#------------------------------------------------------------------------------
#$Date: 2023-03-27 08:00:38 +0100 (Mon, 27 Mar 2023) $
#$Revision: 282074 $
#$URL: svn://www.crystallography.net/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_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_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
K 0.02990 0.02990 0.03520 0.01500 0.00000 0.00000
Na 0.02990 0.02990 0.03520 0.01500 0.00000 0.00000
Ca 0.02990 0.02990 0.03520 0.01500 0.00000 0.00000
Mg 0.00480 0.00480 0.00720 0.00240 0.00000 0.00000
Mn 0.00480 0.00480 0.00720 0.00240 0.00000 0.00000
Al 0.01850 0.00830 0.01160 0.00420 0.00000 0.00000
Fe3+ 0.01850 0.00830 0.01160 0.00420 0.00000 0.00000
Si 0.00820 0.01040 0.00770 0.00500 -0.00010 -0.00140
Al 0.00820 0.01040 0.00770 0.00500 -0.00010 -0.00140
O1 0.02670 0.02090 0.00990 0.01130 0.00000 0.00000
O2 0.02480 0.03170 0.02570 0.02260 0.00050 -0.00190
O3 0.01520 0.01580 0.01330 0.00900 -0.00300 -0.00490
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
Al 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
Al 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_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020038