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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/23/9002389.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_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_structural     Ca2Al2O5
_chemical_formula_sum            'Al2 Ca2 O5'
_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                   5.2281
_cell_length_b                   14.4686
_cell_length_c                   5.4004
_cell_volume                     408.504
_exptl_crystal_density_diffrn    3.481
_cod_database_code               9002389
_amcsd_database_code             AMCSD#0002472
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