#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014208.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_9014208
loop_
_publ_author_name
'Hughes, J. M.'
'Ertl, A.'
'Dyar, M. D.'
'Grew, E. S.'
'Wieden-beck M'
'Brandstatter, F.'
_publ_section_title
;
 Structural and chemical response to varying B content in zoned Fe-bearing olenite
 from Koralpe, Austria
 Sample: T2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               454
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        'Koralpe, Austria'
_chemical_formula_sum
'Al8.517 B3.54 Be0.03 Ca0.241 Fe0.189 H3.32 Li0.342 Mg0.009 Mn0.006 Na0.48 O31 Si5.13 Ti0.009'
_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                   15.7713
_cell_length_b                   15.7713
_cell_length_c                   7.0760
_cell_volume                     1524.240
_database_code_amcsd             0003446
_exptl_crystal_density_diffrn    3.093
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.48 Ca.241 Al8.517 Li.342 Fe.189 Mg.009 Ti.009 Mn.006 Si5.13 Be.03 B3.54 O31 H3.32'
_cod_database_code               9014208
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 0.48000 0.01700 Na 0
CaX 0.00000 0.00000 0.25000 0.24100 0.01700 Ca 0
AlY 0.12143 0.06071 -0.32815 0.74100 0.00960 Al 0
LiY 0.12143 0.06071 -0.32815 0.11400 0.00960 Li 0
Fe2Y 0.12143 0.06071 -0.32815 0.06300 0.00960 Fe 0
MgY 0.12143 0.06071 -0.32815 0.00300 0.00960 Mg 0
TiY 0.12143 0.06071 -0.32815 0.00300 0.00960 Ti 0
Mn2Y 0.12143 0.06071 -0.32815 0.00200 0.00960 Mn 0
AlZ 0.29674 0.26042 -0.35941 1.00000 0.00881 Al 0
SiT 0.19136 0.18949 0.03338 0.85500 0.00754 Si 0
AlT 0.19136 0.18949 0.03338 0.04900 0.00754 Al 0
BeT 0.19136 0.18949 0.03338 0.00500 0.00754 Be 0
BT 0.19136 0.18949 0.03338 0.09000 0.00754 B 0
B 0.10914 0.21828 0.48456 1.00000 0.00840 B 0
O1 0.00000 0.00000 -0.19380 0.68000 0.01800 O 0
O-H1 0.00000 0.00000 -0.19380 0.32000 0.01800 O 1
O2 0.06000 0.12000 0.52170 1.00000 0.01610 O 0
O3 0.26057 0.13029 -0.46020 1.00000 0.01410 O 0
O4 0.09384 0.18767 0.10770 1.00000 0.01360 O 0
O5 0.18598 0.09299 0.12870 1.00000 0.01410 O 0
O6 0.19389 0.18359 -0.19300 1.00000 0.01000 O 0
O7 0.28653 0.28595 0.10890 1.00000 0.00980 O 0
O8 0.20938 0.27000 0.46960 1.00000 0.00980 O 0
H3 0.25600 0.12800 0.41100 1.00000 0.07000 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
;
2023-05-10T18:54:59+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 0003446