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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014372.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_9014372
loop_
_publ_author_name
'Barton, R.'
_publ_section_title
;
 Refinement of the crystal structure of buergerite and the absolute
 orientation of tourmalines
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1524
_journal_page_last               1533
_journal_paper_doi               10.1107/S0567740869004286
_journal_volume                  25
_journal_year                    1969
_chemical_compound_source        'Mexquitic, San Luis Potosi, Mexico'
_chemical_formula_sum            'Al6 B3 F Fe3 Na O30 Si6'
_chemical_name_mineral           Fluor-buergerite
_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                   15.869
_cell_length_b                   15.869
_cell_length_c                   7.188
_cell_volume                     1567.609
_database_code_amcsd             0018672
_exptl_crystal_density_diffrn    3.344
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na Fe3 Al6 Si6 B3 O30 F'
_cod_database_code               9014372
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 0.02890 0.02890 0.03068 0.01445 0.00000 0.00000
FeY 0.00689 0.00689 0.01424 0.00029 0.00435 -0.00435
AlZ 0.00612 0.00823 0.00749 0.00325 -0.00035 0.00175
SiT 0.00383 0.00364 0.00398 0.00172 0.00015 -0.00040
B1 0.00593 0.00593 0.00688 0.00364 0.00025 -0.00025
O1 0.00986 0.00986 0.01351 0.00737 0.00045 -0.00045
O2 0.00785 0.00785 0.00961 0.00134 0.00040 -0.00040
O3 0.00890 0.00890 0.00864 0.00316 -0.00025 0.00025
O4 0.00909 0.00909 0.00864 0.00230 -0.00060 0.00060
O5 0.00842 0.00698 0.00717 0.00306 0.00025 -0.00010
O6 0.00775 0.00660 0.00620 0.00268 -0.00085 -0.00115
O7 0.00593 0.00832 0.00997 0.00383 -0.00005 0.00115
FW 0.03617 0.03617 0.00859 0.01808 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
NaX 0.00000 0.00000 0.21338 0.02948
FeY 0.13320 0.06660 0.62072 0.01074
AlZ 0.29880 0.25887 0.60437 0.00743
SiT 0.19156 0.19065 0.00000 0.00388
B1 0.10992 0.21984 0.45182 0.00591
O1 0.06056 0.12112 0.48607 0.00999
O2 0.26450 0.13225 0.52094 0.00957
O3 0.09478 0.18956 0.07532 0.00938
O4 0.18258 0.09129 0.08388 0.00994
O5 0.19314 0.18680 0.77481 0.00788
O6 0.28670 0.28580 0.07445 0.00726
O7 0.20894 0.26941 0.43778 0.00795
FW 0.00000 0.00000 0.76698 0.02698