#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002763.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_2002763
_chemical_name_systematic          'Potassium barium vanadate(V)'
_chemical_formula_structural       'K Ba (V O4)'
_chemical_formula_sum              'Ba K O4 V'
_publ_section_title
;
Geordnete Metallverteilung in K Ba V O4 und K Sr V O4 mit $-beta - K2 S
O4 - Struktur
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Schrandt, O'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                477
_journal_page_last                 480
_cell_length_a                     7.7736(14)
_cell_length_b                     5.899(1)
_cell_length_c                     10.3752(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       475.8
_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
  V5+    5.000
  K1+    1.000
  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 0.99295(10) 0.25 0.69532(7) 1.  0 d
  V1    V5+    4 c 0.7315(3) 0.25 0.0827(2) 1.  0 d
  K1    K1+    4 c 0.1605(4) 0.25 0.0800(4) 1.  0 d
  O1    O2-    4 c 0.0117(13) 0.25 0.4237(9) 1.  0 d
  O2    O2-    4 c 0.8071(12) 0.25 0.9237(9) 1.  0 d
  O3    O2-    8 d 0.7976(9) 0.0101(13) 0.1623(7) 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   0.0116(2) 0. 0.0005(3) 0.0128(3) 0. 0.0126(2)
  V1    0.0125(8) 0. 0.0011(7) 0.0068(8) 0. 0.0086(8)
  K1    0.0200(12) 0. 0.0031(12) 0.0190(14) 0. 0.0237(14)
  O1    0.015(4) 0. -0.006(4) 0.038(6) 0. 0.011(3)
  O2    0.018(4) 0. 0.007(3) 0.021(5) 0. 0.006(4)
  O3    0.024(3) -0.001(3) -0.006(3) 0.008(3) .000(3) 0.026(4)
_refine_ls_R_factor_all            0.0974
_cod_database_code 2002763