#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003342.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_9003342
_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: bht040_2
;
_chemical_formula_sum 'Ca2 (Fe1.559 Al.441) O5'
_cell_length_a 5.3936
_cell_length_b 14.6476
_cell_length_c 5.5899
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 441.621
_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   0.48477   0.10835   0.02493   1.00000   0.00770
FeM   0.00000   0.00000   0.00000   0.92000   0.00480
AlM   0.00000   0.00000   0.00000   0.08000   0.00480
FeT   0.94805   0.25000   0.93132   0.63900   0.00380
AlT   0.94805   0.25000   0.93132   0.36100   0.00380
O1   0.25890   0.98509   0.24110   1.00000   0.00780
O2   0.02150   0.14220   0.07130   1.00000   0.01010
O3   0.60520   0.25000   0.86860   1.00000   0.00870