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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/55/1525596.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_1525596
loop_
_publ_author_name
'Baba-Kishi, K.Z.'
'Knight, K.'
'Woodward, P.M.'
_publ_section_title
;
 The crystal structures of Pb2 Sc Ta O6 and Pb2 Sc Nb O6 in the
 paraelectric and ferroelectric states
;
_journal_name_full               Ferroelectrics
_journal_page_first              21
_journal_page_last               26
_journal_volume                  261
_journal_year                    2001
_chemical_formula_sum            'O6 Pb2 Sc Ta'
_chemical_name_systematic        'Pb2 (Sc Ta O6)'
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'P 3* -2'
_symmetry_space_group_name_H-M   'R 3 m :R'
_cell_angle_alpha                89.881
_cell_angle_beta                 89.881
_cell_angle_gamma                89.881
_cell_formula_units_Z            1
_cell_length_a                   8.15157
_cell_length_b                   8.15157
_cell_length_c                   8.15157
_cell_volume                     541.653
_citation_journal_id_ASTM        FEROA8
_cod_data_source_file            Baba-Kishi_FEROA8_2001_1791.cif
_cod_data_source_block           O6Pb2Sc1Ta1
_cod_original_cell_volume        541.6528
_cod_original_sg_symbol_Hall     'R 3 -2" (-y+z,x+z,-x+y+z)'
_cod_original_formula_sum        'O6 Pb2 Sc1 Ta1'
_cod_database_code               1525596
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
y,x,z
z,y,x
x,z,y
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
Sc1 Sc+3 0 0 0 0.86 0.0
O1 O-2 0.2508 -0.013 -0.013 1 0.0
Ta1 Ta+5 0 0 0 0.14 0.0
Pb1 Pb+2 0.2685 0.2685 0.2685 1 0.0
O2 O-2 0.7437 -0.0094 -0.0094 1 0.0
Pb2 Pb+2 0.7643 0.7643 0.7643 1 0.0
Sc2 Sc+3 0.5039 0.0039 0.0039 0.047 0.0
Ta2 Ta+5 0.5039 0.0039 0.0039 0.287 0.0
