#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001225.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_9001225
loop_
_publ_author_name
'Phillips, M. W.'
'Draheim, J. E.'
'Popp, R. K.'
'Clowe, C. A.'
'Pinkerton, A. A.'
_publ_section_title
;
 Effects of oxidation-dehydrogenation in tschermakitic hornblende
 sample H-1, natural
;
_journal_name_full               'American Mineralogist'
_journal_page_first              764
_journal_page_last               773
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum
'Al2.42 Ca1.802 Fe1.846 H2 Mg2.224 Na0.628 O24 Si6.44 Ti0.07'
_chemical_name_mineral           Hornblende
_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                 104.97
_cell_angle_gamma                90
_cell_length_a                   9.813
_cell_length_b                   18.055
_cell_length_c                   5.321
_cell_volume                     910.746
_exptl_crystal_density_diffrn    3.207
_[local]_cod_chemical_formula_sum_orig
'Al2.42 Si6.44 Fe1.846 Mg2.224 Ti.07 Ca1.802 Na.628 O24 H2'
_cod_database_code               9001225
_amcsd_database_code             AMCSD#0001248
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
Al1 0.00580 0.00630 0.00630 -0.00110 0.00090 -0.00020
Si1 0.00580 0.00630 0.00630 -0.00110 0.00090 -0.00020
Si2 0.00610 0.00700 0.00660 -0.00010 0.00140 0.00070
Fe1 0.00830 0.00660 0.00570 0.00000 0.00200 0.00000
Mg1 0.00830 0.00660 0.00570 0.00000 0.00200 0.00000
Fe2 0.00560 0.00610 0.00630 0.00000 0.00130 0.00000
Mg2 0.00560 0.00610 0.00630 0.00000 0.00130 0.00000
Al2 0.00560 0.00610 0.00630 0.00000 0.00130 0.00000
Ti2 0.00560 0.00610 0.00630 0.00000 0.00130 0.00000
Fe3 0.00790 0.00560 0.00580 0.00000 0.00130 0.00000
Mg3 0.00790 0.00560 0.00580 0.00000 0.00130 0.00000
Ca4 0.01040 0.00970 0.01040 0.00000 0.00520 0.00000
Na4 0.01040 0.00970 0.01040 0.00000 0.00520 0.00000
O1 0.00790 0.01680 0.00960 -0.00260 0.00270 -0.00170
O2 0.00700 0.00990 0.01120 0.00020 0.00110 0.00090
O3 0.00710 0.01140 0.01250 0.00000 0.00080 0.00000
O4 0.01320 0.00860 0.01230 -0.00180 0.00510 -0.00080
O5 0.00840 0.01460 0.01000 -0.00010 0.00080 0.00510
O6 0.00920 0.01360 0.01300 0.00020 0.00180 -0.00350
O7 0.01540 0.01400 0.01790 0.00000 0.00300 0.00000
Na2/m 0.04400 0.19000 0.07700 0.00000 0.05200 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
Al1 0.28020 0.08606 0.30109 0.39000 ?
Si1 0.28020 0.08606 0.30109 0.61000 ?
Si2 0.29168 0.17334 0.81442 1.00000 ?
Fe1 0.00000 0.08972 0.50000 0.41500 ?
Mg1 0.00000 0.08972 0.50000 0.58500 ?
Fe2 0.00000 0.17782 0.00000 0.21400 ?
Mg2 0.00000 0.17782 0.00000 0.32100 ?
Al2 0.00000 0.17782 0.00000 0.43000 ?
Ti2 0.00000 0.17782 0.00000 0.03500 ?
Fe3 0.00000 0.00000 0.00000 0.58800 ?
Mg3 0.00000 0.00000 0.00000 0.41200 ?
Ca4 0.00000 0.28038 0.50000 0.90100 ?
Na4 0.00000 0.28038 0.50000 0.09900 ?
O1 0.10570 0.09200 0.21160 1.00000 ?
O2 0.11950 0.17530 0.73850 1.00000 ?
O3 0.11080 0.00000 0.71150 1.00000 ?
O4 0.36960 0.25050 0.79430 1.00000 ?
O5 0.35060 0.13940 0.10930 1.00000 ?
O6 0.34210 0.11980 0.60200 1.00000 ?
O7 0.33330 0.00000 0.28600 1.00000 ?
Na2/m 0.00000 0.50000 0.00000 0.43000 ?
H 0.32500 0.50000 0.24500 1.00000 0.00633