#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002810.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_2002810
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Wadewitz, C'
_publ_section_title
;
Ba (V O) As2 O7, ein Vanadyl-Diarsenat mit Schichtstruktur
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              84
_journal_page_last               88
_journal_paper_doi               10.1002/zaac.19976230115
_journal_volume                  623
_journal_year                    1997
_chemical_formula_structural     'Ba (V O) (As2 O7)'
_chemical_formula_sum            'As2 Ba O8 V'
_chemical_name_systematic        'Barium oxovanadium diarsenate(V)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8425(15)
_cell_length_b                   14.636(4)
_cell_length_c                   7.460(2)
_cell_volume                     671.4
_refine_ls_R_factor_all          0.0336
_cod_database_code               2002810
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 4 e 0.21755(2) 0.617060(9) 0.69242(2) 1. 0 d
As1 As5+ 4 e 0.39170(3) 0.319750(13) 0.65553(3) 1. 0 d
As2 As5+ 4 e 0.77240(3) 0.461540(14) 0.77742(3) 1. 0 d
V1 V4+ 4 e 0.19154(5) 0.35149(2) 0.97010(5) 1. 0 d
O1 O2- 4 e 0.6507(2) 0.54359(11) 0.8486(2) 1. 0 d
O2 O2- 4 e 0.9872(3) 0.71809(11) 0.2725(2) 1. 0 d
O3 O2- 4 e 0.0775(2) 0.60247(11) 0.0197(2) 1. 0 d
O4 O2- 4 e 0.8204(3) 0.69313(12) 0.5593(2) 1. 0 d
O5 O2- 4 e 0.5685(2) 0.39221(10) 0.6043(2) 1. 0 d
O6 O2- 4 e 0.3065(3) 0.27160(12) 0.1249(3) 1. 0 d
O7 O2- 4 e 0.3837(3) 0.37851(11) 0.8477(2) 1. 0 d
O8 O2- 4 e 0.9172(2) 0.48451(12) 0.6545(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
As5+ 5.000
V4+ 4.000
O2- -2.000
