#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000255.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_1000255
_chemical_name_systematic          'Thallium octaoxotrivanadate'
_chemical_formula_structural       'Tl (V3 O8)'
_chemical_formula_sum              'O8 Tl V3'
_publ_section_title                'Structure of the trivanadate Tl V~3~ O~8~'
loop_
_publ_author_name
  'Benchrifa, R'
  'Leblanc, M'
  'De=Pape, R'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                177
_journal_page_last                 179
_cell_length_a                     7.780(2)
_cell_length_b                     8.423(3)
_cell_length_c                     4.993(1)
_cell_angle_alpha                  90
_cell_angle_beta                   96.48(2)
_cell_angle_gamma                  90
_cell_volume                       325.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  Tl1   Tl1+   2 e 0.05573(4) 0.25 0.94825(7) 1.  0 d
  V1    V5+    2 e 0.5755(1) 0.25 0.9174(2) 1.  0 d
  V2    V5+    4 f 0.6870(1) 0.0540(1) 0.4375(1) 1.  0 d
  O1    O2-    2 e 0.4305(6) 0.25 0.1207(11) 1.  0 d
  O2    O2-    2 e 0.7598(5) 0.25 0.5915(10) 1.  0 d
  O3    O2-    4 f 0.5056(3) 0.0863(3) 0.6874(6) 1.  0 d
  O4    O2-    4 f 0.1664(5) 0.0664(4) 0.4340(7) 1.  0 d
  O5    O2-    4 f 0.7377(4) 0.0996(3) 0.1146(5) 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
  Tl1   0.0180(1) 0. -0.0003(1) 0.0443(2) 0. 0.0258(2)
  V1    0.0101(3) 0. 0.0008(2) 0.0086(3) 0. 0.0060(3)
  V2    0.0097(2) 0.0007(1) 0.0010(1) 0.0086(2) 0.0006(2) 0.0075(2)
  O1    0.018(1) 0. 0.007(1) 0.018(1) 0. 0.015(2)
  O2    0.012(1) 0. -0.001(1) 0.008(1) 0. 0.010(1)
  O3    0.012(1) -0.002(1) 0.003(1) 0.012(1) -0.005(1) 0.009(1)
  O4    0.018(1) 0.005(1) 0.001(1) 0.018(1) 0.005(1) 0.019(1)
  O5    0.013(1) 0.001(1) 0.0001(7) 0.012(1) -0.0002(7) 0.007(1)
_refine_ls_R_factor_all            0.049
_cod_database_code 1000255