#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/38/9003839.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_9003839
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 = 10 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 Ca0.192 Fe0.844 Mg0.922 Mn0.028 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                 108.507
_cell_angle_gamma                90
_cell_length_a                   9.7093
_cell_length_b                   8.9417
_cell_length_c                   5.2479
_cell_formula_units_Z            4
_cell_volume                     432.048
_database_code_amcsd             0003963
_exptl_crystal_density_diffrn    3.559
_exptl_crystal_thermal_history   'annealed at T = 700 C for t = 10 min'
_cod_original_formula_sum
'Mg.922 Fe.844 Ca.192 Mn.028 Na.003 Ti.01 Si1.984 Al.016 O6'
_cod_database_code               9003839
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 0.25517 0.01682 0.22800 0.15190 ?
FeM2A 0.25517 0.01682 0.22800 0.62790 ?
CaM2A 0.25517 0.01682 0.22800 0.06850 ?
MnM2A 0.25517 0.01682 0.22800 0.02560 ?
NaM2A 0.25517 0.01682 0.22800 0.00310 ?
CaM2B 0.25437 0.04897 0.25140 0.12300 0.01195
MgM1 0.25045 0.65467 0.23202 0.77050 ?
Fe2+M1 0.25045 0.65467 0.23202 0.20190 ?
Fe3+M1 0.25045 0.65467 0.23202 0.01460 ?
TiM1 0.25045 0.65467 0.23202 0.01020 ?
MnM1 0.25045 0.65467 0.23202 0.00280 ?
SiA 0.04272 0.34057 0.27610 1.00000 ?
SiB 0.54930 0.83744 0.23878 0.98400 ?
AlB 0.54930 0.83744 0.23878 0.01600 ?
O1A 0.86765 0.33821 0.16831 1.00000 ?
O2A 0.12158 0.49946 0.33211 1.00000 ?
O3A 0.10415 0.26081 0.57561 1.00000 ?
O1B 0.37364 0.83667 0.13486 1.00000 ?
O2B 0.62866 0.98782 0.37207 1.00000 ?
O3B 0.60488 0.70952 0.48188 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003963
