#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002239.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_9002239
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
_publ_section_title
;
 Structural adjustments induced by heat treatment in ilvaite
 Sample: RM at T = 615 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 H 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                   13.012
_cell_length_b                   8.801
_cell_length_c                   5.850
_cell_formula_units_Z            4
_cell_volume                     669.934
_database_code_amcsd             0002323
_diffrn_ambient_temperature      888.15
_exptl_crystal_density_diffrn    4.011
_cod_original_formula_sum        'Ca Fe2.81 Mg.06 Al.08 Mn.05 Si2 H O9'
_cod_database_code               9002239
loop_
_space_group_symop_operation_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 0.81437 0.37215 0.75000 1.00000 0.00880
Fe1 0.88933 0.05276 0.00182 0.93000 0.00750
Mg1 0.88933 0.05276 0.00182 0.03000 0.00750
Al1 0.88933 0.05276 0.00182 0.04000 0.00750
Fe2 0.93779 0.73957 0.25000 0.95000 0.00779
Mn2 0.93779 0.73957 0.25000 0.05000 0.00779
Si1 0.96151 0.36769 0.25000 1.00000 0.00573
Si2 0.68148 0.22939 0.25000 1.00000 0.00576
H 0.76290 0.05490 0.75000 1.00000 0.11500
O1 0.01277 0.02720 0.75000 1.00000 0.01215
O2 0.93804 0.27138 0.01656 1.00000 0.00855
O3 0.77963 0.11118 0.25000 1.00000 0.00752
O4 0.67208 0.33193 0.01836 1.00000 0.00826
O5 0.58682 0.10303 0.25000 1.00000 0.00818
O6 0.59924 0.02467 0.75000 1.00000 0.01283
O7 0.80151 0.11156 0.75000 1.00000 0.01056
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002323
