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#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/57/9005781.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_9005781
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 = 150 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 Fe2.8 H Mn0.2 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                 90.233
_cell_angle_gamma                90
_cell_length_a                   13.0244
_cell_length_b                   8.8006
_cell_length_c                   5.8445
_cell_formula_units_Z            4
_cell_volume                     669.906
_database_code_amcsd             0007363
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    4.051
_cod_original_formula_sum        'Ca (Fe2.8 Mn.2) Si2 O9 H'
_cod_database_code               9005781
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 0.81410 0.36830 0.74890 1.00000 0.03154
FeM11 0.88830 0.05200 0.01010 0.92500 0.00836
MnM11 0.88830 0.05200 0.01010 0.07500 0.00836
FeM12 0.89040 0.05020 0.48910 0.97500 0.00836
MnM12 0.89040 0.05020 0.48910 0.02500 0.00836
FeM2 0.94140 0.74440 0.24960 0.90000 0.00684
MnM2 0.94140 0.74440 0.24960 0.10000 0.00684
Si1 0.95960 0.36750 0.24260 1.00000 0.01317
Si2 0.67730 0.22960 0.24710 1.00000 0.01317
O1 0.00660 0.02620 0.73190 1.00000 0.01849
O21 0.93760 0.27270 0.01170 1.00000 0.01849
O22 0.93330 0.27310 0.48560 1.00000 0.01849
O5 0.58550 0.10360 0.25840 1.00000 0.01849
O6 0.60020 0.02710 0.75200 1.00000 0.01849
O3 0.77760 0.10780 0.25620 1.00000 0.01849
O41 0.66840 0.33120 0.01620 1.00000 0.01849
O42 0.67210 0.33110 0.47890 1.00000 0.01849
O7 0.79610 0.10600 0.74250 1.00000 0.01849
H 0.73770 0.06070 0.73780 1.00000 0.02584
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007363
