/usr/share/avogadro/crystals/oxides/Sc2O3.cif is in avogadro-data 1.2.0-3.
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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://cod.ibt.lt/cod/cif/1/1008928.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008928
_chemical_name_systematic 'Scandium oxide'
_chemical_formula_structural 'Sc2 O3'
_chemical_formula_sum 'O3 Sc2'
_publ_section_title
;
Neutron diffraction studies on scandium orthovanadate and scandium oxide
;
loop_
_publ_author_name
'Milligan, W O'
'Vernon, L W'
'Levy, H A'
'Peterson, S W'
_journal_name_full 'Journal of Physical Chemistry'
_journal_coden_ASTM JPCHAX
_journal_volume 57
_journal_year 1953
_journal_page_first 535
_journal_page_last 537
_cell_length_a 9.79
_cell_length_b 9.79
_cell_length_c 9.79
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 938.3
_cell_formula_units_Z 16
_symmetry_space_group_name_H-M 'I a -3'
_symmetry_Int_Tables_number 206
_symmetry_cell_setting cubic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,-y,1/2-z'
'1/2-x,y,-z'
'-x,1/2-y,z'
'y,z,x'
'-y,1/2-z,x'
'y,-z,1/2-x'
'1/2-y,z,-x'
'z,x,y'
'1/2-z,x,-y'
'-z,1/2-x,y'
'z,-x,1/2-y'
'-x,-y,-z'
'-x,y,1/2+z'
'1/2+x,-y,z'
'x,1/2+y,-z'
'-y,-z,-x'
'y,1/2+z,-x'
'-y,z,1/2+x'
'1/2+y,-z,x'
'-z,-x,-y'
'1/2+z,-x,y'
'z,1/2+x,-y'
'-z,x,1/2+y'
'1/2+x,1/2+y,1/2+z'
'1/2+x,1/2-y,-z'
'-x,1/2+y,1/2-z'
'1/2-x,-y,1/2+z'
'1/2+y,1/2+z,1/2+x'
'1/2-y,-z,1/2+x'
'1/2+y,1/2-z,-x'
'-y,1/2+z,1/2-x'
'1/2+z,1/2+x,1/2+y'
'-z,1/2+x,1/2-y'
'1/2-z,-x,1/2+y'
'1/2+z,1/2-x,-y'
'1/2-x,1/2-y,1/2-z'
'1/2-x,1/2+y,z'
'x,1/2-y,1/2+z'
'1/2+x,y,1/2-z'
'1/2-y,1/2-z,1/2-x'
'1/2+y,z,1/2-x'
'1/2-y,1/2+z,x'
'y,1/2-z,1/2+x'
'1/2-z,1/2-x,1/2-y'
'z,1/2-x,1/2+y'
'1/2+z,x,1/2-y'
'1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sc3+ 3.000
O2- -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sc1 Sc3+ 8 b 0.25 0.25 0.25 1. 0 d
Sc2 Sc3+ 24 d -0.03(1) 0. 0.25 1. 0 d
O1 O2- 48 e 0.385 0.145 0.38 1. 0 d
_cod_database_code 1008928
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