#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004124.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_1004124
_chemical_name_systematic          'Thallium(I) triborate'
_chemical_formula_structural       'Tl (B3 O5)'
_chemical_formula_sum              'B3 O5 Tl'
_publ_section_title
;
Crystal structure of thallium triborate, Tl B3 O5
;
loop_
_publ_author_name
  'Touboul, M'
  'Betourne, E'
  'Nowogrocki, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    131
_journal_year                      1997
_journal_page_first                370
_journal_page_last                 373
_cell_length_a                     5.2099(3)
_cell_length_b                     8.248(1)
_cell_length_c                     10.206(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       438.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  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 0.02784(10) 0.27599(6) 0.12869(6) 1.  0 d
  O1    O2-    4 a 0.5536(18) 0.5512(9) 0.0576(9) 1.  0 d
  O2    O2-    4 a 0.1831(14) 0.7274(10) 0.0800(8) 1.  0 d
  O3    O2-    4 a 0.3559(16) 0.9939(9) 0.1077(10) 1.  0 d
  O4    O2-    4 a 0.5652(15) 0.7709(10) 0.2137(8) 1.  0 d
  O5    O2-    4 a 0.2940(16) 0.5367(9) 0.2456(9) 1.  0 d
  B1    B3+    4 a 0.539(3) 0.933(1) 0.191(1) 1.  0 d
  B2    B3+    4 a 0.196(3) 0.883(2) 0.041(2) 1.  0 d
  B3    B3+    4 a 0.397(3) 0.652(2) 0.147(1) 1.  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1004124