#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Ferrite'
loop_
_publ_author_name
'Kahlenberg V'
'Fischer R X'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 12
_journal_year 2000
_journal_page_first 129
_journal_page_last 135
_publ_section_title
;
 Crystal growth and cation distribution in doped dicalcium ferrite
 Ca2(Fe1-xMex)2O5 (Me=Al,Ga)
 Sample: Me = Ga
;
_chemical_formula_sum '(Fe1.445 Ga.555) Ca2 O5'
_cell_length_a 5.420
_cell_length_b 14.721
_cell_length_c 5.599
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 446.732
_symmetry_space_group_name_H-M 'P n m a'
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_Uiso_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