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#$Date: 2015-09-28 14:47:01 +0100 (Mon, 28 Sep 2015) $
#$Revision: 158774 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/27/1532788.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_1532788
loop_
_publ_author_name
'Wontcheu, J.'
'Schleid, T.'
_publ_section_title
;
 Sc2 Se3 O9: Scandium(III) oxoselenate(IV) according to Sc2 (Se O3)3 with
 a hexagonal "lone-pair" channel structure
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1463
_journal_page_last               1465
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'O9 Sc2 Se3'
_chemical_name_systematic        'Sc2 (Se O3)3'
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   8.1428
_cell_length_b                   8.1428
_cell_length_c                   7.6456
_cell_volume                     439.025
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Wontcheu_ZAACAB_2003_1060.cif
_cod_data_source_block           O9Sc2Se3
_cod_original_cell_volume        439.0255
_cod_database_code               1532788
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Se1 Se+4 0.30016 0.0322 0.25 1 0.0
Sc1 Sc+3 0.3333 0.6667 0.044 1 0.0
O1 O-2 0.1272 0.504 0.25 1 0.0
O2 O-2 0.4185 0.1664 0.0796 1 0.0