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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009522.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_9009522
loop_
_publ_author_name
'Armbruster, T.'
'Gnos, E.'
'Dixon, R.'
'Gutzmer, J.'
'Hejny, C.'
'Dobelin, N.'
'Medenbach, O.'
_publ_section_title
;
 Manganvesuvianite and tweddillite, two new Mn3+-silicate minerals
 from the Kalahari manganese fields, South Africa
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              137
_journal_page_last               150
_journal_paper_doi               10.1180/0026461026610018
_journal_volume                  66
_journal_year                    2002
_chemical_compound_source        'Kalahari manganese fields, South Africa'
_chemical_formula_sum            'Al1.43 Ca Fe0.257 H Mn1.313 O13 Si3 Sr'
_chemical_name_mineral           Tweddillite
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.54
_cell_angle_gamma                90
_cell_length_a                   8.934
_cell_length_b                   5.718
_cell_length_c                   10.325
_cell_formula_units_Z            2
_cell_volume                     479.805
_database_code_amcsd             0014561
_exptl_crystal_density_diffrn    3.779
_cod_original_formula_sum        'Ca Sr Al1.43 Mn1.313 Fe.257 Si3 O13 H'
_cod_database_code               9009522
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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
CaA1 0.76460 0.75000 0.15750 1.00000 0.01165
SrA2 0.59410 0.75000 0.42163 1.00000 0.01305
AlM1 0.00000 0.00000 0.00000 0.43000 0.00811
Mn3+M1 0.00000 0.00000 0.00000 0.48000 0.00811
Fe3+M1 0.00000 0.00000 0.00000 0.09000 0.00811
AlM2 0.00000 0.00000 0.50000 1.00000 0.00836
Mn3+M3 0.29540 0.25000 0.21810 0.83333 0.01140
Fe3+M3 0.29540 0.25000 0.21810 0.16667 0.01140
Si1 0.34170 0.75000 0.04110 1.00000 0.01203
Si2 0.68770 0.25000 0.27870 1.00000 0.01077
Si3 0.18030 0.75000 0.31500 1.00000 0.01089
O1 0.23890 0.99150 0.03860 1.00000 0.01798
O2 0.29840 0.97860 0.34800 1.00000 0.01444
O3 0.79670 0.01600 0.34330 1.00000 0.01482
O4 0.06000 0.25000 0.13120 1.00000 0.01140
O5 0.03690 0.75000 0.14790 1.00000 0.01267
O6 0.06610 0.75000 0.40610 1.00000 0.01267
O7 0.51740 0.75000 0.16910 1.00000 0.01773
O8 0.52770 0.25000 0.31100 1.00000 0.01267
O9 0.63230 0.25000 0.10630 1.00000 0.02280
O10 0.08150 0.25000 0.42930 1.00000 0.01140
H10 0.06000 0.25000 0.33900 1.00000 0.05003
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014561
