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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014583.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_9014583
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 bls2h1, heated in air at 700 C for 10 h
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1402
_journal_page_last               1416
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Blocherleitengraben, Lower Austria'
_chemical_formula_sum            'Al5.466 B3 Ca0.03 Fe3.534 Na0.97 O31 Si6'
_chemical_name_mineral           Fluor-schorl
_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                   15.917
_cell_length_b                   15.917
_cell_length_c                   7.2520
_cell_volume                     1591.149
_database_code_amcsd             0019251
_exptl_crystal_density_diffrn    3.335
_[local]_cod_cif_authors_sg_H-M  'R 3 m'
_[local]_cod_chemical_formula_sum_orig
'(Na.97 Ca.03) (Fe3.534 Al5.466) Si6 B3 O31'
_cod_database_code               9014583
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaX 0.02220 0.02220 0.01760 0.01110 0.00000 0.00000
CaX 0.02220 0.02220 0.01760 0.01110 0.00000 0.00000
FeY 0.01277 0.00741 0.01114 0.00639 -0.00559 -0.00280
AlY 0.01277 0.00741 0.01114 0.00639 -0.00559 -0.00280
AlZ 0.00524 0.00927 0.00681 0.00314 0.00007 0.00207
FeZ 0.00524 0.00927 0.00681 0.00314 0.00007 0.00207
SiT 0.00524 0.00498 0.00645 0.00260 -0.00043 -0.00055
B 0.00600 0.00640 0.00900 0.00320 0.00010 0.00010
O1 0.01060 0.01060 0.00940 0.00530 0.00000 0.00000
O2 0.01010 0.00570 0.01120 0.00284 0.00012 0.00020
O3 0.01460 0.00990 0.00860 0.00730 -0.00030 -0.00014
O4 0.00720 0.01400 0.01010 0.00700 -0.00037 -0.00070
O5 0.01530 0.00750 0.01030 0.00770 0.00150 0.00076
O6 0.00930 0.00910 0.00610 0.00410 -0.00050 -0.00070
O7 0.00700 0.00690 0.00930 0.00170 -0.00120 -0.00100
O8 0.00540 0.00890 0.01290 0.00340 0.00050 0.00240
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 0.21929 0.97000 0.02070
CaX 0.00000 0.00000 0.21929 0.03000 0.02070
FeY 0.12621 0.06311 0.63391 0.72400 0.00985
AlY 0.12621 0.06311 0.63391 0.27600 0.00985
AlZ 0.29753 0.25723 0.60489 0.77300 0.00732
FeZ 0.29753 0.25723 0.60489 0.22700 0.00732
SiT 0.19113 0.19027 0.00136 1.00000 0.00554
B 0.11019 0.22039 0.45330 1.00000 0.00710
O1 0.00000 0.00000 0.76430 1.00000 0.01020
O2 0.06080 0.12160 0.48499 1.00000 0.00948
O3 0.26034 0.13017 0.52235 1.00000 0.01054
O4 0.09408 0.18815 0.07761 1.00000 0.00968
O5 0.18202 0.09101 0.08532 1.00000 0.01018
O6 0.19188 0.18634 0.77885 1.00000 0.00846
O7 0.28586 0.28515 0.07673 1.00000 0.00855
O8 0.20932 0.27020 0.44018 1.00000 0.00910
_journal_paper_doi 10.2138/am.2012.4028