#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/39/9013952.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_9013952
loop_
_publ_author_name
'Oberti, R.'
'Camara, F.'
'Hawthorne, F. C.'
'Ball, N. A.'
_publ_section_title
;
 Fluoro-aluminoleakeite, NaNa2(Mg2Al2Li)Si8O22F2, a new mineral of the
 amphibole group from Norra Karr, Sweden: description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              817
_journal_page_last               824
_journal_paper_doi               10.1180/minmag.2009.073.5.817
_journal_volume                  73
_journal_year                    2009
_chemical_compound_source
'Norra Karr, Granna, Jonkoping, Smaland, Sweden'
_chemical_formula_sum
;Al1.18 Ca0.02 F1.4 Fe1.04 H0.6 K0.86 Li0.91 Mg1.76 Mn0.09 Na3.12 O22.6 Si7.96
 Ti0.02 Zn0.04
;
_chemical_name_mineral           Fluoro-aluminoleakeite
_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                 104.067
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7043
_cell_length_b                   17.7341
_cell_length_c                   5.2833
_cell_volume                     881.974
_database_code_amcsd             0014595
_exptl_crystal_density_diffrn    3.261
_cod_original_formula_sum
;Na3.12 K.86 Ca.02 Mg1.76 Fe1.04 Zn.04 Al1.18 Ti.02 (Li.91 Mn.09) Si7.96 O22.6
 F1.4 H.6
;
_cod_database_code               9013952
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
NaAm 0.04530 0.50000 0.09690 0.57000 0.03166 Na 0
KAm 0.04530 0.50000 0.09690 0.43000 0.03166 K 0
NaM4 0.00000 0.27680 0.50000 0.99000 0.01355 Na 0
CaM4 0.00000 0.27680 0.50000 0.01000 0.01355 Ca 0
MgM1 0.00000 0.08750 0.50000 0.88000 0.00684 Mg 0
Fe2+M1 0.00000 0.08750 0.50000 0.10000 0.00684 Fe 0
ZnM1 0.00000 0.08750 0.50000 0.02000 0.00684 Zn 0
AlM2 0.00000 0.17920 0.00000 0.57000 0.00583 Al 0
Fe3+M2 0.00000 0.17920 0.00000 0.38000 0.00583 Fe 0
Fe2+M2 0.00000 0.17920 0.00000 0.04000 0.00583 Fe 0
TiM2 0.00000 0.17920 0.00000 0.01000 0.00583 Ti 0
LiM3 0.00000 0.00000 0.00000 0.91000 0.01191 Li 0
MnM3 0.00000 0.00000 0.00000 0.09000 0.01191 Mn 0
SiT1 0.27730 0.08710 0.29480 0.99000 0.00481 Si 0
AlT1 0.27730 0.08710 0.29480 0.01000 0.00481 Al 0
SiT2 0.28950 0.17250 0.80680 1.00000 0.00532 Si 0
O1 0.10790 0.09300 0.21060 1.00000 0.00785 O 0
O2 0.11770 0.17110 0.74150 1.00000 0.00760 O 0
F3 0.11380 0.00000 0.69580 0.70000 0.01165 F 0
O3 0.11380 0.00000 0.69580 0.30000 0.01165 O 0
O4 0.36640 0.25170 0.80660 1.00000 0.00937 O 0
O5 0.35190 0.12900 0.08820 1.00000 0.00836 O 0
O6 0.34190 0.12060 0.58560 1.00000 0.00861 O 0
O7 0.33210 0.00000 0.30160 1.00000 0.01089 O 0
H 0.18910 0.00000 0.75010 0.30000 0.01267 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
;
2023-05-23T09:22:03+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 0014595
