#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/58/9005872.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_9005872
loop_
_publ_author_name
'Ghose, S.'
'Tsukimura, K.'
'Hatch, D. M.'
_publ_section_title
;
 Phase transitions in ilvaite, a mixed-valence iron silicate
 II. A single-crystal X-ray diffraction study and Landau theory of the
 monoclinic to orthorhombic phase transition induced by charge delocalization
 Sample: T = 320 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              483
_journal_page_last               496
_journal_volume                  16
_journal_year                    1989
_chemical_formula_sum            'Ca Fe3 H 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                 90.244
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0398
_cell_length_b                   8.8217
_cell_length_c                   5.8644
_cell_volume                     674.595
_database_code_amcsd             0007454
_diffrn_ambient_temperature      320
_exptl_crystal_density_diffrn    4.025
_cod_original_formula_sum        'Fe3 Ca Si2 O9 H'
_cod_database_code               9005872
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
FeAo 0.89024 0.05003 0.00716 0.00790 Fe 0
FeAm 0.89007 0.05154 0.49299 0.00760 Fe 0
FeB 0.94058 0.73980 0.24900 0.00850 Fe 0
Ca 0.81289 0.37050 0.75215 0.00860 Ca 0
Si1 0.95949 0.36835 0.24943 0.00600 Si 0
Si2 0.67946 0.22724 0.25129 0.00590 Si 0
O1 0.00994 0.02927 0.74147 0.01080 O 0
O2o 0.93690 0.27210 0.01664 0.00840 O 0
O2m 0.93553 0.27220 0.48305 0.00800 O 0
O3 0.77724 0.10954 0.25435 0.00940 O 0
O4o 0.67128 0.32886 0.01924 0.00890 O 0
O4m 0.67086 0.33099 0.48207 0.00900 O 0
O5 0.58489 0.10080 0.25203 0.00820 O 0
O6 0.60183 0.02472 0.75188 0.01120 O 0
O-H7 0.79822 0.10942 0.74629 0.00860 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:25+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:03+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH7' -> 'O-H7'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007454
