#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004600.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_9004600
loop_
_publ_author_name
'Hughes, J. M.'
'Ertl, A.'
'Dyar, M. D.'
'Grew, E. S.'
'Shearer, C. K.'
'Yates, M. G.'
'Guidotti, C. V.'
_publ_section_title
;
 Tetrahedrally coordinated boron in a tourmaline: Boron-rich olenite from
 Stoffhutte, Koralpe, Austria
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              861
_journal_page_last               868
_journal_paper_doi               10.2113/gscanmin.38.4.861
_journal_volume                  38
_journal_year                    2000
_chemical_compound_source        'Stoffhutte, Koralpe, Austria'
_chemical_formula_sum
'Al8.424 B4.062 Ca0.4 F0.06 H3.31 Li0.357 Na0.294 O30.94 Si4.854'
_chemical_name_mineral           Olenite
_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                   15.731
_cell_length_b                   15.731
_cell_length_c                   7.0638
_cell_volume                     1513.846
_database_code_amcsd             0005693
_exptl_crystal_density_diffrn    3.068
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.294 Ca.4 Si4.854 B4.062 Al8.424 Li.357 O30.94 F.06 H3.31'
_cod_database_code               9004600
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 0.01683 0.01683 0.01390 0.00842 0.00000 0.00000
CaX 0.01683 0.01683 0.01390 0.00842 0.00000 0.00000
SiT 0.00649 0.00602 0.00642 0.00221 -0.00002 -0.00085
BT 0.00649 0.00602 0.00642 0.00221 -0.00002 -0.00085
AlT 0.00649 0.00602 0.00642 0.00221 -0.00002 -0.00085
B 0.00818 0.00771 0.00859 0.00386 0.00000 0.00000
AlY 0.00724 0.00649 0.01112 0.00362 -0.00171 -0.00085
LiY 0.00724 0.00649 0.01112 0.00362 -0.00171 -0.00085
AlZ 0.00715 0.00827 0.00685 0.00404 -0.00080 0.00056
O1 0.01439 0.01439 0.01239 0.00719 0.00000 0.00000
OH1 0.01439 0.01439 0.01239 0.00719 0.00000 0.00000
F1 0.01439 0.01439 0.01239 0.00719 0.00000 0.00000
O2 0.01580 0.00649 0.01643 0.00324 0.00024 0.00049
O3 0.02153 0.01166 0.00809 0.01077 -0.00171 -0.00085
O4 0.01307 0.01777 0.01314 0.00889 -0.00122 -0.00244
O5 0.01899 0.01345 0.01264 0.00950 0.00049 0.00024
O6 0.00865 0.00893 0.00935 0.00357 0.00000 -0.00049
O7 0.00968 0.00950 0.00859 0.00395 0.00122 -0.00049
O8 0.00715 0.01015 0.01011 0.00428 0.00098 0.00268
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 0.25000 0.29400 0.01583
CaX 0.00000 0.00000 0.25000 0.40000 0.01583
SiT 0.19113 0.18921 0.03576 0.80900 0.00671
BT 0.19113 0.18921 0.03576 0.17700 0.00671
AlT 0.19113 0.18921 0.03576 0.01400 0.00671
B 0.10896 0.21792 0.48560 1.00000 0.00811
AlY 0.12153 0.06076 -0.32480 0.80800 0.00823
LiY 0.12153 0.06076 -0.32480 0.11900 0.00823
AlZ 0.29662 0.26057 -0.35807 0.98600 0.00733
O1 0.00000 0.00000 -0.19370 0.63000 0.01368
O-H1 0.00000 0.00000 -0.19370 0.31000 0.01368
F1 0.00000 0.00000 -0.19370 0.06000 0.01368
O2 0.05978 0.11956 0.52490 1.00000 0.01393
O3 0.25910 0.12955 -0.45900 1.00000 0.01267
O4 0.09386 0.18772 0.11050 1.00000 0.01418
O5 0.18580 0.09290 0.13140 1.00000 0.01431
O6 0.19334 0.18281 -0.19130 1.00000 0.00937
O7 0.28671 0.28591 0.10980 1.00000 0.00963
O8 0.20940 0.26979 0.47050 1.00000 0.00912
H 0.24800 0.12400 0.42300 1.00000 0.01710
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005693