O30 Si10.32'
_chemical_name_mineral           Osumilite-(Mg)
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0959
_cell_length_b                   10.0959
_cell_length_c                   14.3282
_cell_volume                     1264.772
_database_code_amcsd             0020038
_exptl_crystal_density_diffrn    2.595
_cod_data_source_file            inputs/fixed/downloads/20/20426.cif
_cod_data_source_block           20426
_cod_original_formula_sum
'K.72 Na.03 Ca.01 (Mg1.96 Mn.04) Al4.23 Fe.45 Si10.32 O30'
_cod_database_code               9017836
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.00000 0.25000 0.72000
Na 0.00000 0.00000 0.25000 0.03000
Ca 0.00000 0.00000 0.25000 0.01000
Mg 0.33333 0.66667 0.25000 0.98000
Mn 0.33333 0.66667 0.25000 0.02000
Al1 0.50000 0.00000 0.25000 0.85000
Fe3+ 0.50000 0.00000 0.25000 0.15000
Si 0.10590 0.35330 0.10770 0.86000
Al2 0.10590 0.35330 0.10770 0.14000
O1 0.12260 0.40730 0.00000 1.00000
O2 0.21730 0.28500 0.13090 1.00000
O3 0.14070 0.49360 0.17880 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:23+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al'  converted to 'Al1'
duplicated label 'Al' at index 8 converted to 'Al2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020038
