#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/33/9003350.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_9003350
loop_
_publ_author_name
'Redhammer, G. J.'
'Tippelt, G.'
'Roth, G.'
'Amthauer, G.'
_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: bht110n1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              405
_journal_page_last               420
_journal_volume                  89
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al0.986 Ca2 Fe1.014 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                   5.3369
_cell_length_b                   14.4945
_cell_length_c                   5.5548
_cell_volume                     429.695
_cell_formula_units_Z            4
_database_code_amcsd             0003439
_exptl_crystal_density_diffrn    3.762
_cod_original_formula_sum        'Ca2 (Fe1.014 Al.986) O5'
_cod_database_code               9003350
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 0.49140 0.10852 0.02709 1.00000 0.00640
FeM 0.00040 0.00000 0.00000 0.73300 0.00360
AlM 0.00040 0.00000 0.00000 0.26700 0.00360
FeT 0.95260 0.25000 0.92780 0.28100 0.00250
AlT 0.95260 0.25000 0.92780 0.71900 0.00250
O1 0.24860 0.98640 0.25190 1.00000 0.00610
O2 0.02030 0.14400 0.06740 1.00000 0.00950
O3 0.61720 0.25000 0.86080 1.00000 0.00630
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003439
