data_global
_amcsd_formula_title 'AlF3'
loop_
_publ_author_name
'Le Bail A'
'Fourquet J'
'Bentrup U'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 100 
_journal_year 1992
_journal_page_first 151
_journal_page_last 159
_publ_section_title
;
 t-AlF3: crystal structure determination from X-ray powder diffraction
 data. A new MX3 corner-sharing octahedra 3D network
 _cod_database_code 1000110
;
_database_code_amcsd 0013741
_chemical_formula_sum 'Al F3'
_cell_length_a 10.1843
_cell_length_b 10.1843
_cell_length_c 7.1738
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 744.066
_exptl_crystal_density_diffrn      2.999
_symmetry_space_group_name_H-M 'P 4/n m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  '1/2+y,1/2+x,-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Al1   0.00000   0.00000   0.00000
Al2   0.25000   0.91350   0.32870
Al3   0.25000   0.25000   0.41210
Al4   0.25000   0.25000   0.90820
F1   0.62160   0.05240   0.83900
F2   0.25000   0.07810   0.41050
F3   0.12150   0.12150   0.90890
F4   0.12670   0.87330   0.50000
F5   0.75000   0.25000   0.24420
F6   0.25000   0.25000   0.66330
F7   0.25000   0.25000   0.16060
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al1 0.01310 0.01310 0.01630 0.00430 -0.00080 -0.00080
Al2 0.01590 0.01840 0.01780 0.00000 0.00000 0.00290
Al3 0.01370 0.01370 0.01380 0.00000 0.00000 0.00000
Al4 0.01240 0.01240 0.00510 0.00000 0.00000 0.00000
F1 0.01820 0.01740 0.01540 0.00200 -0.00010 0.00440
F2 0.03150 0.02750 0.01760 0.00000 0.00000 -0.00060
F3 0.02050 0.02050 0.01430 -0.00060 0.00270 0.00270
F4 0.02610 0.02610 0.01240 -0.00690 0.00140 0.00140
F5 0.00830 0.01840 0.01860 0.00000 0.00000 0.00000
F6 0.01120 0.01120 0.03010 0.00000 0.00000 0.00000
F7 0.01420 0.01420 0.03270 0.00000 0.00000 0.00000