#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002243.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_9002243
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 700 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1604
_journal_page_last               1612
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al0.08 Ca Fe2.81 Mg0.06 Mn0.05 O9 Si2'
_chemical_name_mineral           Ilvaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.006
_cell_length_b                   8.804
_cell_length_c                   5.836
_cell_volume                     668.250
_diffrn_ambient_temperature      973.15
_exptl_crystal_density_diffrn    4.011
_[local]_cod_chemical_formula_sum_orig 'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 O9'
_cod_database_code               9002243
_amcsd_database_code             AMCSD#0002326
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
Ca 0.81636 0.37376 0.75000 1.00000 0.01285
Fe1 0.88856 0.05505 -0.00357 0.93000 0.01016
Mg1 0.88856 0.05505 -0.00357 0.03000 0.01016
Al1 0.88856 0.05505 -0.00357 0.04000 0.01016
Fe2 0.93421 0.73921 0.25000 0.95000 0.01120
Mn2 0.93421 0.73921 0.25000 0.05000 0.01120
Si1 0.96437 0.36704 0.25000 1.00000 0.00966
Si2 0.68385 0.23199 0.25000 1.00000 0.00801
O1 0.01573 0.02467 0.75000 1.00000 0.01451
O2 0.94065 0.27065 0.01616 1.00000 0.01267
O3 0.78262 0.11255 0.25000 1.00000 0.01139
O4 0.67356 0.33367 0.01641 1.00000 0.01305
O5 0.58968 0.10488 0.25000 1.00000 0.01315
O6 0.59543 0.02378 0.75000 1.00000 0.01897
O7 0.80613 0.11229 0.75000 1.00000 0.01357