#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014636.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_9014636
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Ball, N. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Fluoro-sodic-ferropedrizite, NaLi2(Fe2+2Al2Li)Si8O22F2, a new mineral of the amphibole
 group from the Sutlug River, Tuva Republic, Russia: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              487
_journal_page_last               494
_journal_paper_doi               10.1180/minmag.2009.073.3.487
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source        'Sutlug River, Tuva Republic, Russia'
_chemical_formula_sum
'Al1.98 Ca0.04 F1.02 Fe1.16 H0.98 Li2.56 Mg1.1 Mn0.08 Na0.73 O22.98 Si8 Zn0.02'
_chemical_name_mineral           Fluoro-sodic-ferropedrizite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.247
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3720
_cell_length_b                   17.6312
_cell_length_c                   5.2732
_cell_volume                     851.512
_database_code_amcsd             0017596
_exptl_crystal_density_diffrn    3.118
_cod_original_formula_sum
'Na.73 Li2.56 Ca.04 Mg1.1 Fe1.16 Zn.02 Al1.98 Mn.08 Si8 O22.98 F1.02 H.98'
_cod_database_code               9014636
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
NaA 0.00000 0.50000 0.00000 0.03000 0.04154 Na 0
NaAm 0.07150 0.50000 0.14520 0.32000 0.03002 Na 0
LiM4 0.00000 0.25710 0.50000 0.95000 0.02014 Li 0
NaM4 0.00000 0.25710 0.50000 0.03000 0.02014 Na 0
CaM4 0.00000 0.25710 0.50000 0.02000 0.02014 Ca 0
MgM1 0.00000 0.08940 0.50000 0.55000 0.00684 Mg 0
FeM1 0.00000 0.08940 0.50000 0.44000 0.00684 Fe 0
ZnM1 0.00000 0.08940 0.50000 0.01000 0.00684 Zn 0
AlM2 0.00000 0.17940 0.00000 0.99000 0.00532 Al 0
FeM2 0.00000 0.17940 0.00000 0.01000 0.00532 Fe 0
LiM3 0.00000 0.00000 0.00000 0.66000 0.00418 Li 0
FeM3 0.00000 0.00000 0.00000 0.26000 0.00418 Fe 0
MnM3 0.00000 0.00000 0.00000 0.08000 0.00418 Mn 0
SiT1 0.28440 0.08790 0.27870 1.00000 0.00443 Si 0
SiT2 0.29740 0.17380 0.79190 1.00000 0.00469 Si 0
O1 0.10880 0.09430 0.19860 1.00000 0.00633 O 0
O2 0.11980 0.17500 0.74160 1.00000 0.00709 O 0
O-H3 0.11730 0.00000 0.69480 0.49000 0.01178 O 1
F3 0.19500 0.00000 0.73000 0.51000 0.00608 F 0
O4 0.37730 0.25320 0.79140 1.00000 0.00861 O 0
O5 0.35790 0.12900 0.06480 1.00000 0.00975 O 0
O6 0.34620 0.12340 0.56260 1.00000 0.01077 O 0
O7 0.33670 0.00000 0.28750 1.00000 0.01026 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:55:20+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 0017596
