#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/02/1000222.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_1000222
_chemical_name_systematic          'Thallium aluminium tetrafluoride - phase I'
_chemical_formula_structural       'Tl Al F4'
_chemical_formula_sum              'Al F4 Tl'
_publ_section_title
;
Structural phase transitions in ferroelastic Tl Al F~4~: 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                     3.6492
_cell_length_b                     3.6492
_cell_length_c                     6.4137
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       85.4
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 4/m m m'
_symmetry_Int_Tables_number        123
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,z'
  'x,-y,z'
  '-y,x,z'
  'y,-x,z'
  'y,x,z'
  '-y,-x,z'
  '-x,-y,-z'
  'x,y,-z'
  'x,-y,-z'
  '-x,y,-z'
  'y,-x,-z'
  '-y,x,-z'
  '-y,-x,-z'
  'y,x,-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+   1 d 0.5 0.5 0.5 1.  0 d
  Al1   Al3+   1 a 0. 0. 0. 1.  0 d
  F1    F1-    2 f 0.5 0. 0. 1.  0 d
  F2    F1-    2 g 0. 0. 0.2737(1) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Tl1   3.46(4) 0. 0. 3.46 0. 5.29(7)
  Al1   0.73(6) 0. 0. 0.73 0. 1.9(1)
  F1    0.60(4) 0. 0. 3.58(6) 0. 5.18(6)
  F2    3.56(4) 0. 0. 3.56 0. 1.61(6)
_refine_ls_R_factor_all            0.0272
_cod_database_code 1000222