#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010297.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_9010297
loop_
_publ_author_name
'Oberti, R.'
'Boiocchi, M.'
'Smith, D. C.'
'Medenbach, O.'
_publ_section_title
;Aluminotaramite, alumino-magnesiotaramite, and
 fluoro-alumino-magnesiotaramite: Mineral data and crystal chemistry Locality:
 Liset kyanite-eclogite pod, near Selje, More og Romsdal County, Vestlandet,
 Norway Note: amphibole Sample: K22-2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1428
_journal_page_last               1435
_journal_volume                  92
_journal_year                    2007
_chemical_formula_sum
;Al2.88 Ca1.08 F0.14 Fe2.25 H1.86 K0.01 Mg1.64 Mn0.01 Na1.71 O23.86 Si6.24
 Ti0.06 Zn0.02
;
_chemical_name_mineral           Aluminotaramite
_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                 104.539
_cell_angle_gamma                90
_cell_length_a                   9.7489
_cell_length_b                   17.9377
_cell_length_c                   5.3233
_cell_volume                     901.090
_exptl_crystal_density_diffrn    3.289
_[local]_cod_chemical_formula_sum_orig
;Na1.71 K.01 Ca1.08 Fe2.25 Mg1.64 Al2.88 Ti.06 Zn.02 Mn.01 Si6.24 O23.86 F.14
 H1.86
;
_cod_database_code               9010297
loop_
_symmetry_equiv_pos_as_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 0.02752 0.04727 0.04439 0.00000 0.02439 0.00000
KA 0.02752 0.04727 0.04439 0.00000 0.02439 0.00000
NaAm 0.04150 0.06031 0.02677 0.00000 0.01577 0.00000
NaA2 0.02481 0.02282 0.05031 0.00000 0.02488 0.00000
CaM4 0.01173 0.00978 0.01157 0.00000 0.00714 0.00000
NaM4 0.01173 0.00978 0.01157 0.00000 0.00714 0.00000
Fe2+M4 0.01173 0.00978 0.01157 0.00000 0.00714 0.00000
MgM1 0.00812 0.00978 0.00605 0.00000 0.00296 0.00000
Fe2+M1 0.00812 0.00978 0.00605 0.00000 0.00296 0.00000
MgM2 0.00632 0.00652 0.00807 0.00000 0.00222 0.00000
AlM2 0.00632 0.00652 0.00807 0.00000 0.00222 0.00000
Fe2+M2 0.00632 0.00652 0.00807 0.00000 0.00222 0.00000
Fe3+M2 0.00632 0.00652 0.00807 0.00000 0.00222 0.00000
TiM2 0.00632 0.00652 0.00807 0.00000 0.00222 0.00000
ZnM2 0.00632 0.00652 0.00807 0.00000 0.00222 0.00000
MgM3 0.00812 0.00489 0.00646 0.00000 0.00172 0.00000
Fe2+M3 0.00812 0.00489 0.00646 0.00000 0.00172 0.00000
MnM3 0.00812 0.00489 0.00646 0.00000 0.00172 0.00000
SiT1 0.00496 0.00652 0.00619 -0.00086 0.00123 -0.00047
AlT1 0.00496 0.00652 0.00619 -0.00086 0.00123 -0.00047
SiT2 0.00541 0.00652 0.00673 -0.00086 0.00172 0.00000
O1 0.00857 0.01141 0.00901 -0.00172 0.00296 -0.00140
O2 0.00632 0.00978 0.01063 0.00000 0.00148 0.00094
Oh3 0.00812 0.01304 0.01251 0.00000 0.00123 0.00000
F3 0.00812 0.01304 0.01251 0.00000 0.00123 0.00000
O4 0.01308 0.00815 0.01318 -0.00172 0.00468 0.00094
O5 0.00857 0.01467 0.01184 -0.00086 0.00099 0.00656
O6 0.00857 0.01467 0.01345 0.00086 0.00222 -0.00515
O7 0.01128 0.01630 0.01843 0.00000 0.00443 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 0.15000 0.03673
KA 0.00000 0.50000 0.00000 0.01000 0.03673
NaAm 0.05000 0.50000 0.10650 0.15000 0.04179
NaA2 0.00000 0.47110 0.00000 0.22000 0.02913
CaM4 0.00000 0.27990 0.50000 0.51000 0.01051
NaM4 0.00000 0.27990 0.50000 0.39000 0.01051
Fe2+M4 0.00000 0.27990 0.50000 0.05000 0.01051
CaM4* 0.00000 0.25690 0.50000 0.03000 0.00507
NaM4* 0.00000 0.25690 0.50000 0.02000 0.00507
MgM1 0.00000 0.09040 0.50000 0.54000 0.00760
Fe2+M1 0.00000 0.09040 0.50000 0.46000 0.00760
MgM2 0.00000 0.17910 0.00000 0.14000 0.00684
AlM2 0.00000 0.17910 0.00000 0.56000 0.00684
Fe2+M2 0.00000 0.17910 0.00000 0.05000 0.00684
Fe3+M2 0.00000 0.17910 0.00000 0.21000 0.00684
TiM2 0.00000 0.17910 0.00000 0.03000 0.00684
ZnM2 0.00000 0.17910 0.00000 0.01000 0.00684
MgM3 0.00000 0.00000 0.00000 0.28000 0.00671
Fe2+M3 0.00000 0.00000 0.00000 0.71000 0.00671
MnM3 0.00000 0.00000 0.00000 0.01000 0.00671
SiT1 0.28120 0.08700 0.30010 0.56000 0.00570
AlT1 0.28120 0.08700 0.30010 0.44000 0.00570
SiT2 0.29280 0.17370 0.81410 1.00000 0.00621
O1 0.10490 0.09310 0.20960 1.00000 0.00975
O2 0.11990 0.17500 0.74430 1.00000 0.00912
O-h3 0.11040 0.00000 0.70680 0.93000 0.01127
F3 0.11040 0.00000 0.70680 0.07000 0.01127
O4 0.37000 0.25180 0.79500 1.00000 0.01127
O5 0.35400 0.13870 0.10490 1.00000 0.01229
O6 0.34220 0.11870 0.60450 1.00000 0.01254
O7 0.33680 0.00000 0.27880 1.00000 0.01507
H 0.18800 0.00000 0.76700 0.93000 0.02280
_journal_paper_doi 10.2138/am.2007.2529