#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002201.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_2002201
_chemical_name_systematic          'Digallium titanate'
_chemical_formula_structural       'Ga2 (Ti O5)'
_chemical_formula_sum              'Ga2 O5 Ti'
_publ_section_title                'Zur kristallchemie von Ga2 Ti O5'
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Freund, R'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (2,1947-32,1977)
;
_journal_volume                    29
_journal_year                      1974
_journal_page_first                590
_journal_page_last                 593
_cell_length_a                     9.792
_cell_length_b                     9.966
_cell_length_c                     3.597
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       351.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'B b m m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  'x,1/2-y,z'
  '-x,1/2+y,z'
  '-x,-y,-z'
  'x,y,-z'
  '-x,1/2+y,-z'
  'x,1/2-y,-z'
  '1/2+x,y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti4+   4.000
  Ga3+   3.000
  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
  Ti1   Ti4+   8 f 0.134 0.564 0. 0.25  0 d
  Ga1   Ga3+   8 f 0.134 0.564 0. 0.75  0 d
  Ti2   Ti4+   4 c 0.182 0.25 0. 0.5  0 d
  Ga2   Ga3+   4 c 0.182 0.25 0. 0.5  0 d
  O1    O2-    8 f 0.309 0.074 0. 1.  0 d
  O2    O2-    8 f 0.045 0.118 0. 1.  0 d
  O3    O2-    4 c 0.754 0.25 0. 1.  0 d
_refine_ls_R_factor_all            0.08
_cod_database_code 2002201