#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/61/9016157.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_9016157
loop_
_publ_author_name
'Vanpeteghem, C. B.'
'Angel, R. J.'
'Zhao, J.'
'Ross, N. L.'
'Redhammer, G. J.'
'Seifert, F.'
_publ_section_title
;
 The effect of oxygen vacancies and aluminium substitution on the
 high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5
 Note: x = 0.55
 Note: P = 1.49 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              493
_journal_page_last               504
_journal_paper_doi               10.1007/s00269-008-0244-4
_journal_volume                  35
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.55 Ca2 Fe1.45 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                   5.361
_cell_length_b                   14.5523
_cell_length_c                   5.5958
_cell_volume                     436.556
_database_code_amcsd             0017772
_exptl_crystal_density_diffrn    3.895
_cod_original_formula_sum        'Ca2 (Fe1.45 Al.55) O5'
_cod_database_code               9016157
loop_
_space_group_symop_operation_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 0.49100 0.10830 0.02610 1.00000 0.00874
FeM 0.00000 0.00000 0.00000 0.87000 0.00722
AlM 0.00000 0.00000 0.00000 0.13000 0.00722
FeT 0.95300 0.25000 0.93000 0.58000 0.00709
AlT 0.95300 0.25000 0.93000 0.42000 0.00709
O1 0.24400 0.98620 0.25600 1.00000 0.00912
O2 0.02600 0.14290 0.06990 1.00000 0.00899
O3 0.61300 0.25000 0.86900 1.00000 0.00887
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017772
