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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/9/00/38/9003844.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_9003844
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.35, annealed at T = 700 C for t = 180 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 Mg0.917 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                 108.479
_cell_angle_gamma                90
_cell_length_a                   9.7104
_cell_length_b                   8.9417
_cell_length_c                   5.2476
_cell_formula_units_Z            4
_cell_volume                     432.143
_database_code_amcsd             0003968
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_thermal_history   'annealed at T = 700 C for t = 180 min'
_cod_original_formula_sum
'Mg.917 Fe.851 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003844
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 0.25525 0.01669 0.22787 0.17470 ?
FeM2A 0.25525 0.01669 0.22787 0.60610 ?
CaM2A 0.25525 0.01669 0.22787 0.06490 ?
MnM2A 0.25525 0.01669 0.22787 0.02550 ?
NaM2A 0.25525 0.01669 0.22787 0.00300 ?
CaM2B 0.25433 0.04896 0.25005 0.12580 0.01169
MgM1 0.25042 0.65460 0.23177 0.74220 ?
Fe2+M1 0.25042 0.65460 0.23177 0.22940 ?
Fe3+M1 0.25042 0.65460 0.23177 0.01510 ?
TiM1 0.25042 0.65460 0.23177 0.01000 ?
MnM1 0.25042 0.65460 0.23177 0.00330 ?
SiA 0.04275 0.34056 0.27644 1.00000 ?
SiB 0.54936 0.83746 0.23865 0.98400 ?
AlB 0.54936 0.83746 0.23865 0.01600 ?
O1A 0.86767 0.33827 0.16869 1.00000 ?
O2A 0.12164 0.49946 0.33221 1.00000 ?
O3A 0.10421 0.26134 0.57696 1.00000 ?
O1B 0.37356 0.83674 0.13495 1.00000 ?
O2B 0.62887 0.98755 0.37273 1.00000 ?
O3B 0.60480 0.70911 0.48096 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003968
