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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003347.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_9003347
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: bht120_6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              405
_journal_page_last               420
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'Al0.789 Ca2 Fe1.211 O5'
_chemical_name_mineral           Brownmillerite
_space_group_IT_number           46
_symmetry_space_group_name_Hall  'I -2b 2'
_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                   5.3569
_cell_length_b                   14.5407
_cell_length_c                   5.5735
_cell_volume                     434.137
_exptl_crystal_density_diffrn    3.811
_[local]_cod_chemical_formula_sum_orig 'Ca2 (Fe1.211 Al.789) O5'
_cod_database_code               9003347
_amcsd_database_code             AMCSD#0003435
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 0.49115 0.10854 0.02705 1.00000 0.00760
FeM 0.00060 0.00000 0.00000 0.79100 0.00470
AlM 0.00060 0.00000 0.00000 0.20900 0.00470
FeT 0.95280 0.25000 0.92900 0.42000 0.00430
AlT 0.95280 0.25000 0.92900 0.58000 0.00430
O1 0.24940 0.98611 0.25300 1.00000 0.00740
O2 0.02280 0.14334 0.06910 1.00000 0.01010
O3 0.61350 0.25000 0.86400 1.00000 0.00830