#------------------------------------------------------------------------------
#$Date: 2017-10-15 02:23:08 +0200 (dom 15 de oct de 2017) $
#$Revision: 202022 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101575.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_2101575
loop_
_publ_author_name
'Abrahams, S. C.'
_publ_section_title
;
 New ferroelectric inorganic materials predicted in point group
 4mm
;
_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_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            an0527.cif
_cod_data_source_block           AN0527a
_cod_original_formula_sum        'C4 D6 Br0.3 K2 N4 O3 Pt'
_cod_database_code               2101575
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)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 MPOD 1000118
