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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005274.cif $
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#
# 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_9005274
loop_
_publ_author_name
'Gnos, E.'
'Armbruster, T.'
'Nyfeler, D.'
_publ_section_title
;
 Kanoite, donpeacorite and tirodite: Mn-Mg-silicates from a
 manganiferous quartzite in the United Arab Emirates
 Sample: pyroxene
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              251
_journal_page_last               261
_journal_volume                  8
_journal_year                    1996
_chemical_compound_source
'manganiferous quartzite in the United Arab Emirates'
_chemical_formula_sum            'Ca0.07 Mg1.131 Mn0.799 O6 Si2'
_chemical_name_mineral           Kanoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.53
_cell_angle_gamma                90
_cell_length_a                   9.725
_cell_length_b                   8.876
_cell_length_c                   5.263
_cell_volume                     430.745
_database_code_amcsd             0006620
_exptl_crystal_density_diffrn    3.490
_cod_original_cell_volume        430.746
_cod_original_formula_sum        'Mg1.131 Mn.799 Ca.07 Si2 O6'
_cod_database_code               9005274
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
_atom_site_U_iso_or_equiv
MgM1 0.25052 0.65430 0.23390 0.97600 0.00470
MnM1 0.25052 0.65430 0.23390 0.02400 0.00470
CaM2 0.25369 0.02375 0.23236 0.07000 0.00930
MnM2 0.25369 0.02375 0.23236 0.77500 0.00930
MgM2 0.25369 0.02375 0.23236 0.15500 0.00930
SiA 0.04156 0.34113 0.27110 1.00000 0.00680
SiB 0.54704 0.83886 0.23890 1.00000 0.00710
O1A 0.86660 0.33715 0.16520 1.00000 0.00870
O1B 0.37200 0.83770 0.13400 1.00000 0.00890
O2A 0.11790 0.50200 0.32320 1.00000 0.01040
O2B 0.62420 0.99380 0.35910 1.00000 0.01220
O3A 0.10390 0.26080 0.57080 1.00000 0.01110
O3B 0.60480 0.71580 0.49000 1.00000 0.01100