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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013716.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_9013716
loop_
_publ_author_name
'Alvaro, M.'
'Nestola, F.'
'Ballaran, T. B.'
'Camara, F.'
'Domeneghetti, M. C.'
'Tazzoli, V.'
_publ_section_title
;
 High-pressure phase transition of a natural pigeonite
 Note: P = 9.405 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_paper_doi               10.2138/am.2010.3175
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Parana, Brazil'
_chemical_formula_sum            'Al0.02 Ca0.121 Fe1.008 Mg0.871 O6 Si1.98'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.09
_cell_angle_gamma                90
_cell_length_a                   9.366
_cell_length_b                   8.682
_cell_length_c                   4.974
_cell_volume                     393.954
_database_code_amcsd             0005013
_diffrn_ambient_pressure         9.405e+06
_exptl_crystal_density_diffrn    3.953
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013716
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
FeA 0.00000 0.90800 0.25000 0.25300 0.01100
MgA 0.00000 0.90800 0.25000 0.74700 0.01100
FeB 0.00000 0.28050 0.25000 0.75500 0.01400
MgB 0.00000 0.28050 0.25000 0.12400 0.01400
CaB 0.00000 0.28050 0.25000 0.12100 0.01400
Si 0.29540 0.09110 0.21880 0.99000 0.00830
Al 0.29540 0.09110 0.21880 0.01000 0.00830
O1 0.12170 0.08900 0.13900 1.00000 0.00700
O2 0.37320 0.24280 0.36100 1.00000 0.01000
O3 0.35200 0.05230 0.93500 1.00000 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005013