#------------------------------------------------------------------------------
#$Date: 2015-10-06 16:57:43 +0300 (Tue, 06 Oct 2015) $
#$Revision: 318 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/04/20000431.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_20000431
loop_
_publ_author_name
'Abrahams, S.'
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group 4mm
;
_journal_coeditor_code           AN0527
_journal_issue                   5
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              790
_journal_page_last               805
_journal_paper_doi               10.1107/S0108768196004594
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Nd0.33 O3 Ta'
_space_group_IT_number           99
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2'
_symmetry_space_group_name_H-M   'P 4 m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.822(2)
_cell_length_b                   7.822(2)
_cell_length_c                   3.883(2)
_cell_volume                     237.58(15)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            AN0527h.cif
_cod_data_source_block           AN0527h
_cod_depositor_comments
;
The value of _cell_formula_units_Z was guessed from dividing the
number of corresponding elements in given and calculated formulae.

Andrius Merkys
2015-09-24
;
_cod_chemical_formula_sum_orig   'Nd0.33 O3 Ta1'
_tcod_database_code              20000431
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
-y,-x,z
x,-y,z
y,x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 .500 .500 .487
Nd2 .500 .0 .532(9)
Ta .2422(2) .2422(2) .0008(4)
O1 .266(6) .500 .01(4)
O2 .256(5) .256(5) .491(11)
O3 .272(9) .0 -.032(18)
