#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002813.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
_chemical_name_systematic
;
Barium oxovanadium bis(arsenate(V)) diarsenate(V)
;
_chemical_formula_structural       'Ba (V O)4 (As O4)2 (As2 O7)'
_chemical_formula_sum              'As4 Ba O19 V4'
_publ_section_title
;
Ba (V O)4 (As O4)2 (As2 O7): Ein neues Divanadyl(IV)-Arsenat mit
flaechenverknuepften V2 O8+1 - Oktaederdoppeln
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Wadewitz, C'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    52
_journal_year                      1997
_journal_page_first                83
_journal_page_last                 87
_cell_length_a                     17.53998(200)
_cell_length_b                     7.6223(8)
_cell_length_c                     11.0633(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1479.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  As5+   5.000
  V4+    4.000
  O2-   -2.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.00691(6) 0. -0.00032(7) 0.01479(7) 0. 0.00951(7)
  As1   0.00442(11) 0. 0.00010(12) 0.01112(11) 0. 0.00716(11)
  As2   0.00408(10) 0. -0.00021(12) 0.01085(11) 0. 0.00683(11)
  As3   0.00501(12) 0. -0.00004(10) 0.01004(13) 0. 0.00633(12)
  As4   0.00513(12) 0. 0.00022(10) 0.01011(13) 0. 0.00630(11)
  V1    0.00614(13) -0.00010(12) 0.00041(11) 0.01023(14) -0.00016(12) 0.00823(14
  V2    0.00568(13) -0.00013(11) -0.00045(11) 0.00982(14) 0.00028(12) 0.00916(14
  O1    0.0098(10) 0. -0.0033(8) 0.0128(10) 0. 0.0072(8)
  O2    0.0079(10) 0. 0.0035(9) 0.0102(10) 0. 0.0123(9)
  O3    0.0067(8) 0. 0.0051(8) 0.0129(9) 0. 0.0052(8)
  O4    0.0072(9) 0. 0.0019(8) 0.0153(10) 0. 0.0089(9)
  O5    0.0083(9) 0. -0.0001(8) 0.0129(11) 0. 0.0085(9)
  O6    0.0097(6) -0.0068(6) -0.0018(7) 0.0168(7) 0.0034(9) 0.0193(7)
  O7    0.0083(6) -0.0079(6) 0.0007(7) 0.0173(7) 0.0020(9) 0.0201(8)
  O8    0.0104(7) 0.0040(6) 0.0025(6) 0.0156(8) 0.0002(6) 0.0106(7)
  O9    0.0122(7) 0.0065(6) -0.0029(6) 0.0104(7) 0.0010(6) 0.0135(7)
  O10   0.0175(8) 0.0032(7) 0.0038(7) 0.0174(9) -0.0030(7) 0.0162(8)
  O11   0.0138(8) 0.0041(7) -0.0012(7) 0.0194(9) 0.0029(8) 0.0125(7)
  O12   0.0091(9) 0. -0.0008(10) 0.0154(9) 0. 0.0072(8)
  O13   0.0065(8) 0. 0.0004(9) 0.0117(9) 0. 0.0103(9)
_refine_ls_R_factor_all            0.0693