#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/39/8103921.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_8103921
loop_
_publ_author_name
'Somer, M.'
'von Schnering, H.G.'
'Curda, J.'
'Carrillo-Cabrera, W.'
'Peters, K.'
_publ_section_title
;
 Crystal structure of tribarium arsenide borate, Ba3 As (B O3)
;
_journal_name_full
;
Zeitschrift fuer Kristallographie - New Crystal Structures
;
_journal_page_first              300
_journal_page_last               300
_journal_volume                  212
_journal_year                    1997
_chemical_formula_sum            'As B Ba3 O3'
_chemical_name_systematic        'Ba3 As (B O3)'
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.528
_cell_length_b                   5.528
_cell_length_c                   13.606
_cell_volume                     360.078
_citation_journal_id_ASTM        ZKNSFT
_cod_data_source_file            Somer_ZKNSFT_1997_1978.cif
_cod_data_source_block           As1B1Ba3O3
_cod_original_cell_volume        360.0785
_cod_original_formula_sum        'As1 B1 Ba3 O3'
_cod_database_code               8103921
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
-y,-x,-z+1/2
x-y,-y,-z
x,x-y,-z+1/2
y,x,-z
-x+y,y,-z+1/2
-x,-x+y,-z
-x,-y,-z
-x+y,-x,-z-1/2
y,-x+y,-z
x,y,-z-1/2
x-y,x,-z
-y,x-y,-z-1/2
y,x,z-1/2
-x+y,y,z
-x,-x+y,z-1/2
-y,-x,z
x-y,-y,z-1/2
x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As1 As-3 0 0 0 1 0.0
O1 O-2 0.5225 1.045 0.25 1 0.0
Ba1 Ba+2 0.33333 0.66667 0.09945 1 0.0
B1 B+3 0.33333 0.66667 0.75 1 0.0
Ba2 Ba+2 0 0 0.25 1 0.0
