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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/05/2300586.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2300586
loop_
_publ_author_name
'Woodward, P.M.'
'Baba-Kishi, K.Z.'
_publ_section_title
;
 Crystal structures of the relaxor oxide Pb2 (Sc Ta) O6 in the
 paraelectric and ferroelectric states
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              233
_journal_page_last               242
_journal_volume                  35
_journal_year                    2002
_chemical_formula_sum            'O6 Pb2 Sc Ta'
_chemical_name_systematic        'Pb2 ((Sc Ta) O6)'
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_cell_angle_alpha                89.8488
_cell_angle_beta                 89.8488
_cell_angle_gamma                89.8488
_cell_formula_units_Z            4
_cell_length_a                   8.15231
_cell_length_b                   8.15231
_cell_length_c                   8.15231
_cell_volume                     541.798
_citation_journal_id_ASTM        JACGAR
_cod_data_source_file            Woodward_JACGAR_2002_363.cif
_cod_data_source_block           O6Pb2Sc1Ta1
_cod_original_cell_volume        541.7982
_cod_original_sg_symbol_Hall     'R 3 (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'O6 Pb2 Sc1 Ta1'
_cod_database_code               2300586
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
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
Pb1 Pb+2 0.27 0.27 0.27 1 0.0
O1 O-2 0.24 -0.019 0.002 1 0.0
O6 O-2 0.507 0.7417 -0.016 1 0.0
O3 O-2 0.2526 0.482 0.005 1 0.0
Sc1 Sc+3 0 0 0 0.24 0.0
O8 O-2 0.475 0.499 -0.249 1 0.0
Pb2 Pb+2 0.764 0.764 0.764 1 0.0
Sc3 Sc+3 0.5 0.5 0 0.24 0.0
Pb3 Pb+2 0.274 0.264 0.765 1 0.0
O7 O-2 0.484 0.475 0.2403 1 0.0
Ta3 Ta+5 0.5 0.5 0 0.76 0.0
Pb4 Pb+2 0.255 0.7758 0.755 1 0.0
Sc4 Sc+3 0.5 0 0 0.76 0.0
O5 O-2 0.493 0.25 -0.031 1 0.0
Ta1 Ta+5 0 0 0 0.76 0.0
Sc2 Sc+3 0.5 0.5 0.5 0.76 0.0
O4 O-2 0.739 0.48 -0.014 1 0.0
Ta2 Ta+5 0.5 0.5 0.5 0.24 0.0
Ta4 Ta+5 0.5 0 0 0.24 0.0
O2 O-2 -0.249 -0.026 -0.012 1 0.0
