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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/9/00/30/9003062.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_9003062
loop_
_publ_author_name
'Camara, F.'
'Carpenter, M. A.'
'Domeneghetti, M. C.'
'Tazzoli, V.'
_publ_section_title
;
 Coupling between non-convergent ordering and transition temperature
 in the C2/c - P2_1/c phase transition in pigeonite
 Sample: BTS-308 n.17-5, after heating at 850 deg C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1115
_journal_page_last               1128
_journal_volume                  88
_journal_year                    2003
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Ca0.179 Fe0.85 Mg0.921 Mn0.027 O6 Si2'
_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                 108.49
_cell_angle_gamma                90
_cell_length_a                   9.711
_cell_length_b                   8.944
_cell_length_c                   5.249
_cell_formula_units_Z            4
_cell_volume                     432.369
_database_code_amcsd             0003151
_exptl_crystal_density_diffrn    3.544
_exptl_crystal_thermal_history   'after heating at 850 deg C'
_cod_original_formula_sum        'O6 Si2 Mg.921 Fe.85 Mn.027 Ca.179'
_cod_database_code               9003062
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
O1A -0.13240 0.33850 0.17100 1.00000 0.00800
O1b 0.37380 0.83710 0.13340 1.00000 0.00800
O2A 0.12160 0.49950 0.33070 1.00000 0.01000
O2B 0.62870 0.98750 0.37290 1.00000 0.01400
O3A 0.10410 0.23690 0.08020 1.00000 0.01400
O3B 0.60470 0.70890 0.48000 1.00000 0.01200
SiA 0.04260 0.34040 0.27830 1.00000 0.00600
SiB 0.54970 0.83720 0.23790 1.00000 0.00600
MgM1 0.25040 0.65450 0.23040 0.69000 0.00700
FeM1 0.25040 0.65450 0.23040 0.27840 0.00700
MnM1 0.25040 0.65450 0.23040 0.00870 0.00700
CaM2 0.25540 0.01910 0.22820 0.17870 0.01100
MgM2 0.25540 0.01910 0.22820 0.23100 0.01100
FeM2 0.25540 0.01910 0.22820 0.57200 0.01100
MnM2 0.25540 0.01910 0.22820 0.01830 0.01100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003151
