#------------------------------------------------------------------------------
#$Date: 2009-05-13 21:45:18 +0300 (Wed, 13 May 2009) $
#$Revision: 720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001024.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_1001024
_chemical_name_systematic          'Thallium niobium borate *'
_chemical_formula_structural       'Tl Nb B2 O6'
_chemical_formula_sum              'B2 Nb O6 Tl'
_publ_section_title
;
Synthese et structure d'un oxyde multiple d'un type nouveau: Tl Nb B~2~
O~6~
;
loop_
_publ_author_name                  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    30
_journal_year                      1974
_journal_page_first                1181
_journal_page_last                 1183
_cell_length_a                     7.82(2)
_cell_length_b                     9.46(2)
_cell_length_c                     7.40(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       547.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n 21 a'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  Nb5+   5.000
  O2-   -2.000
  B3+    3.000
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+   4 a 0.0008 0.25 0.2567(2) 1.  0 d
  Nb1   Nb5+   4 a 0.1617(3) 0.6348(3) 0.2402(2) 1.  0 d
  O1    O2-    4 a 0.344(2) 0.298(2) 0.914(3) 1.  0 d
  O2    O2-    4 a 0.288(2) 0.985(2) 0.247(3) 1.  0 d
  O3    O2-    4 a 0.144(3) 0.494(3) 0.441(3) 1.  0 d
  O4    O2-    4 a 0.270(3) 0.285(2) 0.566(3) 1.  0 d
  O5    O2-    4 a 0.772(4) 0.990(3) 0.939(4) 1.  0 d
  O6    O2-    4 a 0.558(3) 0.139(3) 0.692(3) 1.  0 d
  B1    B3+    4 a 0.766(4) 0.425(3) 0.589(4) 1.  0 d
  B2    B3+    4 a 0.212(5) 0.419(4) 0.589(6) 1.  0 d
_refine_ls_R_factor_all            0.08