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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016268.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_9016268
loop_
_publ_author_name
'Ertl, A.'
'Kolitsch, U.'
'Dyar, M. D.'
'Hughes, J. M.'
'Rossman, G. R.'
'Pieczka, A.'
'Henry, D. J.'
'Pezzotta, F.'
'Prowatke, S.'
'Lengauer, C. L.'
'Korner, W.'
'Brandstatter, F.'
'Francis, C. A.'
'Prem, M.'
'Tillmanns, E.'
_publ_section_title
;
 Limitations of Fe2+ and Mn2+ site occupancy in tourmaline:
 Evidence from Fe2+ - and Mn2+ -rich tourmaline
 Note: sample mnelb3h, heated in air at 750 C for 30 h
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1402
_journal_page_last               1416
_journal_paper_doi               10.2138/am.2012.4028
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Elba, Italy'
_chemical_formula_sum
'Al7.728 B3 F0.14 H6 Mn1.272 Na0.674 O30.86 Si6'
_chemical_name_mineral           Fluor-tsilaisite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   15.852
_cell_length_b                   15.852
_cell_length_c                   7.1480
_cell_formula_units_Z            3
_cell_volume                     1555.548
_database_code_amcsd             0019254
_exptl_crystal_density_diffrn    3.194
_cod_original_cell_volume        1555.547
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.674 (Al7.728 Mn1.272) Si6 B3 F.14 O30.86 H6'
_cod_database_code               9016268
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
NaX 0.00000 0.00000 0.77500 0.67400 0.02370
AlY 0.87639 0.93819 0.36624 0.70600 0.00820
MnY 0.87639 0.93819 0.36624 0.29400 0.00820
AlZ 0.70324 0.74109 0.39232 0.93500 0.00685
MnZ 0.70324 0.74109 0.39232 0.06500 0.00685
SiT 0.80860 0.81006 0.99750 1.00000 0.00519
B 0.89009 0.78019 0.54634 1.00000 0.00656
F1 0.00000 0.00000 0.23630 0.14000 0.01500
O1 0.00000 0.00000 0.23630 0.86000 0.01500
O2 0.93913 0.87826 0.51095 1.00000 0.01150
O3 0.74050 0.87025 0.48491 1.00000 0.01167
O4 0.90523 0.81046 0.92215 1.00000 0.00977
O5 0.81440 0.90720 0.90727 1.00000 0.01069
O6 0.80696 0.81508 0.22339 1.00000 0.00814
O7 0.71347 0.71388 0.92205 1.00000 0.00740
O8 0.79026 0.72920 0.56059 1.00000 0.00797
H3 0.75100 0.87570 0.62200 1.00000 0.08500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019254
