#------------------------------------------------------------------------------
#$Date: 2015-10-06 17:00:38 +0300 (Tue, 06 Oct 2015) $
#$Revision: 331 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/04/20000444.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_20000444
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            'Al F5 H4 Hg2 O4'
_space_group_IT_number           108
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.353(5)
_cell_length_b                   9.353(5)
_cell_length_c                   7.241(6)
_cell_volume                     633.4(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            AN0527u.cif
_cod_data_source_block           AN0527u
_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_cif_authors_sg_Hall         'I 4 -2ab'
_cod_chemical_formula_sum_orig   'H4 Al1 F5 Hg2 O4'
_tcod_database_code              20000444
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z+1/2
-y,-x,z+1/2
x,-y,z+1/2
y,x,z+1/2
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1
-y+1/2,-x+1/2,z+1
x+1/2,-y+1/2,z+1
y+1/2,x+1/2,z+1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg .90510(10) .4051 -.0085
Al .0 .0 .2589(18)
F1 .0 .0 -.003(6)
F2 .8100(7) -.0273(7) .2515(16)
O1 .7442(10) .2442 -.0444(18)
