#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001227.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_formula_units_Z            2
_cell_volume                     903.616
_database_code_amcsd             0001251
_exptl_crystal_density_diffrn    3.241
_exptl_crystal_thermal_history   'after annealing at 700 C'
_cod_original_formula_sum
'Al2.42 Si6.44 Fe1.852 Mg2.218 Ti.07 Ca1.83 Na.706 O24 H1.34'
_cod_database_code               9001227
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_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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001251
