#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005478.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_9005478
_chemical_name 'CaAl1.8Fe0.2O4'
loop_
_publ_author_name
'Kahlenberg V'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 13
_journal_year 2001
_journal_page_first 403
_journal_page_last 410
_publ_section_title
;
 On the Al/Fe substitution in iron doped monocalcium
 aluminate - the crystal structure of CaAl1.8Fe0.2O4
;
_chemical_formula_sum 'Ca (Al1.817 Fe.183) O4'
_cell_length_a 8.758
_cell_length_b 8.112
_cell_length_c 15.311
_cell_angle_alpha 90
_cell_angle_beta 90.21
_cell_angle_gamma 90
_cell_volume 1087.761
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+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
Ca1   0.24010   0.03520   0.08910   1.00000   0.01130
Ca2   0.26810   0.46970   0.07160   1.00000   0.01370
Ca3   0.73960   0.52820   0.24700   1.00000   0.01870
AlT1   0.42360   0.32700   0.23840   0.92600   0.00780
FeT1   0.42360   0.32700   0.23840   0.07400   0.00780
AlT2   0.41970   0.72610   0.23320   0.90400   0.00840
FeT2   0.41970   0.72610   0.23320   0.09600   0.00840
AlT3   0.59830   0.82900   0.07810   0.89800   0.00760
FeT3   0.59830   0.82900   0.07810   0.10200   0.00760
AlT4   0.61200   0.22220   0.08090   0.91100   0.00900
FeT4   0.61200   0.22220   0.08090   0.08900   0.00900
AlT5   0.93580   0.72940   0.09150   0.88700   0.00750
FeT5   0.93580   0.72940   0.09150   0.11300   0.00750
AlT6   0.93880   0.33440   0.09220   0.92400   0.00830
FeT6   0.93880   0.33440   0.09220   0.07600   0.00830
O1   0.07750   0.23960   0.02400   1.00000   0.01210
O2   0.01770   0.53120   0.11140   1.00000   0.01690
O3   0.05500   0.86670   0.14870   1.00000   0.01610
O4   0.24760   0.24470   0.20250   1.00000   0.01410
O5   0.43390   0.25880   0.02740   1.00000   0.01390
O6   0.43050   0.85550   0.14060   1.00000   0.01550
O7   0.43410   0.52490   0.18780   1.00000   0.01820
O8   0.58470   0.22700   0.19580   1.00000   0.01680
O9   0.67950   0.02340   0.05420   1.00000   0.01680
O10   0.75520   0.35980   0.04650   1.00000   0.01690
O11   0.74620   0.72760   0.13490   1.00000   0.01580
O12   0.91930   0.24650   0.19720   1.00000   0.01540