#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017211.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_9017211
loop_
_publ_author_name
'Sharygin, V. V.'
'Lazic, B.'
'Armbruster, T. M.'
'Murashko, M. N.'
'Wirth, R.'
'Galuskina, I. O.'
'Galuskin, E. V.'
'Vapnik, Y.'
'Britvin, S. N.'
'Logvinova, A. M.'
_publ_section_title
;
 Shulamitite Ca3TiFe3+AlO8 - a new perovskite-related mineral from Hatrurim Basin, Israel
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              97
_journal_page_last               111
_journal_volume                  25
_journal_year                    2013
_chemical_compound_source        'Hatrurim Basin, Israel'
_chemical_formula_sum            'Al0.824 Ca3 Fe1.176 O8 Ti'
_chemical_name_mineral           Shulamitite
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.4200
_cell_length_b                   11.064
_cell_length_c                   5.5383
_cell_formula_units_Z            2
_cell_volume                     332.115
_database_code_amcsd             0019802
_exptl_crystal_density_diffrn    3.840
_cod_data_source_file            inputs/fixed/downloads/08/08580.cif
_cod_data_source_block           08580
_cod_original_formula_sum        'Ca3 (Ti Fe1.176 Al.824) O8'
_cod_database_code               9017211
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,z
-x,y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,y,-z
1/2-x,-y,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 -0.25000 0.31440 0.27827 1.00000 0.01260
Ca2 0.25000 0.00000 -0.26630 1.00000 0.01390
Ti 0.25000 0.17018 0.23942 0.50000 0.00620
Fe 0.25000 0.17018 0.23942 0.40000 0.00620
Al 0.25000 0.17018 0.23942 0.10000 0.00620
Al2 0.19980 0.50000 0.17940 0.31200 0.00640
Fe2 0.19980 0.50000 0.17940 0.18800 0.00640
O1 0.25000 0.35990 0.32140 1.00000 0.01830
O2 0.13620 0.50000 -0.11100 0.50000 0.01480
O3 0.00000 0.15210 0.50000 1.00000 0.01180
O4 0.25000 0.00000 0.17220 1.00000 0.01300
O5 0.00000 0.20230 0.00000 1.00000 0.01430
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019802
