#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013712.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_9013712
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 = 3.587 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum            'Al2 Ca0.121 Fe1.008 Mg0.871 O6 Si2'
_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                 104.04
_cell_angle_gamma                90
_cell_length_a                   9.518
_cell_length_b                   8.804
_cell_length_c                   5.056
_cell_volume                     411.018
_diffrn_ambient_pressure         3.587e+06
_exptl_crystal_density_diffrn    4.661
_[local]_cod_chemical_formula_sum_orig 'Fe1.008 Mg.871 Ca.121 (Si2 Al2) O6'
_cod_database_code               9013712
_amcsd_database_code             AMCSD#0005008
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 0.90630 0.25000 0.25300 0.00960
MgA 0.00000 0.90630 0.25000 0.74700 0.00960
FeB 0.00000 0.27750 0.25000 0.75500 0.01500
MgB 0.00000 0.27750 0.25000 0.12400 0.01500
CaB 0.00000 0.27750 0.25000 0.12100 0.01500
Si 0.29570 0.09050 0.22400 1.00000 0.00750
Al 0.29570 0.09050 0.22400 1.00000 0.00750
O1 0.12210 0.08950 0.14310 1.00000 0.01000
O2 0.37410 0.24000 0.35980 1.00000 0.01200
O3 0.35210 0.04850 0.94800 1.00000 0.01500