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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013713.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_9013713
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
 Locality: Parana, Brazil
 Note: P = 3.649 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_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                 104.11
_cell_angle_gamma                90
_cell_length_a                   9.494
_cell_length_b                   8.818
_cell_length_c                   5.060
_cell_volume                     410.833
_diffrn_ambient_pressure         3.649e+06
_exptl_crystal_density_diffrn    3.791
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013713
loop_
_symmetry_equiv_pos_as_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 0.90640 0.25000 0.25300 0.00980
MgA 0.00000 0.90640 0.25000 0.74700 0.00980
FeB 0.00000 0.27790 0.25000 0.75500 0.01570
MgB 0.00000 0.27790 0.25000 0.12400 0.01570
CaB 0.00000 0.27790 0.25000 0.12100 0.01570
Si 0.29560 0.09050 0.22370 0.99000 0.00810
Al 0.29560 0.09050 0.22370 0.01000 0.00810
O1 0.12160 0.08930 0.14300 1.00000 0.00100
O2 0.37320 0.23950 0.36000 1.00000 0.01200
O3 0.35170 0.04960 0.94500 1.00000 0.01500