#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000060.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_Al2TiO5

_chemical_name_systematic          'Aluminium pentaoxotitanate'
_chemical_formula_structural       'Al2 Ti O5'
_chemical_formula_sum              'Al2 O5 Ti'

_publ_section_title                
;
Structure studies on Al~2~ Ti O~5~ at room temperature and at 600C
;
loop_
_publ_author_name                  
  'Morosin, B'
  'Lynch, R W'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    28
_journal_year                      1972
_journal_page_first                1040
_journal_page_last                 1046

_cell_length_a                     9.429(2)
_cell_length_b                     9.636(2)
_cell_length_c                     3.591(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       326.3
_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
  Al3+   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+   4 c 0.1854(1) 0.25 0. 0.333  0 d
  Al1   Al3+   4 c 0.1854(1) 0.25 0. 0.667  0 d
  Ti2   Ti4+   8 f 0.13478(8) 0.56150(8) 0. 0.333  0 d
  Al2   Al3+   8 f 0.13478(8) 0.56150(8) 0. 0.667  0 d
  O1    O2-    4 c 0.7577(3) 0.25 0. 1.  0 d
  O2    O2-    8 f 0.0485(2) 0.1167(2) 0. 1.  0 d
  O3    O2-    8 f 0.3125(2) 0.0721(2) 0. 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
  Ti1   0.0054(2) 0.0005(2) 0. 0.0052(2) 0. 0.0036(2)
  Al1   0.0054(2) 0.0005(2) 0. 0.0052(2) 0. 0.0036(2)
  Ti2   0.0038(3) 0. 0. 0.0024(2) 0. 0.0026(2)
  Al2   0.0038(3) 0. 0. 0.0024(2) 0. 0.0026(2)
  O1    0.0049(7) 0. 0. 0.0049(7) 0. 0.0047(7)
  O2    0.0039(5) -0.0006(4) 0. 0.0036(5) 0. 0.0095(6)
  O3    0.0050(5) 0.0007(4) 0. 0.0079(6) 0. 0.0038(5)

_refine_ls_R_factor_all            0.098