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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/9/01/62/9016216.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_9016216
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 mnelb3
;
_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
'Al7.767 B3 F0.57 H6 Mn1.233 Na0.666 O30.43 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                   15.951
_cell_length_b                   15.951
_cell_length_c                   7.1380
_cell_formula_units_Z            3
_cell_volume                     1572.834
_database_code_amcsd             0019253
_exptl_crystal_density_diffrn    3.159
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.666 Al7.767 Mn1.233 Si6 B3 F.57 O30.43 H6'
_cod_database_code               9016216
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 0.77140 0.66600 0.02390
AlY 0.87608 0.93804 0.37180 0.58900 0.00935
MnY 0.87608 0.93804 0.37180 0.41100 0.00935
AlZ 0.70199 0.73879 0.38810 1.00000 0.00538
SiT 0.80813 0.81005 0.99836 1.00000 0.00493
B 0.89002 0.78004 0.54430 1.00000 0.00650
F1 0.00000 0.00000 0.21930 0.57000 0.04470
O1 0.00000 0.00000 0.21930 0.43000 0.04470
O2 0.93850 0.87701 0.51363 1.00000 0.01800
O3 0.73198 0.86599 0.48923 1.00000 0.01179
O4 0.90643 0.81286 0.92846 1.00000 0.00911
O5 0.81260 0.90630 0.90659 1.00000 0.00951
O6 0.80269 0.81281 0.22330 1.00000 0.00814
O7 0.71441 0.71398 0.91919 1.00000 0.00719
O8 0.79000 0.72921 0.55792 1.00000 0.00849
H3 0.73700 0.86870 0.60900 1.00000 0.02900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019253
