#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$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_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_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
_[local]_cod_chemical_formula_sum_orig
'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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NaA 0.81591 0.14173 0.46548 0.00000 0.52363 0.00000
NaAm 0.43345 0.23622 0.31346 0.00000 0.27258 0.00000
LiM4 0.16998 0.31497 0.12780 0.00000 0.05738 0.00000
NaM4 0.16998 0.31497 0.12780 0.00000 0.05738 0.00000
CaM4 0.16998 0.31497 0.12780 0.00000 0.05738 0.00000
MgM1 0.07649 0.07874 0.06592 0.00000 0.02630 0.00000
FeM1 0.07649 0.07874 0.06592 0.00000 0.02630 0.00000
ZnM1 0.07649 0.07874 0.06592 0.00000 0.02630 0.00000
AlM2 0.04674 0.04724 0.05785 0.00000 0.01196 0.00000
FeM2 0.04674 0.04724 0.05785 0.00000 0.01196 0.00000
LiM3 0.05949 0.03150 0.03767 0.00000 0.00000 0.00000
FeM3 0.05949 0.03150 0.03767 0.00000 0.00000 0.00000
MnM3 0.05949 0.03150 0.03767 0.00000 0.00000 0.00000
SiT1 0.04250 0.04724 0.04709 0.00000 0.00956 0.00000
SiT2 0.04250 0.04724 0.04574 -0.00818 0.00956 -0.00460
O1 0.05099 0.06299 0.07399 0.00000 0.01435 0.00000
O2 0.05524 0.09449 0.06996 0.00000 0.01435 4.60287
O-H3 0.11049 0.11024 0.13588 0.00000 0.01674 0.00000
O4 0.08499 0.06299 0.10359 -0.03272 0.01435 0.00000
O5 0.06799 0.14173 0.08610 0.00000 0.02152 0.05984
O6 0.06799 0.15748 0.08745 0.01636 0.00478 -0.05523
O7 0.08499 0.04724 0.17624 0.00000 0.03587 0.00000
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
NaA 0.00000 0.50000 0.00000 0.03000 0.04154
NaAm 0.07150 0.50000 0.14520 0.32000 0.03002
LiM4 0.00000 0.25710 0.50000 0.95000 0.02014
NaM4 0.00000 0.25710 0.50000 0.03000 0.02014
CaM4 0.00000 0.25710 0.50000 0.02000 0.02014
MgM1 0.00000 0.08940 0.50000 0.55000 0.00684
FeM1 0.00000 0.08940 0.50000 0.44000 0.00684
ZnM1 0.00000 0.08940 0.50000 0.01000 0.00684
AlM2 0.00000 0.17940 0.00000 0.99000 0.00532
FeM2 0.00000 0.17940 0.00000 0.01000 0.00532
LiM3 0.00000 0.00000 0.00000 0.66000 0.00418
FeM3 0.00000 0.00000 0.00000 0.26000 0.00418
MnM3 0.00000 0.00000 0.00000 0.08000 0.00418
SiT1 0.28440 0.08790 0.27870 1.00000 0.00443
SiT2 0.29740 0.17380 0.79190 1.00000 0.00469
O1 0.10880 0.09430 0.19860 1.00000 0.00633
O2 0.11980 0.17500 0.74160 1.00000 0.00709
O-H3 0.11730 0.00000 0.69480 0.49000 0.01178
F3 0.19500 0.00000 0.73000 0.51000 0.00608
O4 0.37730 0.25320 0.79140 1.00000 0.00861
O5 0.35790 0.12900 0.06480 1.00000 0.00975
O6 0.34620 0.12340 0.56260 1.00000 0.01077
O7 0.33670 0.00000 0.28750 1.00000 0.01026
_journal_paper_doi 10.1180/minmag.2009.073.3.487