#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014616.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_9014616
loop_
_publ_author_name
'Foit, F. F.'
_publ_section_title
;
 Crystal chemistry of alkali-deficient schorl and tourmaline structural
 relationships
;
_journal_name_full               'American Mineralogist'
_journal_page_first              422
_journal_page_last               431
_journal_volume                  74
_journal_year                    1989
_chemical_compound_source
'Jack Creek deposit, near Basin, Montana, USA'
_chemical_formula_sum
'Al7.029 B3 F0.14 Fe1.761 H3.38 Mg0.33 Na0.55 O30.86 Si5.862 Ti0.018'
_chemical_name_mineral           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                   15.963
_cell_length_b                   15.963
_cell_length_c                   7.148
_cell_volume                     1577.409
_database_code_amcsd             0001229
_exptl_crystal_density_diffrn    3.178
_cod_original_cell_volume        1577.408
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.55 Fe1.761 Al7.029 Mg.33 Ti.018 Si5.862 B3 O30.86 F.14 H3.38'
_cod_database_code               9014616
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 0.02680 0.02680 0.02070 0.01340 0.00000 0.00000
FeY 0.00730 0.00440 0.01250 0.00365 -0.00390 -0.00195
AlY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180
MgY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180
TiY 0.02400 0.02370 0.00830 0.01200 0.00360 0.00180
AlZ 0.00490 0.00560 0.00470 0.00260 -0.00020 0.00070
SiT 0.00550 0.00560 0.00600 0.00260 -0.00020 -0.00060
AlT 0.00550 0.00560 0.00600 0.00260 -0.00020 -0.00060
B 0.00720 0.00930 0.00850 0.00465 0.00000 0.00000
O1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000
O-H1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000
F1 0.03390 0.03390 0.01070 0.01695 0.00000 0.00000
O2 0.02170 0.00860 0.01010 0.00430 0.00035 0.00070
O3 0.02220 0.11990 0.00740 0.01110 0.00070 0.00035
O4 0.00810 0.01590 0.01040 0.00795 -0.00030 -0.00060
O5 0.01530 0.00870 0.01050 0.00765 0.00100 0.00050
O6 0.01060 0.01050 0.00530 0.00490 -0.00020 -0.00060
O7 0.00790 0.00720 0.00810 0.00220 0.00030 -0.00110
O8 0.00680 0.01160 0.01070 0.00480 0.00080 0.00200
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 0.22150 0.55000 ?
FeY 0.12292 0.06146 0.62970 0.58700 ?
AlY 0.12292 0.06146 0.62970 0.29700 ?
MgY 0.12292 0.06146 0.62970 0.11000 ?
TiY 0.12292 0.06146 0.62970 0.00600 ?
AlZ 0.29800 0.26134 0.60940 1.00000 ?
SiT 0.19180 0.18981 0.00000 0.97700 ?
AlT 0.19180 0.18981 0.00000 0.02300 ?
B 0.11010 0.22020 0.45350 1.00000 ?
O1 0.00000 0.00000 0.77710 0.48000 ?
O-H1 0.00000 0.00000 0.77710 0.38000 ?
F1 0.00000 0.00000 0.77710 0.14000 ?
O2 0.06166 0.12332 0.48710 1.00000 ?
O3 0.26660 0.13330 0.50830 1.00000 ?
O4 0.09380 0.18760 0.06940 1.00000 ?
O5 0.18770 0.09385 0.09220 1.00000 ?
O6 0.19710 0.18670 0.77540 1.00000 ?
O7 0.28540 0.28601 0.07830 1.00000 ?
O8 0.20990 0.27060 0.43970 1.00000 ?
H3 0.26800 0.13400 0.39800 1.00000 0.04700