#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005441.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_9005441
loop_
_publ_author_name
'Kahlenberg V'
'Fischer R X'
_publ_section_title
;
 Crystal growth and cation distribution in doped dicalcium ferrite
 Ca2(Fe1-xMex)2O5 (Me=Al,Ga)
 Sample: Me = Ga
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              129
_journal_page_last               135
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            '(Fe1.445 Ga.555) Ca2 O5'
_chemical_name_mineral           Ferrite
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.420
_cell_length_b                   14.721
_cell_length_c                   5.599
_cell_volume                     446.732
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_U_iso_or_equiv
Fe 0.50000 0.50000 0.50000 0.87500 0.00350
Ga 0.50000 0.50000 0.50000 0.12500 0.00350
FeT 0.55150 0.25000 0.43260 0.57000 0.00270
GaT 0.55150 0.25000 0.43260 0.43000 0.00270
Ca 0.51800 0.39190 0.97560 1.00000 0.00570
O1 0.47450 0.35860 0.57340 1.00000 0.00680
O2 0.40030 0.25000 0.12600 1.00000 0.00490
O3 0.73870 0.51550 0.76150 1.00000 0.00520
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.00220 0.00650 0.00170 -0.00030 0.00010 0.00040
Ga 0.00220 0.00650 0.00170 -0.00030 0.00010 0.00040
FeT 0.00370 0.00120 0.00270 0.00000 0.00000 0.00000
GaT 0.00370 0.00120 0.00270 0.00000 0.00000 0.00000
Ca 0.00860 0.00360 0.00470 0.00000 0.00110 -0.00100
O1 0.01200 0.00200 0.00620 -0.00100 0.00040 0.00200
O2 0.00440 0.00510 0.00620 0.00000 -0.00260 0.00000
O3 0.00430 0.00810 0.00260 0.00100 -0.00280 -0.00060