#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000110.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_1000110
_chemical_name_systematic          'Aluminium trifluoride - t'
_chemical_formula_structural       'Al F3'
_chemical_formula_sum              'Al F3'
_publ_section_title
;
t-AlF~3~: crystal structure determination from X-ray powder diffraction
data. A new MX~3~ corner-sharing octahedra 3D network
;
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_[local]_cod_cif_authors_sg_H-M  'P 4/n m m Z'
loop_
_publ_author_name
  'Le Bail, A'
  'Fourquet, J L'
  'Bentrup, U'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    100
_journal_year                      1992
_journal_page_first                151
_journal_page_last                 159
_cell_length_a                     10.1843(3)
_cell_length_b                     10.1843(3)
_cell_length_c                     7.1738(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       744.1
_cell_formula_units_Z              16
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,y,z'
  'x,1/2-y,z'
  '1/2-x,1/2-y,z'
  'y,x,z'
  '1/2-y,x,z'
  'y,1/2-x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  '1/2+x,-y,-z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '-y,-x,-z'
  '1/2+y,-x,-z'
  '-y,1/2+x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  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
  Al1   Al3+   4 d 0. 0. 0. 1.  0 d
  Al2   Al3+   8 i 0.25 0.9135(2) 0.3287(3) 1.  0 d
  Al3   Al3+   2 c 0.25 0.25 0.4121(4) 1.  0 d
  Al4   Al3+   2 c 0.25 0.25 0.9082(4) 1.  0 d
  F1    F1-   16 k 0.6216(2) 0.0524(2) 0.8390(3) 1.  0 d
  F2    F1-    8 i 0.25 0.0781(3) 0.4105(4) 1.  0 d
  F3    F1-    8 j 0.1215(2) 0.1215(2) 0.9089(3) 1.  0 d
  F4    F1-    8 h 0.1267(2) 0.8733(2) 0.5 1.  0 d
  F5    F1-    4 f 0.75 0.25 0.2442(7) 1.  0 d
  F6    F1-    2 c 0.25 0.25 0.6633(7) 1.  0 d
  F7    F1-    2 c 0.25 0.25 0.1606(8) 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
  Al1   0.0131(9) 0.0043(15) -0.0008(8) 0.0131(9) -0.0008(8) 0.0163(15)
  Al2   0.0159(10) 0. 0. 0.0184(12) 0.0029(10) 0.0178(10)
  Al3   0.0137(15) 0. 0. 0.0137(15) 0. 0.0138(20)
  Al4   0.0124(11) 0. 0. 0.0124(11) 0. 0.0051(17)
  F1    0.0182(15) 0.002(1) -0.0001(11) 0.0174(14) 0.0044(11) 0.0154(12)
  F2    0.0315(21) 0. 0. 0.0275(23) -0.0006(18) 0.0176(20)
  F3    0.0205(14) -0.0006(14) 0.0027(10) 0.0205(14) 0.0027(10) 0.0143(19)
  F4    0.0261(18) -0.0069(18) 0.0014(10) 0.0261(18) 0.0014(10) 0.0124(18)
  F5    0.0083(30) 0. 0. 0.0184(32) 0. 0.0186(24)
  F6    0.0112(23) 0. 0. 0.0112(23) 0. 0.0301(33)
  F7    0.0142(23) 0. 0. 0.0142(23) 0. 0.0327(36)
_refine_ls_R_factor_all            0.024
_cod_database_code 1000110