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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014464.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_9014464
loop_
_publ_author_name
'Bosi, F.'
'Skogby, H.'
'Agrosì G'
'Scandale, E.'
_publ_section_title
;
 Tsilaisite, NaMn3Al6(Si6O18)(BO3)3(OH)3OH, a new mineral species of the tourmaline
 supergroup from Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy
 Note: this dataset represents the split atom model
;
_journal_name_full               'American Mineralogist'
_journal_page_first              989
_journal_page_last               994
_journal_paper_doi               10.2138/am.2012.4019
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source
'Grotta d'Oggi, San Pietro in Campo, island of Elba, Italy'
_chemical_formula_sum            'Al6 B3 H3 Li1.152 Mn1.848 Na0.754 O31 Si6'
_chemical_name_mineral           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                   15.9461
_cell_length_b                   15.9461
_cell_length_c                   7.1380
_cell_formula_units_Z            3
_cell_volume                     1571.868
_database_code_amcsd             0018866
_exptl_crystal_density_diffrn    3.133
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.754 (Mn1.848 Li1.152) Al6 B3 Si6 O31 H3'
_cod_database_code               9014464
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 0.22900 0.75400 0.02610
MnY 0.12400 0.06200 0.62407 0.61600 0.01141
LiY 0.12400 0.06200 0.62407 0.38400 0.01141
AlZ 0.29801 0.26127 0.61120 1.01700 0.00598
B 0.10999 0.21998 0.45430 1.00000 0.00700
Si 0.19191 0.18997 0.00000 1.00000 0.00470
O1 0.02090 0.01044 0.77960 0.33330 0.00780
O2 0.07115 0.12293 0.48190 0.50000 0.01010
O3 0.26862 0.13431 0.51000 1.00000 0.01140
H3 0.25600 0.12800 0.40900 1.00000 0.01700
O4 0.09348 0.18696 0.07006 1.00000 0.00820
O5 0.18697 0.09349 0.09176 1.00000 0.00830
O6 0.19727 0.18721 0.77531 1.00000 0.00786
O7 0.28533 0.28581 0.08008 1.00000 0.00617
O8 0.21009 0.27095 0.44150 1.00000 0.00779
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018866
