The material described by BaAlF5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), two equivalent F(3), three equivalent F(2), three equivalent F(4), and three equivalent F(5) atoms. Al(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(1) and two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.875
_cell_length_b   5.626
_cell_length_c   13.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.523
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.776  0.341  0.342  1.0
  Ba  Ba1  1  0.276  0.159  0.658  1.0
  Ba  Ba2  1  0.224  0.841  0.158  1.0
  Ba  Ba3  1  0.724  0.659  0.842  1.0
  Al  Al4  1  0.182  0.851  0.416  1.0
  Al  Al5  1  0.682  0.649  0.584  1.0
  Al  Al6  1  0.818  0.351  0.084  1.0
  Al  Al7  1  0.318  0.149  0.916  1.0
  F  F8  1  0.977  0.657  0.499  1.0
  F  F9  1  0.477  0.843  0.501  1.0
  F  F10  1  0.023  0.157  0.001  1.0
  F  F11  1  0.523  0.343  0.999  1.0
  F  F12  1  0.894  0.850  0.333  1.0
  F  F13  1  0.394  0.650  0.667  1.0
  F  F14  1  0.106  0.350  0.167  1.0
  F  F15  1  0.606  0.150  0.833  1.0
  F  F16  1  0.946  0.600  0.019  1.0
  F  F17  1  0.446  0.900  0.981  1.0
  F  F18  1  0.054  0.100  0.481  1.0
  F  F19  1  0.554  0.400  0.519  1.0
  F  F20  1  0.649  0.548  0.167  1.0
  F  F21  1  0.149  0.952  0.833  1.0
  F  F22  1  0.351  0.048  0.333  1.0
  F  F23  1  0.851  0.452  0.667  1.0
  F  F24  1  0.199  0.405  0.852  1.0
  F  F25  1  0.699  0.095  0.148  1.0
  F  F26  1  0.801  0.905  0.648  1.0
  F  F27  1  0.301  0.595  0.352  1.0
[/CIF]
.
The material described by BaAlF5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), two equivalent F(3), three equivalent F(2), three equivalent F(4), and three equivalent F(5) atoms. Al(1) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(1) atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(1) and two equivalent Al(1) atoms. In the second F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.875
_cell_length_b   5.626
_cell_length_c   13.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.523
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.776  0.341  0.342  1.0
  Ba  Ba1  1  0.276  0.159  0.658  1.0
  Ba  Ba2  1  0.224  0.841  0.158  1.0
  Ba  Ba3  1  0.724  0.659  0.842  1.0
  Al  Al4  1  0.182  0.851  0.416  1.0
  Al  Al5  1  0.682  0.649  0.584  1.0
  Al  Al6  1  0.818  0.351  0.084  1.0
  Al  Al7  1  0.318  0.149  0.916  1.0
  F  F8  1  0.977  0.657  0.499  1.0
  F  F9  1  0.477  0.843  0.501  1.0
  F  F10  1  0.023  0.157  0.001  1.0
  F  F11  1  0.523  0.343  0.999  1.0
  F  F12  1  0.894  0.850  0.333  1.0
  F  F13  1  0.394  0.650  0.667  1.0
  F  F14  1  0.106  0.350  0.167  1.0
  F  F15  1  0.606  0.150  0.833  1.0
  F  F16  1  0.946  0.600  0.019  1.0
  F  F17  1  0.446  0.900  0.981  1.0
  F  F18  1  0.054  0.100  0.481  1.0
  F  F19  1  0.554  0.400  0.519  1.0
  F  F20  1  0.649  0.548  0.167  1.0
  F  F21  1  0.149  0.952  0.833  1.0
  F  F22  1  0.351  0.048  0.333  1.0
  F  F23  1  0.851  0.452  0.667  1.0
  F  F24  1  0.199  0.405  0.852  1.0
  F  F25  1  0.699  0.095  0.148  1.0
  F  F26  1  0.801  0.905  0.648  1.0
  F  F27  1  0.301  0.595  0.352  1.0
[/CIF]
.