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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/9/01/37/9013710.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_9013710
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 = 3.167 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           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                 107.82
_cell_angle_gamma                90
_cell_length_a                   9.621
_cell_length_b                   8.827
_cell_length_c                   5.199
_cell_volume                     420.340
_diffrn_ambient_pressure         3.167e+06
_exptl_crystal_density_diffrn    3.705
_cod_original_formula_sum        'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6'
_cod_database_code               9013710
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 0.25090 0.65650 0.22860 0.25300 0.01030
MgA 0.25090 0.65650 0.22860 0.74700 0.01030
FeB 0.25730 0.02190 0.22450 0.75500 0.01200
MgB 0.25730 0.02190 0.22450 0.12400 0.01200
CaB 0.23800 0.03300 0.25600 0.12100 0.03000
SiA 0.04120 0.34170 0.27320 0.99000 0.00990
AlA 0.04120 0.34170 0.27320 0.01000 0.00990
SiB 0.54990 0.83780 0.23320 0.99000 0.00710
AlB 0.54990 0.83780 0.23320 0.01000 0.00710
O1A 0.86760 0.34000 0.17100 1.00000 0.01000
O1B 0.37420 0.83730 0.13100 1.00000 0.00900
O2A 0.12000 0.50350 0.33000 1.00000 0.00900
O2B 0.62590 0.98760 0.37000 1.00000 0.01500
O3A 0.10400 0.26230 0.57300 1.00000 0.02200
O3B 0.60700 0.70590 0.47000 1.00000 0.01500