#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/58/9005884.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_9005884
loop_
_publ_author_name
'Hill, R. J.'
'Jackson, I.'
_publ_section_title
;
 The thermal expansion of ScAlO3 - a silicate perovskite analogue
 Sample: T = 500 C
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              89
_journal_page_last               96
_journal_paper_doi               10.1007/BF00209229
_journal_volume                  17
_journal_year                    1990
_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                   4.9597
_cell_length_b                   5.2471
_cell_length_c                   7.2353
_cell_formula_units_Z            4
_cell_volume                     188.292
_database_code_amcsd             0007466
_diffrn_ambient_temperature      773.15
_exptl_crystal_density_diffrn    4.231
_cod_original_formula_sum        'Sc Al O3'
_cod_database_code               9005884
_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 0.97860 0.06900 0.25000 0.00950
Al 0.50000 0.00000 0.50000 0.00317
O1 0.12830 0.44430 0.25000 0.00760
O2 0.69090 0.30480 0.06310 -0.00241
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007466
