#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002813.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_2002813
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Wadewitz, C'
_publ_section_title
;
Ba (V O)4 (As O4)2 (As2 O7): Ein neues Divanadyl(IV)-Arsenat mit
flaechenverknuepften V2 O8+1 - Oktaederdoppeln
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              83
_journal_page_last               87
_journal_volume                  52
_journal_year                    1997
_chemical_formula_structural     'Ba (V O)4 (As O4)2 (As2 O7)'
_chemical_formula_sum            'As4 Ba O19 V4'
_chemical_name_systematic
;
Barium oxovanadium bis(arsenate(V)) diarsenate(V)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.53998(200)
_cell_length_b                   7.6223(8)
_cell_length_c                   11.0633(12)
_cell_volume                     1479.1
_refine_ls_R_factor_all          0.0693
_cod_database_code               2002813
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-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 c 0.231300(11) 0.25 0.37321(2) 1. 0 d
As1 As5+ 4 c -0.03061(2) -0.25 0.62578(4) 1. 0 d
As2 As5+ 4 c 0.01980(2) 0.25 0.87369(4) 1. 0 d
As3 As5+ 4 c 0.27503(2) 0.25 0.73676(3) 1. 0 d
As4 As5+ 4 c 0.27877(2) 0.25 0.00862(3) 1. 0 d
V1 V4+ 8 d 0.11598(2) 0.04874(5) 0.64326(3) 1. 0 d
V2 V4+ 8 d 0.12118(2) 0.05199(5) 0.10267(3) 1. 0 d
O1 O2- 4 c 0.07425(15) 0.25 0.0019(2) 1. 0 d
O2 O2- 4 c 0.07197(15) 0.25 0.7454(2) 1. 0 d
O3 O2- 4 c 0.20686(13) 0.25 0.1121(2) 1. 0 d
O4 O2- 4 c -0.0908(2) -0.25 0.7487(2) 1. 0 d
O5 O2- 4 c 0.08965(15) 0.25 0.4987(2) 1. 0 d
O6 O2- 8 d 0.02017(10) -0.0667(2) 0.6233(2) 1. 0 d
O7 O2- 8 d -0.02593(10) 0.0605(3) 0.8722(2) 1. 0 d
O8 O2- 8 d 0.32539(11) 0.0653(3) 0.7393(2) 1. 0 d
O9 O2- 8 d 0.32855(11) 0.0658(3) 0.0062(2) 1. 0 d
O10 O2- 8 d 0.16119(12) -0.0584(3) 0.9967(2) 1. 0 d
O11 O2- 8 d 0.15846(12) -0.0580(3) 0.7476(2) 1. 0 d
O12 O2- 4 c 0.22728(14) 0.25 0.8752(3) 1. 0 d
O13 O2- 4 c 0.20365(14) 0.25 0.6333(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
As5+ 5.000
V4+ 4.000
O2- -2.000
