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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/9/00/38/9003867.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_9003867
loop_
_publ_author_name
'Domeneghetti, M. C.'
'Zema, M.'
'Tazzoli, V.'
_publ_section_title
;
 Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite
 Sample: N.13, annealed at T = 750 C for t = 100 min
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.2138/am.2005.1773
_journal_volume                  90
_journal_year                    2005
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum
'Al0.016 Ca0.191 Fe0.851 Mg0.915 Mn0.029 Na0.003 O6 Si1.984 Ti0.01'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.468
_cell_angle_gamma                90
_cell_length_a                   9.7103
_cell_length_b                   8.9444
_cell_length_c                   5.2490
_cell_formula_units_Z            4
_cell_volume                     432.412
_database_code_amcsd             0003991
_exptl_crystal_density_diffrn    3.560
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 100 min'
_cod_original_formula_sum
'Mg.915 Fe.851 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003867
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
MgM2A 0.25543 0.01660 0.22733 0.18400 ?
FeM2A 0.25543 0.01660 0.22733 0.59620 ?
CaM2A 0.25543 0.01660 0.22733 0.05850 ?
MnM2A 0.25543 0.01660 0.22733 0.02560 ?
NaM2A 0.25543 0.01660 0.22733 0.00290 ?
CaM2B 0.25412 0.04727 0.24877 0.13270 0.01429
MgM1 0.25047 0.65451 0.23128 0.73140 ?
Fe2+M1 0.25047 0.65451 0.23128 0.24020 ?
Fe3+M1 0.25047 0.65451 0.23128 0.01490 ?
TiM1 0.25047 0.65451 0.23128 0.01000 ?
MnM1 0.25047 0.65451 0.23128 0.00360 ?
SiA 0.04281 0.34057 0.27730 1.00000 ?
SiB 0.54954 0.83739 0.23841 0.98400 ?
AlB 0.54954 0.83739 0.23841 0.01600 ?
O1A 0.86771 0.33834 0.16951 1.00000 ?
O2A 0.12160 0.49934 0.33179 1.00000 ?
O3A 0.10399 0.26208 0.57818 1.00000 ?
O1B 0.37373 0.83678 0.13450 1.00000 ?
O2B 0.62889 0.98728 0.37294 1.00000 ?
O3B 0.60470 0.70910 0.48035 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003991
