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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/9/00/57/9005780.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_9005780
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 = 80 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 Fe2.825 H Mn0.175 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                 90.231
_cell_angle_gamma                90
_cell_length_a                   13.0230
_cell_length_b                   8.7994
_cell_length_c                   5.8422
_cell_formula_units_Z            4
_cell_volume                     669.479
_database_code_amcsd             0007362
_diffrn_ambient_temperature      80
_exptl_crystal_density_diffrn    4.054
_cod_original_formula_sum        'Ca (Fe2.825 Mn.175) Si2 O9 H'
_cod_database_code               9005780
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 0.81280 0.36930 0.73640 1.00000 0.02115
FeM11 0.88880 0.05530 0.00880 0.97500 0.00608
MnM11 0.88880 0.05530 0.00880 0.02500 0.00608
FeM12 0.88890 0.04710 0.49200 0.95000 0.00608
MnM12 0.88890 0.04710 0.49200 0.05000 0.00608
FeM2 0.94130 0.74260 0.24370 0.90000 0.00659
MnM2 0.94130 0.74260 0.24370 0.10000 0.00659
Si1 0.96230 0.36620 0.22610 1.00000 0.01013
Si2 0.67840 0.23000 0.25400 1.00000 0.01013
O1 0.00980 0.02910 0.73190 1.00000 0.01279
O21 0.93800 0.27300 0.01390 1.00000 0.01279
O22 0.93430 0.27500 0.48630 1.00000 0.01279
O5 0.58530 0.10280 0.26060 1.00000 0.01279
O6 0.60060 0.02480 0.75250 1.00000 0.01279
O3 0.77810 0.10870 0.25860 1.00000 0.01279
O41 0.66760 0.33070 0.01670 1.00000 0.01279
O42 0.67260 0.33340 0.47700 1.00000 0.01279
O7 0.79560 0.10470 0.73800 1.00000 0.01279
H 0.73750 0.06050 0.74120 1.00000 0.02052
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007362
