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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/57/9005779.cif $
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#
# 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_9005779
loop_
_publ_author_name
'Ghose, S.'
'Hewat, A. W.'
'Marezio, M.'
_publ_section_title
;
 A neutron powder diffraction study of the crystal and
 magnetic structures of ilvaite from 305 K to 5 K - a mixed
 valence iron silicate with an electronic transition
 Sample: T = 5 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              67
_journal_page_last               74
_journal_paper_doi               10.1007/BF00308007
_journal_volume                  11
_journal_year                    1984
_chemical_formula_sum            'Ca Fe2.925 H Mn0.075 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                 90.234
_cell_angle_gamma                90
_cell_length_a                   13.0229
_cell_length_b                   8.7977
_cell_length_c                   5.8428
_cell_formula_units_Z            4
_cell_volume                     669.413
_database_code_amcsd             0007361
_diffrn_ambient_temperature      5
_exptl_crystal_density_diffrn    4.056
_cod_original_formula_sum        'Ca Fe2.925 Mn.075 Si2 O9 H'
_cod_database_code               9005779
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 0.81340 0.37050 0.73130 1.00000 0.02406
FeM11 0.88900 0.05540 0.01010 1.00000 0.00608
FeM12 0.88960 0.04700 0.49440 1.00000 0.00608
FeM2 0.94100 0.74380 0.24160 0.92500 0.00798
MnM2 0.94100 0.74380 0.24160 0.07500 0.00798
Si1 0.96490 0.36810 0.22230 1.00000 0.00709
Si2 0.67920 0.22910 0.25610 1.00000 0.00709
O1 0.01020 0.02850 0.73390 1.00000 0.01140
O21 0.93790 0.27310 0.01110 1.00000 0.01140
O22 0.93390 0.27250 0.48530 1.00000 0.01140
O5 0.58570 0.10300 0.26070 1.00000 0.01140
O6 0.60040 0.02600 0.75260 1.00000 0.01140
O3 0.77840 0.10860 0.26390 1.00000 0.01140
O41 0.66700 0.32800 0.01590 1.00000 0.01140
O42 0.67160 0.33680 0.47900 1.00000 0.01140
O7 0.79770 0.10510 0.73810 1.00000 0.01140
H 0.73360 0.06100 0.73860 1.00000 0.01874
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007361
