#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002654.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_9002654
loop_
_publ_author_name
'Kahlenberg, V.'
'Shaw, C. S. J.'
'Parise, J. B.'
_publ_section_title
;
 Crystal structure analysis of synthetic Ca4Fe1.5Al17.67O32: A high pressure,
 spinel-related phase
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1477
_journal_page_last               1482
_journal_volume                  86
_journal_year                    2001
_chemical_formula_structural     Ca4Fe1.5Al17.67O32
_chemical_formula_sum            'Al17.499 Ca4 Fe1.501 O32'
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.1847
_cell_length_b                   20.1847
_cell_length_c                   5.6203
_cell_formula_units_Z            4
_cell_volume                     2289.835
_database_code_amcsd             0002743
_exptl_crystal_density_diffrn    3.563
_cod_original_cell_volume        2289.834
_cod_original_formula_sum        'Ca4 Fe1.501 Al17.499 O32'
_cod_database_code               9002654
_amcsd_formula_title             Ca4Fe1.5Al17.67O32
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-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 0.62758 0.02238 0.16030 1.00000 0.01400
FeT1 0.70346 0.25000 0.62500 0.52000 0.01100
AlT1 0.70346 0.25000 0.62500 0.48000 0.01100
FeT2 0.50000 0.00000 0.75000 0.09300 0.01100
AlT2 0.50000 0.00000 0.75000 0.90700 0.01100
AlT3 0.61548 0.89541 0.87160 1.00000 0.00900
AlM1 0.64970 0.17895 0.12850 1.00000 0.00900
AlM2 0.75000 0.10496 0.37500 1.00000 0.00900
FeM3 0.74450 0.95239 0.62610 0.05400 0.01000
AlM3 0.74450 0.95239 0.62610 0.94600 0.01000
FeM4 0.75000 0.10201 0.87500 0.07600 0.01000
AlM4 0.75000 0.10201 0.87500 0.92400 0.01000
O1 0.68600 0.94270 0.36820 1.00000 0.01000
O2 0.75280 0.04410 0.62110 1.00000 0.01000
O3 0.68650 0.94670 0.88220 1.00000 0.01000
O4 0.61580 0.84400 0.12520 1.00000 0.01100
O5 0.61050 0.84820 0.60980 1.00000 0.01200
O6 0.75550 0.17160 0.62790 1.00000 0.01300
O7 0.74800 0.85050 0.60210 1.00000 0.01300
O8 0.55070 0.95140 0.94540 1.00000 0.01600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002743
