#------------------------------------------------------------------------------
#$Date: 2015-10-06 16:57:19 +0300 (Tue, 06 Oct 2015) $
#$Revision: 315 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/04/20000428.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_20000428
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            'As2 Ba Ge2'
_space_group_IT_number           105
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4c -2'
_symmetry_space_group_name_H-M   'P 42 m c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.618(5)
_cell_length_b                   7.618(5)
_cell_length_c                   8.500(5)
_cell_volume                     493.3(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_cod_data_source_file            AN0527e.cif
_cod_data_source_block           AN0527e
_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   'As2 Ba1 Ge2'
_tcod_database_code              20000428
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z+1/2
-x,-y,z
y,-x,z+1/2
-x,y,z
-y,-x,z+1/2
x,-y,z
y,x,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1 .0 .0 -.0121
Ba2 .500 .0 .0121(8)
Ge1 .3351(5) .5000 .8543(8)
Ge2 .5000 .1632(5) .5947(8)
As1 .2290(3) .2453(4) .2437(7)
