#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016636.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_9016636
loop_
_publ_author_name
'Ertl, A.'
'Pertlik, F.'
'Bernhardt, H. J.'
_publ_section_title
;
 Investigations on olenite with exess boron from Koralpe, Styria, Austria
;
_journal_name_full
'Anzeiger der Osterreichische Akademie der Wissenschaften'
_journal_page_first              3
_journal_page_last               10
_journal_volume                  134
_journal_year                    1997
_chemical_compound_source        'Koralpe, Styria, Austria'
_chemical_formula_sum
'Al8.262 B3.762 Ca0.3 F0.15 H5.7 Li0.738 Na0.42 O30.85 Si5.238'
_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                   15.7395
_cell_length_b                   15.7395
_cell_length_c                   7.0656
_cell_volume                     1515.869
_database_code_amcsd             0018673
_exptl_crystal_density_diffrn    3.088
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.42 Ca.3 (Al8.262 Li.738) Si5.238 B3.762 O30.85 F.15 H5.7'
_cod_database_code               9016636
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 0.78630 0.42000 ? Na 0
CaX 0.00000 0.00000 0.78630 0.30000 ? Ca 0
AlY 0.72742 0.45484 0.69377 0.79800 ? Al 0
LiY 0.72742 0.45484 0.69377 0.20200 ? Li 0
AlZ 0.70336 0.73949 0.39367 0.97800 ? Al 0
LiZ 0.70336 0.73949 0.39367 0.02200 ? Li 0
SiT 0.80884 0.81074 0.00000 0.87300 ? Si 0
BT 0.80884 0.81074 0.00000 0.12700 ? B 0
B 0.89097 0.78193 0.54964 1.00000 ? B 0
O1 0.00000 0.00000 0.22930 1.00000 ? O 0
O2 0.94018 0.88036 0.50990 1.00000 ? O 0
O3 0.79598 0.59197 0.82810 0.95000 ? O 0
F3 0.79598 0.59197 0.82810 0.05000 ? F 0
O4 0.90602 0.81204 0.92518 1.00000 ? O 0
O5 0.42632 0.85264 0.57106 1.00000 ? O 0
O6 0.80684 0.81726 0.22691 1.00000 ? O 0
O7 0.71337 0.71409 0.92579 1.00000 ? O 0
O8 0.79067 0.73015 0.56501 1.00000 ? O 0
H3 0.79400 0.58900 0.95600 0.95000 0.05170 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:25:19+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 0018673
