#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005478.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_9005478
loop_
_publ_author_name
'Kahlenberg, V.'
_publ_section_title
;
 On the Al/Fe substitution in iron doped monocalcium
 aluminate - the crystal structure of CaAl1.8Fe0.2O4
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              403
_journal_page_last               410
_journal_paper_doi               10.1127/0935-1221/01/0013-0403
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_structural     CaAl1.8Fe0.2O4
_chemical_formula_sum            'Al1.817 Ca Fe0.183 O4'
_chemical_name_mineral           Krotite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.21
_cell_angle_gamma                90
_cell_length_a                   8.758
_cell_length_b                   8.112
_cell_length_c                   15.311
_cell_formula_units_Z            12
_cell_volume                     1087.761
_database_code_amcsd             0006865
_exptl_crystal_density_diffrn    2.992
_cod_original_formula_sum        'Ca (Al1.817 Fe.183) O4'
_cod_database_code               9005478
loop_
_space_group_symop_operation_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_U_iso_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
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006865
