The structure described by LiBF4 crystallizes in the trigonal P3_121 space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent B(1)F4 tetrahedra. B(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form BF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.733
_cell_length_b   4.733
_cell_length_c   10.840
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   210.320
_cell_formula_units_Z   3
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
  Li  Li0  1  0.000  0.451  0.667  1.0
  Li  Li1  1  0.451  0.000  0.333  1.0
  Li  Li2  1  0.549  0.549  0.000  1.0
  B  B3  1  0.556  0.556  0.500  1.0
  B  B4  1  0.000  0.444  0.167  1.0
  B  B5  1  0.444  0.000  0.833  1.0
  F  F6  1  0.575  0.919  0.934  1.0
  F  F7  1  0.081  0.656  0.268  1.0
  F  F8  1  0.344  0.425  0.601  1.0
  F  F9  1  0.656  0.081  0.732  1.0
  F  F10  1  0.425  0.344  0.399  1.0
  F  F11  1  0.919  0.575  0.066  1.0
  F  F12  1  0.267  0.406  0.135  1.0
  F  F13  1  0.594  0.861  0.468  1.0
  F  F14  1  0.139  0.733  0.801  1.0
  F  F15  1  0.861  0.594  0.532  1.0
  F  F16  1  0.733  0.139  0.199  1.0
  F  F17  1  0.406  0.267  0.865  1.0
[/CIF]
.
The structure described by LiBF4 crystallizes in the trigonal P3_121 space group. Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with four equivalent B(1)F4 tetrahedra. B(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form BF4 tetrahedra that share corners with four equivalent Li(1)F4 tetrahedra. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.733
_cell_length_b   4.733
_cell_length_c   10.840
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   210.320
_cell_formula_units_Z   3
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
  Li  Li0  1  0.000  0.451  0.667  1.0
  Li  Li1  1  0.451  0.000  0.333  1.0
  Li  Li2  1  0.549  0.549  0.000  1.0
  B  B3  1  0.556  0.556  0.500  1.0
  B  B4  1  0.000  0.444  0.167  1.0
  B  B5  1  0.444  0.000  0.833  1.0
  F  F6  1  0.575  0.919  0.934  1.0
  F  F7  1  0.081  0.656  0.268  1.0
  F  F8  1  0.344  0.425  0.601  1.0
  F  F9  1  0.656  0.081  0.732  1.0
  F  F10  1  0.425  0.344  0.399  1.0
  F  F11  1  0.919  0.575  0.066  1.0
  F  F12  1  0.267  0.406  0.135  1.0
  F  F13  1  0.594  0.861  0.468  1.0
  F  F14  1  0.139  0.733  0.801  1.0
  F  F15  1  0.861  0.594  0.532  1.0
  F  F16  1  0.733  0.139  0.199  1.0
  F  F17  1  0.406  0.267  0.865  1.0
[/CIF]
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