#------------------------------------------------------------------------------
#$Date: 2015-10-06 16:56:00 +0300 (Tue, 06 Oct 2015) $
#$Revision: 311 $
#$URL: svn://localhost/tcod/cif/20/00/04/20000424.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_20000424
loop_
_publ_author_name
'Abrahams, S.'
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group 4<i>mm</i>
;
_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            'C4 Br0.3 D6 K2 N4 O3 Pt'
_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            2
_cell_length_a                   9.897(6)
_cell_length_b                   9.897(6)
_cell_length_c                   5.784(4)
_cell_volume                     566.5(6)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            AN0527a.cif
_cod_data_source_block           AN0527a
_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   'C4 D6 Br0.3 K2 N4 O3 Pt'
_tcod_database_code              20000424
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
x,-y,z
-x,y,z
-y,-x,z
y,x,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt1 .0 .0 .0
Pt2 .0 .0 .500(2)
K .1936(7) .5000 .258(2)
Br .5000 .5000 .503(2)
C1 .2015(2) .0 .006(2)
C2 .1428(2) .1428 .499(2)
N1 .3184(2) .0 .009(2)
N2 .22540(10) .2254 .491(2)
O1 .5000 .0 .595(2)
O2 .5000 .5000 .385(6)
O3 .3395(5) .3395 -.064(2)
D1 .4260(10) .0 .700(2)
D2 .472(4) .472 .269(11)
D3 .452(3) .452 .542(9)
D4 .4020(10) .3630(10) .837(2)
D5 .292(2) .286(9) .844(3)