#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/10/1531052.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_1531052
loop_
_publ_author_name
'Abrahams, S.C.'
'Buehler, E.'
'Hamilton, W.C.'
'la Placa, S.J.'
_publ_section_title
;
 Ferroelectric lithium tantalate - III. Temperature dependence of the
 structure in the ferroelectric phase and the paraelectric structure at
 940 K
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              521
_journal_page_last               532
_journal_volume                  34
_journal_year                    1973
_chemical_formula_sum            'Li O3 Ta'
_chemical_name_systematic        'Li (Ta O3)'
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.2203
_cell_length_b                   5.2203
_cell_length_c                   13.7631
_cell_volume                     324.816
_citation_journal_id_ASTM        JPCSAW
_cod_data_source_file            Abrahams_JPCSAW_1973_684.cif
_cod_data_source_block           Li1O3Ta1
_cod_original_cell_volume        324.8163
_cod_original_formula_sum        'Li1 O3 Ta1'
_cod_database_code               1531052
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z+1/2
-x,-x+y,-z+1/2
x-y,-y,-z+1/2
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z-1/2
x,x-y,z-1/2
-x+y,y,z-1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+5/6
-x+2/3,-x+y+1/3,-z+5/6
x-y+2/3,-y+1/3,-z+5/6
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z-1/6
x+2/3,x-y+1/3,z-1/6
-x+y+2/3,y+1/3,z-1/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+1/6
x+1/3,x-y+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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
Li1 Li+1 0 0 0.2772 0.25 0.0
Ta1 Ta+5 0 0 0 1 0.0
O1 O-2 0.0531 0.3333 0.0833 1 0.0
Li2 Li+1 0 0 0.2228 0.25 0.0
