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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/9/00/38/9003865.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_9003865
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 = 25 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 Fe0.849 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                 108.491
_cell_angle_gamma                90
_cell_length_a                   9.7086
_cell_length_b                   8.9436
_cell_length_c                   5.2464
_cell_formula_units_Z            4
_cell_volume                     432.026
_database_code_amcsd             0003989
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_thermal_history   'annealed at T = 750 C for t = 25 min'
_cod_original_formula_sum
'Mg.919 Fe.849 Ca.191 Mn.029 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003865
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 0.25534 0.01708 0.22787 0.18090 ?
FeM2A 0.25534 0.01708 0.22787 0.59980 ?
CaM2A 0.25534 0.01708 0.22787 0.09180 ?
MnM2A 0.25534 0.01708 0.22787 0.02540 ?
NaM2A 0.25534 0.01708 0.22787 0.00300 ?
CaM2B 0.25381 0.05220 0.25043 0.09910 0.01222
MgM1 0.25045 0.65455 0.23136 0.73780 ?
Fe2+M1 0.25045 0.65455 0.23136 0.23390 ?
Fe3+M1 0.25045 0.65455 0.23136 0.01480 ?
TiM1 0.25045 0.65455 0.23136 0.01010 ?
MnM1 0.25045 0.65455 0.23136 0.00340 ?
SiA 0.04278 0.34054 0.27715 1.00000 ?
SiB 0.54949 0.83744 0.23844 0.98400 ?
AlB 0.54949 0.83744 0.23844 0.01600 ?
O1A 0.86764 0.33835 0.16909 1.00000 ?
O2A 0.12162 0.49931 0.33196 1.00000 ?
O3A 0.10419 0.26187 0.57790 1.00000 ?
O1B 0.37367 0.83671 0.13438 1.00000 ?
O2B 0.62902 0.98726 0.37313 1.00000 ?
O3B 0.60487 0.70912 0.48058 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003989
