#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:40:57 +0300 (Sun, 21 May 2023) $
#$Revision: 283912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015796.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_9015796
loop_
_publ_author_name
'Marler, B.'
'Borowski, M.'
'Wodara, U.'
'Schreyer, W.'
_publ_section_title
;
 Synthetic tourmaline (olenite) with excess boron replacing silicon in the
 tetrahedral site: II. Structure analysis
 Sample: 1
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              763
_journal_page_last               771
_journal_paper_doi               10.1127/0935-1221/2002/0014-0763
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al8.88 B5.22 H Na0.77 O31 Si3.78'
_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                   15.5996
_cell_length_b                   15.5996
_cell_length_c                   7.0224
_cell_volume                     1479.937
_database_code_amcsd             0006942
_exptl_crystal_density_diffrn    3.086
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na.77 Al8.88 Si3.78 B5.22 (O31 H)'
_cod_database_code               9015796
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 0.78100 0.77000 0.01646 Na 0
AlY 0.05980 -0.05980 0.33700 0.96000 0.00633 Al 0
AlZ 0.26200 0.29710 0.37300 1.00000 0.00633 Al 0
SiT 0.18760 0.18850 0.98000 0.63000 0.00633 Si 0
BT 0.18760 0.18850 0.98000 0.37000 0.00633 B 0
B 0.89050 -0.89050 0.54100 1.00000 0.00633 B 0
O-H1 0.00000 0.00000 0.21500 1.13000 0.01140 O 1
O2 0.94130 -0.94130 0.48500 1.00000 0.01140 O 0
O3 0.12690 -0.12690 0.47800 1.13000 0.01140 O 0
O4 0.90610 -0.90610 0.90700 1.00000 0.01140 O 0
O5 0.09350 -0.09350 0.88100 1.00000 0.01140 O 0
O6 0.18260 0.19260 0.20000 1.00000 0.01140 O 0
O7 0.28230 0.28360 0.91100 1.00000 0.01140 O 0
O8 0.26830 0.20900 0.54600 1.00000 0.01140 O 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:54:54+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006942
