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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/9/00/38/9003846.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_9003846
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 = 600 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 Fe0.848 Mg0.919 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                 108.484
_cell_angle_gamma                90
_cell_length_a                   9.7132
_cell_length_b                   8.9469
_cell_length_c                   5.2500
_cell_formula_units_Z            4
_cell_volume                     432.704
_database_code_amcsd             0003970
_exptl_crystal_density_diffrn    3.556
_exptl_crystal_thermal_history   'annealed at T = 700 C for t = 600 min'
_cod_original_formula_sum
'Mg.919 Fe.848 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003846
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 0.01663 0.22767 0.17500 ?
FeM2A 0.25525 0.01663 0.22767 0.60510 ?
CaM2A 0.25525 0.01663 0.22767 0.05990 ?
MnM2A 0.25525 0.01663 0.22767 0.02550 ?
NaM2A 0.25525 0.01663 0.22767 0.00300 ?
CaM2B 0.25429 0.04810 0.25041 0.13140 0.01270
MgM1 0.25043 0.65458 0.23173 0.74350 ?
Fe2+M1 0.25043 0.65458 0.23173 0.22830 ?
Fe3+M1 0.25043 0.65458 0.23173 0.01480 ?
TiM1 0.25043 0.65458 0.23173 0.01010 ?
MnM1 0.25043 0.65458 0.23173 0.00330 ?
SiA 0.04276 0.34055 0.27654 1.00000 ?
SiB 0.54941 0.83740 0.23861 0.98400 ?
AlB 0.54941 0.83740 0.23861 0.01600 ?
O1A 0.86775 0.33830 0.16891 1.00000 ?
O2A 0.12157 0.49940 0.33197 1.00000 ?
O3A 0.10425 0.26129 0.57686 1.00000 ?
O1B 0.37381 0.83674 0.13500 1.00000 ?
O2B 0.62868 0.98753 0.37275 1.00000 ?
O3B 0.60471 0.70902 0.48120 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003970
