#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$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_formula_units_Z            3
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaX 0.00000 0.00000 0.25000 0.29400 0.01583 Na 0
CaX 0.00000 0.00000 0.25000 0.40000 0.01583 Ca 0
SiT 0.19113 0.18921 0.03576 0.80900 0.00671 Si 0
BT 0.19113 0.18921 0.03576 0.17700 0.00671 B 0
AlT 0.19113 0.18921 0.03576 0.01400 0.00671 Al 0
B 0.10896 0.21792 0.48560 1.00000 0.00811 B 0
AlY 0.12153 0.06076 -0.32480 0.80800 0.00823 Al 0
LiY 0.12153 0.06076 -0.32480 0.11900 0.00823 Li 0
AlZ 0.29662 0.26057 -0.35807 0.98600 0.00733 Al 0
O1 0.00000 0.00000 -0.19370 0.63000 0.01368 O 0
O-H1 0.00000 0.00000 -0.19370 0.31000 0.01368 O 1
F1 0.00000 0.00000 -0.19370 0.06000 0.01368 F 0
O2 0.05978 0.11956 0.52490 1.00000 0.01393 O 0
O3 0.25910 0.12955 -0.45900 1.00000 0.01267 O 0
O4 0.09386 0.18772 0.11050 1.00000 0.01418 O 0
O5 0.18580 0.09290 0.13140 1.00000 0.01431 O 0
O6 0.19334 0.18281 -0.19130 1.00000 0.00937 O 0
O7 0.28671 0.28591 0.10980 1.00000 0.00963 O 0
O8 0.20940 0.26979 0.47050 1.00000 0.00912 O 0
H 0.24800 0.12400 0.42300 1.00000 0.01710 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:18+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:38+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005693
