#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003344.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9003344
loop_
_publ_author_name
'Redhammer G J'
'Tippelt G'
'Roth G'
'Amthauer G'
_publ_section_title
;
 Structural variations in the brownmillerite series Ca2(Fe2-xAlx)O5:
 Single-crystal X-ray diffraction at 25 deg C and high temperature
 X-ray powder diffraction (25 C <= T <= 1000 C)
 Sample: bht55_1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              405
_journal_page_last               420
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Ca2 (Fe1.448 Al.552) O5'
_chemical_name_mineral           Brownmillerite
_symmetry_space_group_name_H-M   'I 2 m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3808
_cell_length_b                   14.6131
_cell_length_c                   5.5911
_cell_volume                     439.629
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2+y,-z
1/2+x,+y,1/2-z
x,1/2-y,z
1/2+x,-y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-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
Ca 0.49099 0.10817 0.02643 1.00000 0.00640
FeM 0.00101 0.00000 0.00000 0.86200 0.00320
AlM 0.00101 0.00000 0.00000 0.13800 0.00320
FeT 0.95260 0.25000 0.92990 0.58600 0.00270
AlT 0.95260 0.25000 0.92990 0.41400 0.00270
O1 0.25000 0.98580 0.25320 1.00000 0.00610
O2 0.02470 0.14270 0.06990 1.00000 0.00890
O3 0.60970 0.25000 0.86850 1.00000 0.00740