#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/65/9006581.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_9006581
loop_
_publ_author_name
'Ross, N. L.'
_publ_section_title
;
 High pressure study of ScAlO3 perovskite
 Sample: P = 2.58 GPa
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              597
_journal_page_last               602
_journal_paper_doi               10.1007/s002690050153
_journal_volume                  25
_journal_year                    1998
_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                   4.9192
_cell_length_b                   5.2155
_cell_length_c                   7.1684
_cell_formula_units_Z            4
_cell_volume                     183.913
_database_code_amcsd             0008163
_diffrn_ambient_pressure         2.58e+06
_exptl_crystal_density_diffrn    4.332
_cod_original_formula_sum        'Sc Al O3'
_cod_database_code               9006581
_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sc 0.97980 0.07030 0.25000 0.00785
Al 0.00000 0.50000 0.00000 0.00646
O1 0.12050 0.45490 0.25000 0.00785
O2 0.69120 0.30660 0.06070 0.00811
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008163
