#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/44/9014439.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_9014439
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            'As B Ba O5'
_space_group_IT_number           144
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.2666
_cell_length_b                   7.2666
_cell_length_c                   7.1063
_cell_formula_units_Z            3
_cell_volume                     324.965
_database_code_amcsd             0018726
_exptl_crystal_density_diffrn    4.646
_cod_original_formula_sum        'Ba B As O5'
_cod_database_code               9014439
_amcsd_formula_title             Ba(BAsO)5
loop_
_space_group_symop_operation_xyz
x,y,z
-y,x-y,1/3+z
-x+y,-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
Ba 0.01240 0.01020 0.00980 0.00680 0.00210 0.00160
B 0.01000 0.00300 0.01800 0.01200 0.00600 0.00400
As 0.01000 0.01200 0.00870 0.00700 0.00040 -0.00100
O1 0.02800 0.02600 0.01800 0.01800 -0.01900 -0.02300
O2 0.03100 0.01400 0.08700 0.00400 0.03200 -0.00300
O3 0.01400 0.03400 0.01900 0.01300 -0.01000 -0.01800
O4 0.06200 0.02400 0.00800 0.00400 -0.00400 -0.00100
O5 0.01400 0.05000 0.02600 0.02700 0.00700 0.00700
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.27490 0.33340 0.17000 0.01000
B 0.57730 0.24460 -0.16680 0.00600
As 0.66690 -0.06390 0.00520 0.00900
O1 0.81020 0.15370 0.14770 0.02200
O2 0.81500 -0.10460 -0.15020 0.04800
O3 0.51970 0.01220 -0.13990 0.02200
O4 0.51920 -0.25050 0.15210 0.03900
O5 0.69870 0.33640 -0.32810 0.02500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018726
