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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003341.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_9003341
_chemical_name 'Brownmillerite'
loop_
_publ_author_name
'Redhammer G J'
'Tippelt G'
'Roth G'
'Amthauer G'
_journal_name_full "American Mineralogist"
_journal_volume 89
_journal_year 2004
_journal_page_first 405
_journal_page_last 420
_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: bht035_1
;
_chemical_formula_sum 'Ca2 (Fe1.592 Al.408) O5'
_cell_length_a 5.3986
_cell_length_b 14.6631
_cell_length_c 5.5910
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 442.585
_symmetry_space_group_name_H-M 'P n m a'
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_Uiso_or_equiv
Ca   0.48454   0.10834   0.02498   1.00000   0.00790
FeM   0.00000   0.00000   0.00000   0.90600   0.00480
AlM   0.00000   0.00000   0.00000   0.09400   0.00480
FeT   0.94803   0.25000   0.93142   0.68600   0.00410
AlT   0.94803   0.25000   0.93142   0.31400   0.00410
O1   0.25890   0.98498   0.24120   1.00000   0.00770
O2   0.02200   0.14226   0.07130   1.00000   0.01010
O3   0.60450   0.25000   0.86870   1.00000   0.00880