#------------------------------------------------------------------------------
#$Date: 2015-10-13 15:16:06 +0300 (Tue, 13 Oct 2015) $
#$Revision: 342 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/04/20000447.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_20000447
loop_
_publ_author_name
'Abrahams, S. C.'
_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            'Ni2 O8 Sr V2'
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.1617(13)
_cell_length_b                   12.1617(13)
_cell_length_c                   8.3247(14)
_cell_volume                     1231.3(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            AN0527x.cif
_cod_data_source_block           AN0527x
_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

 Adding missing initial letter to the author name.
;
_cod_cif_authors_sg_Hall         'I 41b -2c'
_cod_chemical_formula_sum_orig   'Ni2 O8 Sr1 V2'
_tcod_database_code              20000447
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x+1/2,z+1/4
-x+1/2,-y+1/2,z+1/2
y+1/2,-x,z+3/4
-x,y,z+1/2
-y,-x+1/2,z+3/4
x+1/2,-y+1/2,z
y+1/2,x,z+1/4
x+1/2,y+1/2,z+1/2
-y+1/2,x+1,z+3/4
-x+1,-y+1,z+1
y+1,-x+1/2,z+5/4
-x+1/2,y+1/2,z+1
-y+1/2,-x+1,z+5/4
x+1,-y+1,z+1/2
y+1,x+1/2,z+3/4
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr .0 .0 -.2294
V .2596(3) .0802(3) -.1279(7)
Ni .3283(5) .3345(4) .0000(4)
O1 .1530(10) .499(3) -.216(3)
O2 .350(2) .672(2) .259(2)
O3 .164(2) .678(2) .4960(10)
O4 .3320(10) .497(3) -.025(2)
