#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/82/9008279.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_9008279
loop_
_publ_author_name
'Sinclair, W.'
'Eggleton, R. A.'
'Ringwood, A. E.'
_publ_section_title
'Crystal synthesis and structure refinement of high-pressure ScAlO3 perovskite'
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              307
_journal_page_last               314
_journal_volume                  149
_journal_year                    1979
_chemical_formula_structural     ScAlO3
_chemical_formula_sum            'Al O3 Sc'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.9355
_cell_length_b                   5.2313
_cell_length_c                   7.2007
_cell_formula_units_Z            4
_cell_volume                     185.915
_database_code_amcsd             0010808
_exptl_crystal_density_diffrn    4.285
_cod_original_formula_sum        'Sc Al O3'
_cod_database_code               9008279
_amcsd_formula_title             ScAlO3
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sc 0.00358 0.00402 0.00578 -0.00033 0.00000 0.00000
Al 0.00271 0.00388 0.00473 -0.00004 0.00016 0.00017
O1 0.00420 0.00499 0.00368 -0.00118 0.00000 0.00000
O2 0.00358 0.00444 0.00604 -0.00052 0.00054 -0.00076
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sc 0.97930 0.07010 0.25000 0.00443
Al 0.00000 0.50000 0.00000 0.00367
O1 0.11960 0.45510 0.25000 0.00431
O2 0.69060 0.30610 0.06110 0.00469
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010808
