#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002234.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_9002234
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 400 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                 90.16
_cell_angle_gamma                90
_cell_length_a                   13.015
_cell_length_b                   8.803
_cell_length_c                   5.842
_cell_formula_units_Z            4
_cell_volume                     669.321
_database_code_amcsd             0002318
_diffrn_ambient_temperature      673.15
_exptl_crystal_density_diffrn    4.035
_cod_original_formula_sum        'Ca Fe2.88 Mg.03 Al.04 Mn.05 Si2 H O9'
_cod_database_code               9002234
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 0.37024 0.75082 1.00000 0.01025
Fe11 0.89008 0.05063 0.00746 0.97000 0.00869
Mg11 0.89008 0.05063 0.00746 0.03000 0.00869
Fe12 0.89002 0.05112 0.49256 0.96000 0.00844
Al12 0.89002 0.05112 0.49256 0.04000 0.00844
Fe2 0.94072 0.74001 0.24967 0.95000 0.00910
Mn2 0.94072 0.74001 0.24967 0.05000 0.00910
Si1 0.95950 0.36867 0.24978 1.00000 0.00756
Si2 0.67940 0.22725 0.25048 1.00000 0.00770
H 0.73680 0.07340 0.75010 1.00000 0.03400
O1 0.00972 0.02937 0.74624 1.00000 0.01339
O21 0.93673 0.27236 0.01684 1.00000 0.00988
O22 0.93618 0.27256 0.48296 1.00000 0.01017
O3 0.77741 0.10954 0.25153 1.00000 0.01054
O41 0.67091 0.32943 0.01879 1.00000 0.01017
O42 0.67071 0.33023 0.48127 1.00000 0.01023
O5 0.58492 0.10079 0.25082 1.00000 0.00920
O6 0.60185 0.02546 0.75058 1.00000 0.01232
O7 0.79802 0.10917 0.74867 1.00000 0.01041
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002318
