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#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016628.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_9016628
loop_
_publ_author_name
'Vanpeteghem, C. B.'
'Angel, R. J.'
'Zhao, J.'
'Ross, N. L.'
'Redhammer, G. J.'
'Seifert, F.'
_publ_section_title
;
 The effect of oxygen vacancies and aluminium substitution on the
 high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5
 Note: x = 0.0
 Note: P = 3.863 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              493
_journal_page_last               504
_journal_volume                  35
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_name_mineral           Brownmillerite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3744
_cell_length_b                   14.6175
_cell_length_c                   5.5526
_cell_volume                     436.214
_database_code_amcsd             0017761
_exptl_crystal_density_diffrn    4.139
_cod_database_code               9016628
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-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_U_iso_or_equiv
Ca 0.48080 0.10800 0.02230 0.00836
FeM 0.00000 0.00000 0.00000 0.00456
FeT 0.94590 0.25000 0.93490 0.00557
O1 0.26210 0.98500 0.23720 0.00621
O2 0.02500 0.13970 0.07340 0.01127
O3 0.59550 0.25000 0.87460 0.00836