#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001227.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_9001227
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-3, after annealing at 700 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              764
_journal_page_last               773
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum
'Al2.42 Ca1.83 Fe1.852 H1.34 Mg2.218 Na0.706 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                 105.09
_cell_angle_gamma                90
_cell_length_a                   9.786
_cell_length_b                   18.024
_cell_length_c                   5.306
_cell_volume                     903.616
_exptl_crystal_density_diffrn    3.241
_exptl_crystal_thermal_history   'after annealing at 700 C'
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1250'
_[local]_cod_chemical_formula_sum_orig
'Al2.42 Si6.44 Fe1.852 Mg2.218 Ti.07 Ca1.83 Na.706 O24 H1.34'
_cod_database_code               9001227
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Al1 0.28216 0.08563 0.30101 0.39000 ?
Si1 0.28216 0.08563 0.30101 0.61000 ?
Si2 0.29167 0.17291 0.81243 1.00000 ?
Fe1 0.00000 0.08686 0.50000 0.44300 ?
Mg1 0.00000 0.08686 0.50000 0.55700 ?
Fe2 0.00000 0.17738 0.00000 0.25600 ?
Mg2 0.00000 0.17738 0.00000 0.27900 ?
Al2 0.00000 0.17738 0.00000 0.43000 ?
Ti2 0.00000 0.17738 0.00000 0.03500 ?
Fe3 0.00000 0.00000 0.00000 0.45400 ?
Mg3 0.00000 0.00000 0.00000 0.54600 ?
Ca4 0.00000 0.27950 0.50000 0.91500 ?
Na4 0.00000 0.27950 0.50000 0.07300 ?
O1 0.10730 0.08960 0.21410 1.00000 ?
O2 0.11880 0.17340 0.73330 1.00000 ?
O3 0.10930 0.00000 0.71420 1.00000 ?
O4 0.36700 0.25060 0.79320 1.00000 ?
O5 0.35010 0.13940 0.10660 1.00000 ?
O6 0.34410 0.11950 0.60190 1.00000 ?
O7 0.33710 0.00000 0.28700 1.00000 ?
Na2/m 0.00000 0.50000 0.00000 0.56000 ?
H 0.29100 0.50000 0.26300 0.67000 0.00633
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 0.00740 0.00660 0.00680 -0.00090 0.00060 0.00020
Si1 0.00740 0.00660 0.00680 -0.00090 0.00060 0.00020
Si2 0.00730 0.00650 0.00770 0.00010 0.00190 0.00110
Fe1 0.00950 0.01180 0.00790 0.00000 0.00340 0.00000
Mg1 0.00950 0.01180 0.00790 0.00000 0.00340 0.00000
Fe2 0.00730 0.00660 0.00810 0.00000 0.00170 0.00000
Mg2 0.00730 0.00660 0.00810 0.00000 0.00170 0.00000
Al2 0.00730 0.00660 0.00810 0.00000 0.00170 0.00000
Ti2 0.00730 0.00660 0.00810 0.00000 0.00170 0.00000
Fe3 0.00960 0.00410 0.00750 0.00000 0.00140 0.00000
Mg3 0.00960 0.00410 0.00750 0.00000 0.00140 0.00000
Ca4 0.01120 0.00930 0.01060 0.00000 0.00550 0.00000
Na4 0.01120 0.00930 0.01060 0.00000 0.00550 0.00000
O1 0.01000 0.01800 0.01010 -0.00270 0.00200 -0.00120
O2 0.00650 0.01220 0.01160 0.00020 0.00050 0.00140
O3 0.01100 0.01400 0.01100 0.00000 0.00030 0.00000
O4 0.01460 0.00940 0.01600 -0.00150 0.00680 -0.00100
O5 0.00870 0.01600 0.01440 -0.00020 0.00180 0.00580
O6 0.01020 0.01400 0.01230 0.00140 0.00200 -0.00420
O7 0.01700 0.01600 0.01900 0.00000 0.00300 0.00000
Na2/m 0.27600 0.09000 0.32500 0.00000 0.28500 0.00000