#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002531.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_2002531
_chemical_name_systematic          'Barium thallium vanadate'
_chemical_formula_structural       'Ba Tl (V O4)'
_chemical_formula_sum              'Ba O4 Tl V'
_publ_section_title                'Zur Kenntnis von Ba Tl V O4 und Sr Tl V O4'
loop_
_publ_author_name
  'Boje, J'
  'Mueller-Buschbaum, H'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    611
_journal_year                      1992
_journal_page_first                137
_journal_page_last                 140
_cell_length_a                     5.8894(12)
_cell_length_b                     7.8890(42)
_cell_length_c                     10.3969(25)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       483.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P m n b'
_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'
  '1/2+x,-y,-z'
  '-x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,y,z'
  'x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Tl1+   1.000
  V5+    5.000
  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 0.25 0.9951(2) 0.7979(2) 1.  0 d
  Tl1   Tl1+   4 c 0.25 0.1670(2) 0.4249(1) 1.  0 d
  V1    V5+    4 c 0.25 0.7226(5) 0.4185(5) 1.  0 d
  O1    O2-    4 c 0.25 0.2958(25) 0.9210(21) 1.  0 d
  O2    O2-    4 c 0.25 0.0079(31) 0.0777(24) 1.  0 d
  O3    O2-    8 d 0.0087(30) 0.2846(19) 0.1562(16) 1.  0 d
_refine_ls_R_factor_all            0.071