#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000410.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_1000410
_chemical_name_systematic          'Thallium tetrafluoroaluminate - III'
_chemical_formula_structural       'Tl (Al F4)'
_chemical_formula_sum              'Al F4 Tl'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F4: DSC
investigations and structures determinations by neutron powder profile
refinement
;
loop_
_publ_author_name
  'Bulou, A'
  'Nouet, J'
_journal_name_full                 'Journal of Physics C'
_journal_coden_ASTM                JPSOAW
_journal_volume                    20
_journal_year                      1987
_journal_page_first                2885
_journal_page_last                 2900
_cell_length_a                     5.1010(3)
_cell_length_b                     5.0745(3)
_cell_length_c                     12.6324(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90.355(8)
_cell_angle_gamma                  90
_cell_volume                       327.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I 1 2/a 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,-z'
  '-x,-y,-z'
  '1/2+x,-y,z'
  '1/2+x,1/2+y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Tl1+   1.000
  Al3+   3.000
  F1-   -1.000
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 e 0.25 0.0132(5) 0.5 1.  0 d
  Al1   Al3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-    8 f 0.2757(8) 0.2223(8) 0.0195(3) 1.  0 d
  F2    F1-    8 f -0.003(1) -0.0619(6) 0.1376(2) 1.  0 d
_refine_ls_R_factor_all            0.0463