#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002800.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_2002800
_chemical_name_systematic          'Titanium diboride'
_chemical_formula_structural       'Ti B2'
_chemical_formula_sum              'B2 Ti'
_publ_section_title                'H-Ti O oder Ti B2? - eine Korrektur'
loop_
_publ_author_name
  'Moehr, S'
  'Mueller-Buschbaum, Hk'
  'Grin, Y'
  'Schnering, H G von'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    622
_journal_year                      1996
_journal_page_first                1035
_journal_page_last                 1037
_cell_length_a                     3.0310(6)
_cell_length_b                     3.031
_cell_length_c                     3.2377(9)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       25.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 6/m m m'
_symmetry_Int_Tables_number        191
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  '-x,-y,z'
  'y,y-x,z'
  'x-y,x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,-z'
  'y-x,y,-z'
  'x,x-y,-z'
  'x,y,-z'
  '-y,x-y,-z'
  'y-x,-x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  B2-   -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
  Ti1   Ti4+   1 a 0. 0. 0. 1.  0 d
  B1    B2-    2 d 0.3333 0.6667 0.5 1.  0 d
_refine_ls_R_factor_all            0.04
_cod_database_code 2002800