#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002240.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_9002240
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 625 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                   13.007
_cell_length_b                   8.805
_cell_length_c                   5.844
_cell_volume                     669.294
_diffrn_ambient_temperature      898.15
_exptl_crystal_density_diffrn    4.005
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_2323'
_[local]_cod_chemical_formula_sum_orig 'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 O9'
_cod_database_code               9002240
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 0.81461 0.37226 0.75000 1.00000 0.00996
Fe1 0.88925 0.05298 0.00143 0.93000 0.00840
Mg1 0.88925 0.05298 0.00143 0.03000 0.00840
Al1 0.88925 0.05298 0.00143 0.04000 0.00840
Fe2 0.93739 0.73945 0.25000 0.95000 0.00859
Mn2 0.93739 0.73945 0.25000 0.05000 0.00859
Si1 0.96180 0.36767 0.25000 1.00000 0.00661
Si2 0.68167 0.22961 0.25000 1.00000 0.00658
O1 0.01293 0.02673 0.75000 1.00000 0.01315
O2 0.93843 0.27132 0.01651 1.00000 0.00963
O3 0.77989 0.11128 0.25000 1.00000 0.00862
O4 0.67217 0.33186 0.01774 1.00000 0.00924
O5 0.58696 0.10293 0.25000 1.00000 0.00962
O6 0.59906 0.02465 0.75000 1.00000 0.01432
O7 0.80173 0.11110 0.75000 1.00000 0.01189