#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/17/9011704.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_9011704
loop_
_publ_author_name
'Saw, C. K.'
'Beaudry, B. J.'
'Stassis, C.'
_publ_section_title
;
 Location of deuterium in alpha-scandium
;
_journal_name_full               'Physical Review B - Condensed Matter'
_journal_page_first              7013
_journal_page_last               7017
_journal_paper_doi               10.1103/PhysRevB.27.7013
_journal_volume                  27
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_sum            Sc
_chemical_name_common            Scandium
_chemical_name_mineral           Scandium
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.3088
_cell_length_b                   3.3088
_cell_length_c                   5.2680
_cell_formula_units_Z            2
_cell_volume                     49.948
_database_code_amcsd             0015237
_exptl_crystal_density_diffrn    2.989
_cod_database_code               9011704
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-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 0.00830 0.00830 0.00940 0.00415 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sc 0.33333 0.66667 0.25000 0.00861
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22392
2 AMCSD 0015237
