#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002235.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_9002235
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 450 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1604
_journal_page_last               1612
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al0.04 Ca Fe2.88 H Mg0.03 Mn0.05 O9 Si2'
_chemical_name_mineral           Ilvaite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.10
_cell_angle_gamma                90
_cell_length_a                   13.014
_cell_length_b                   8.807
_cell_length_c                   5.846
_cell_formula_units_Z            4
_cell_volume                     670.034
_database_code_amcsd             0002319
_diffrn_ambient_temperature      723.15
_exptl_crystal_density_diffrn    4.031
_cod_original_formula_sum        'Ca Fe2.88 Mg.03 Al.04 Mn.05 Si2 H O9'
_cod_database_code               9002235
loop_
_space_group_symop_operation_xyz
x,y,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 0.81287 0.37029 0.75072 1.00000 0.00958
Fe11 0.89007 0.05073 0.00734 0.97000 0.00807
Mg11 0.89007 0.05073 0.00734 0.03000 0.00807
Fe12 0.89000 0.05119 0.49276 0.96000 0.00799
Al12 0.89000 0.05119 0.49276 0.04000 0.00799
Fe2 0.94063 0.74003 0.24975 0.95000 0.00857
Mn2 0.94063 0.74003 0.24975 0.05000 0.00857
Si1 0.95958 0.36863 0.24986 1.00000 0.00688
Si2 0.67950 0.22731 0.25047 1.00000 0.00689
H 0.73940 0.07890 0.74170 1.00000 0.04700
O1 0.00985 0.02910 0.74651 1.00000 0.01293
O21 0.93651 0.27249 0.01682 1.00000 0.00920
O22 0.93628 0.27240 0.48262 1.00000 0.00913
O3 0.77748 0.10944 0.25130 1.00000 0.00967
O41 0.67102 0.32928 0.01863 1.00000 0.00942
O42 0.67084 0.33013 0.48177 1.00000 0.00935
O5 0.58485 0.10108 0.25056 1.00000 0.00907
O6 0.60163 0.02554 0.75061 1.00000 0.01173
O7 0.79821 0.10931 0.74935 1.00000 0.00948
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002319
