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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002389.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_9002389
loop_
_publ_author_name
'Kahlenberg V'
'Fischer R X'
'Shaw C S J'
_publ_section_title
;
 Rietveld analysis of dicalcium aluminate (Ca2Al2O5) -
 A new high pressure phase with the Brownmillerite type structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1061
_journal_page_last               1065
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Al2 Ca2 O5'
_chemical_name_mineral           Ca2Al2O5
_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                   5.2281
_cell_length_b                   14.4686
_cell_length_c                   5.4004
_cell_volume                     408.504
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_U_iso_or_equiv
Al1 0.50000 0.50000 0.50000 0.01051
Al2 0.44870 0.25000 0.57330 0.00532
Ca 0.49370 0.60790 0.97700 0.00811
O1 0.52230 0.35700 0.44320 0.01089
O2 0.61000 0.25000 0.86150 0.01343
O3 0.25900 0.50900 0.25600 0.01013
_cod_database_code 9002389