#------------------------------------------------------------------------------
#$Date: 2010-06-10 19:56:54 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013708.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_9013708
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 = 0.984 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              300
_journal_page_last               311
_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           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                 108.38
_cell_angle_gamma                90
_cell_length_a                   9.701
_cell_length_b                   8.887
_cell_length_c                   5.226
_cell_volume                     427.564
_diffrn_ambient_pressure         9.84e+05
_exptl_crystal_density_diffrn    3.642
_[local]_cod_chemical_formula_sum_orig
'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013708
_amcsd_database_code             AMCSD#0005004
loop_
_symmetry_equiv_pos_as_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
FeA 0.25200 0.65600 0.23280 0.25300 0.01150
MgA 0.25200 0.65600 0.23280 0.74700 0.01150
FeB 0.25590 0.02060 0.22800 0.75500 0.01400
MgB 0.25590 0.02060 0.22800 0.12400 0.01400
CaB 0.24800 0.01600 0.28100 0.12100 0.03000
SiA 0.04280 0.34110 0.27470 0.99000 0.01060
AlA 0.04280 0.34110 0.27470 0.01000 0.01060
SiB 0.54890 0.83700 0.23750 0.99000 0.00880
AlB 0.54890 0.83700 0.23750 0.01000 0.00880
O1A 0.87000 0.34090 0.17000 1.00000 0.01000
O1B 0.37200 0.83750 0.13200 1.00000 0.01000
O2A 0.12300 0.49990 0.33300 1.00000 0.00900
O2B 0.62700 0.98900 0.36800 1.00000 0.01900
O3A 0.10500 0.26000 0.57600 1.00000 0.02100
O3B 0.60600 0.71100 0.47800 1.00000 0.01700