#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9001226.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_9001226
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-11, after annealing at 650 C, 1 kbar
;
_journal_name_full               'American Mineralogist'
_journal_page_first              764
_journal_page_last               773
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum
'Al2.42 Ca1.806 Fe1.884 H1.78 Mg2.186 Na0.664 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                 105.05
_cell_angle_gamma                90
_cell_length_a                   9.803
_cell_length_b                   18.046
_cell_length_c                   5.313
_cell_volume                     907.657
_exptl_crystal_density_diffrn    3.225
_exptl_crystal_pressure_history  'after annealing at 650 C, 1 kbar'
_exptl_crystal_thermal_history   'after annealing at 650 C'
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_1249'
_[local]_cod_chemical_formula_sum_orig
'Al2.42 Si6.44 Fe1.884 Mg2.186 Ti.07 Ca1.806 Na.664 O24 H1.78'
_cod_database_code               9001226
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 0.28110 0.08682 0.30119 0.39000 ?
Si1 0.28110 0.08682 0.30119 0.61000 ?
Si2 0.29154 0.17306 0.81322 1.00000 ?
Fe1 0.00000 0.08869 0.50000 0.41300 ?
Mg1 0.00000 0.08869 0.50000 0.58700 ?
Fe2 0.00000 0.17764 0.00000 0.28400 ?
Mg2 0.00000 0.17764 0.00000 0.25100 ?
Al2 0.00000 0.17764 0.00000 0.43000 ?
Ti2 0.00000 0.17764 0.00000 0.03500 ?
Fe3 0.00000 0.00000 0.00000 0.49000 ?
Mg3 0.00000 0.00000 0.00000 0.51000 ?
Ca4 0.00000 0.27999 0.50000 0.90300 ?
Na4 0.00000 0.27999 0.50000 0.09700 ?
O1 0.10630 0.09060 0.21320 1.00000 ?
O2 0.11920 0.17430 0.73560 1.00000 ?
O3 0.11020 0.00000 0.71360 1.00000 ?
O4 0.36860 0.25050 0.79300 1.00000 ?
O5 0.35040 0.13950 0.10890 1.00000 ?
O6 0.34300 0.11950 0.60210 1.00000 ?
O7 0.33530 0.00000 0.28610 1.00000 ?
Na2/m 0.00000 0.50000 0.00000 0.47000 ?
H 0.31900 0.50000 0.26800 0.89000 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 0.00690 0.00680 0.00710 -0.00070 0.00120 -0.00030
Si1 0.00690 0.00680 0.00710 -0.00070 0.00120 -0.00030
Si2 0.00710 0.00760 0.00750 0.00010 0.00170 0.00070
Fe1 0.00930 0.00890 0.00670 0.00000 0.00230 0.00000
Mg1 0.00930 0.00890 0.00670 0.00000 0.00230 0.00000
Fe2 0.00720 0.00650 0.00720 0.00000 0.00160 0.00000
Mg2 0.00720 0.00650 0.00720 0.00000 0.00160 0.00000
Al2 0.00720 0.00650 0.00720 0.00000 0.00160 0.00000
Ti2 0.00720 0.00650 0.00720 0.00000 0.00160 0.00000
Fe3 0.00930 0.00640 0.00720 0.00000 0.00120 0.00000
Mg3 0.00930 0.00640 0.00720 0.00000 0.00120 0.00000
Ca4 0.01170 0.00970 0.01180 0.00000 0.00550 0.00000
Na4 0.01170 0.00970 0.01180 0.00000 0.00550 0.00000
O1 0.00930 0.01650 0.01070 -0.00200 0.00300 -0.00100
O2 0.00780 0.01330 0.01110 0.00060 0.00110 0.00160
O3 0.00850 0.01320 0.01640 0.00000 0.00140 0.00000
O4 0.01430 0.00980 0.01310 -0.00130 0.00500 -0.00040
O5 0.01050 0.01520 0.01230 0.00020 0.00140 0.00470
O6 0.01040 0.01370 0.01360 -0.00020 0.00190 -0.00360
O7 0.01540 0.01340 0.02000 0.00000 0.00300 0.00000
Na2/m 0.15700 0.10700 0.19100 0.00000 0.16600 0.00000