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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002242.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_9002242
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 675 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                   13.013
_cell_length_b                   8.804
_cell_length_c                   5.841
_cell_volume                     669.183
_diffrn_ambient_temperature      948.15
_exptl_crystal_density_diffrn    4.005
_[local]_cod_chemical_formula_sum_orig 'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 O9'
_cod_database_code               9002242
_amcsd_database_code             AMCSD#0002325
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 0.81593 0.37354 0.75000 1.00000 0.01083
Fe1 0.88868 0.05457 -0.00250 0.93000 0.00878
Mg1 0.88868 0.05457 -0.00250 0.03000 0.00878
Al1 0.88868 0.05457 -0.00250 0.04000 0.00878
Fe2 0.93508 0.73909 0.25000 0.95000 0.00950
Mn2 0.93508 0.73909 0.25000 0.05000 0.00950
Si1 0.96364 0.36719 0.25000 1.00000 0.00757
Si2 0.68322 0.23152 0.25000 1.00000 0.00695
O1 0.01507 0.02534 0.75000 1.00000 0.01265
O2 0.93994 0.27073 0.01641 1.00000 0.01065
O3 0.78199 0.11239 0.25000 1.00000 0.00939
O4 0.67321 0.33364 0.01744 1.00000 0.01038
O5 0.58908 0.10482 0.25000 1.00000 0.01108
O6 0.59638 0.02413 0.75000 1.00000 0.01602
O7 0.80464 0.11229 0.75000 1.00000 0.01247