The material described by KBF4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one F(2), three equivalent F(3), and six equivalent F(1) atoms. B(1) is bonded in a tetrahedral geometry to one F(2), one F(3), and two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one K(1) and one B(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. is represented by the CIF file [CIF]
data_KBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.362
_cell_length_b   6.941
_cell_length_c   8.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.631
_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
  K  K0  1  0.250  0.341  0.683  1.0
  K  K1  1  0.750  0.659  0.317  1.0
  K  K2  1  0.750  0.841  0.817  1.0
  K  K3  1  0.250  0.159  0.183  1.0
  B  B4  1  0.250  0.689  0.064  1.0
  B  B5  1  0.250  0.811  0.564  1.0
  B  B6  1  0.750  0.189  0.436  1.0
  B  B7  1  0.750  0.311  0.936  1.0
  F  F8  1  0.536  0.307  0.422  1.0
  F  F9  1  0.964  0.193  0.922  1.0
  F  F10  1  0.464  0.807  0.078  1.0
  F  F11  1  0.036  0.693  0.578  1.0
  F  F12  1  0.250  0.600  0.917  1.0
  F  F13  1  0.750  0.400  0.083  1.0
  F  F14  1  0.750  0.100  0.583  1.0
  F  F15  1  0.250  0.900  0.417  1.0
  F  F16  1  0.250  0.552  0.185  1.0
  F  F17  1  0.750  0.448  0.815  1.0
  F  F18  1  0.750  0.052  0.315  1.0
  F  F19  1  0.250  0.948  0.685  1.0
  F  F20  1  0.036  0.807  0.078  1.0
  F  F21  1  0.536  0.193  0.922  1.0
  F  F22  1  0.964  0.307  0.422  1.0
  F  F23  1  0.464  0.693  0.578  1.0
[/CIF]
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The material described by KBF4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 10-coordinate geometry to one F(2), three equivalent F(3), and six equivalent F(1) atoms. B(1) is bonded in a tetrahedral geometry to one F(2), one F(3), and two equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one K(1) and one B(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to three equivalent K(1) and one B(1) atom. is represented by the CIF file [CIF]
data_KBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.362
_cell_length_b   6.941
_cell_length_c   8.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.631
_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
  K  K0  1  0.250  0.341  0.683  1.0
  K  K1  1  0.750  0.659  0.317  1.0
  K  K2  1  0.750  0.841  0.817  1.0
  K  K3  1  0.250  0.159  0.183  1.0
  B  B4  1  0.250  0.689  0.064  1.0
  B  B5  1  0.250  0.811  0.564  1.0
  B  B6  1  0.750  0.189  0.436  1.0
  B  B7  1  0.750  0.311  0.936  1.0
  F  F8  1  0.536  0.307  0.422  1.0
  F  F9  1  0.964  0.193  0.922  1.0
  F  F10  1  0.464  0.807  0.078  1.0
  F  F11  1  0.036  0.693  0.578  1.0
  F  F12  1  0.250  0.600  0.917  1.0
  F  F13  1  0.750  0.400  0.083  1.0
  F  F14  1  0.750  0.100  0.583  1.0
  F  F15  1  0.250  0.900  0.417  1.0
  F  F16  1  0.250  0.552  0.185  1.0
  F  F17  1  0.750  0.448  0.815  1.0
  F  F18  1  0.750  0.052  0.315  1.0
  F  F19  1  0.250  0.948  0.685  1.0
  F  F20  1  0.036  0.807  0.078  1.0
  F  F21  1  0.536  0.193  0.922  1.0
  F  F22  1  0.964  0.307  0.422  1.0
  F  F23  1  0.464  0.693  0.578  1.0
[/CIF]
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