The compound described by AlF3 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the second Al site, Al(2) is bonded to two equivalent F(5) and four equivalent F(1) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.590
_cell_length_b   11.473
_cell_length_c   11.473
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   472.528
_cell_formula_units_Z   10
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.000  0.708  0.424  1.0
  Al  Al1  1  0.000  0.576  0.708  1.0
  Al  Al2  1  0.000  0.924  0.208  1.0
  Al  Al3  1  0.000  0.424  0.292  1.0
  Al  Al4  1  0.000  0.076  0.792  1.0
  Al  Al5  1  0.000  0.792  0.924  1.0
  Al  Al6  1  0.000  0.208  0.076  1.0
  Al  Al7  1  0.000  0.292  0.576  1.0
  Al  Al8  1  0.000  0.500  0.000  1.0
  Al  Al9  1  0.000  0.000  0.500  1.0
  F  F10  1  0.000  0.344  0.000  1.0
  F  F11  1  0.000  0.567  0.359  1.0
  F  F12  1  0.500  0.792  0.923  1.0
  F  F13  1  0.000  0.215  0.715  1.0
  F  F14  1  0.500  0.423  0.292  1.0
  F  F15  1  0.000  0.859  0.067  1.0
  F  F16  1  0.000  0.359  0.433  1.0
  F  F17  1  0.000  0.785  0.285  1.0
  F  F18  1  0.000  0.715  0.785  1.0
  F  F19  1  0.000  0.500  0.844  1.0
  F  F20  1  0.500  0.577  0.708  1.0
  F  F21  1  0.500  0.208  0.077  1.0
  F  F22  1  0.000  0.641  0.567  1.0
  F  F23  1  0.000  0.500  0.156  1.0
  F  F24  1  0.000  0.433  0.641  1.0
  F  F25  1  0.000  0.844  0.500  1.0
  F  F26  1  0.500  0.292  0.577  1.0
  F  F27  1  0.000  0.067  0.141  1.0
  F  F28  1  0.000  0.141  0.933  1.0
  F  F29  1  0.500  0.708  0.423  1.0
  F  F30  1  0.500  0.000  0.500  1.0
  F  F31  1  0.000  0.000  0.656  1.0
  F  F32  1  0.000  0.156  0.500  1.0
  F  F33  1  0.500  0.077  0.792  1.0
  F  F34  1  0.000  0.933  0.859  1.0
  F  F35  1  0.000  1.000  0.344  1.0
  F  F36  1  0.500  0.923  0.208  1.0
  F  F37  1  0.000  0.656  1.000  1.0
  F  F38  1  0.000  0.285  0.215  1.0
  F  F39  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by AlF3 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the second Al site, Al(2) is bonded to two equivalent F(5) and four equivalent F(1) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Al(1) and one Al(2) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent Al(1) atoms. In the third F site, F(3) is bonded in a linear geometry to two equivalent Al(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Al(2) atoms. is represented by the CIF card [CIF]
data_AlF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.590
_cell_length_b   11.473
_cell_length_c   11.473
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   472.528
_cell_formula_units_Z   10
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Al  Al0  1  0.000  0.708  0.424  1.0
  Al  Al1  1  0.000  0.576  0.708  1.0
  Al  Al2  1  0.000  0.924  0.208  1.0
  Al  Al3  1  0.000  0.424  0.292  1.0
  Al  Al4  1  0.000  0.076  0.792  1.0
  Al  Al5  1  0.000  0.792  0.924  1.0
  Al  Al6  1  0.000  0.208  0.076  1.0
  Al  Al7  1  0.000  0.292  0.576  1.0
  Al  Al8  1  0.000  0.500  0.000  1.0
  Al  Al9  1  0.000  0.000  0.500  1.0
  F  F10  1  0.000  0.344  0.000  1.0
  F  F11  1  0.000  0.567  0.359  1.0
  F  F12  1  0.500  0.792  0.923  1.0
  F  F13  1  0.000  0.215  0.715  1.0
  F  F14  1  0.500  0.423  0.292  1.0
  F  F15  1  0.000  0.859  0.067  1.0
  F  F16  1  0.000  0.359  0.433  1.0
  F  F17  1  0.000  0.785  0.285  1.0
  F  F18  1  0.000  0.715  0.785  1.0
  F  F19  1  0.000  0.500  0.844  1.0
  F  F20  1  0.500  0.577  0.708  1.0
  F  F21  1  0.500  0.208  0.077  1.0
  F  F22  1  0.000  0.641  0.567  1.0
  F  F23  1  0.000  0.500  0.156  1.0
  F  F24  1  0.000  0.433  0.641  1.0
  F  F25  1  0.000  0.844  0.500  1.0
  F  F26  1  0.500  0.292  0.577  1.0
  F  F27  1  0.000  0.067  0.141  1.0
  F  F28  1  0.000  0.141  0.933  1.0
  F  F29  1  0.500  0.708  0.423  1.0
  F  F30  1  0.500  0.000  0.500  1.0
  F  F31  1  0.000  0.000  0.656  1.0
  F  F32  1  0.000  0.156  0.500  1.0
  F  F33  1  0.500  0.077  0.792  1.0
  F  F34  1  0.000  0.933  0.859  1.0
  F  F35  1  0.000  1.000  0.344  1.0
  F  F36  1  0.500  0.923  0.208  1.0
  F  F37  1  0.000  0.656  1.000  1.0
  F  F38  1  0.000  0.285  0.215  1.0
  F  F39  1  0.500  0.500  0.000  1.0
[/CIF]
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