#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/67/9016707.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9016707
loop_
_publ_author_name
'Park, C. H.'
'Bluhm, K.'
_publ_section_title
;
 Zur Synthese und Kristallstruktur von Bariumboroarsenat Ba(BAsO5) mit
 einem Beitrag uber Bariumorthoarsenat Ba3(AsO4)2
;
_journal_name_full               'Zeitschrift fur Naturforschung B'
_journal_page_first              722
_journal_page_last               726
_journal_volume                  51
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'As2 Ba3 O8'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.7672
_cell_length_b                   5.7672
_cell_length_c                   21.1630
_cell_volume                     609.590
_database_code_amcsd             0018727
_exptl_crystal_density_diffrn    5.637
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ba3 As2 O8'
_cod_database_code               9016707
_amcsd_formula_title             Ba3(AsO4)2
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.01490 0.01490 0.00810 0.00740 0.00000 0.00000
Ba2 0.00890 0.00890 0.00950 0.00446 0.00000 0.00000
As 0.00720 0.00720 0.00780 0.00360 0.00000 0.00000
O1 0.02300 0.02300 0.02900 0.01600 0.00000 0.00000
O2 0.03800 0.03800 0.01400 0.01900 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1 0.00000 0.00000 0.00000 0.01300
Ba2 0.00000 0.00000 0.20584 0.00900
As 0.33333 0.66667 0.07357 0.00700
O1 0.17370 0.82630 0.10100 0.02200
O2 0.33333 0.66667 -0.00640 0.03000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018727