#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015456.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_9015456
loop_
_publ_author_name
'Schreyer, W.'
'Hughes, J. M.'
'Bernhardt, H. J.'
'Kalt, A.'
'Prowatke, S.'
'Ertl, A.'
_publ_section_title
;
 Reexamination of olenite from the type locality: detection of boron
 in tetrahedral coordination
 Note: z-coordinate for AlY and y-coordinate for H were altered by Hughes, Aug 2003
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              935
_journal_page_last               942
_journal_paper_doi               10.1127/0935-1221/2002/0014-0935
_journal_volume                  14
_journal_year                    2002
_chemical_compound_source        'Olenii Range, Kola Peninsula, Russia'
_chemical_formula_sum
'Al8.217 B3.402 Ca0.023 Cl0.001 F0.161 Fe0.042 H3.832 Li0.63 Mn0.087 Na0.541 O30.838 Si5.454'
_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                   15.792
_cell_length_b                   15.792
_cell_length_c                   7.0878
_cell_volume                     1530.793
_database_code_amcsd             0006949
_exptl_crystal_density_diffrn    3.049
_cod_original_cell_volume        1530.792
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.541 Ca.023 Al8.217 Li.63 Mn.087 Fe.042 Si5.454 B3.402 O30.838 F.161 Cl.001 H3.832'
_cod_database_code               9015456
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 0.54100 0.02292 Na 0
CaX 0.00000 0.00000 0.25000 0.02300 0.02292 Ca 0
AlY 0.27260 0.54520 0.32600 0.69100 0.00849 Al 0
LiY 0.27260 0.54520 0.32600 0.21000 0.00849 Li 0
MnY 0.27260 0.54520 0.32600 0.02900 0.00849 Mn 0
FeY 0.27260 0.54520 0.32600 0.01400 0.00849 Fe 0
AlZ 0.29652 0.25998 0.63031 1.00000 0.00775 Al 0
SiT 0.19171 0.18969 0.02370 0.90900 0.00509 Si 0
BT 0.19171 0.18969 0.02370 0.06700 0.00509 B 0
AlT 0.19171 0.18969 0.02370 0.02400 0.00509 Al 0
B 0.10907 0.21814 0.47520 1.00000 0.00836 B 0
O-H1 0.00000 0.00000 0.79400 0.83200 0.01963 O 1
F1 0.00000 0.00000 0.79400 0.16100 0.01963 F 0
O1 0.00000 0.00000 0.79400 0.00600 0.01963 O 0
Cl1 0.00000 0.00000 0.79400 0.00100 0.01963 Cl 0
O2 0.06031 0.12062 0.51410 1.00000 0.01431 O 0
O3 0.26050 0.13025 0.52980 1.00000 0.01368 O 0
O4 0.09467 0.18934 0.09660 1.00000 0.01203 O 0
O5 0.18740 0.09370 0.11860 1.00000 0.01267 O 0
O6 0.19402 0.18334 0.79600 1.00000 0.00975 O 0
O7 0.28704 0.28646 0.09850 1.00000 0.00899 O 0
O8 0.20938 0.27003 0.45920 1.00000 0.00963 O 0
H3 0.20500 0.41000 0.08500 1.00000 -0.00304 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
;
2023-05-10T18:56:05+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 0006949
