The material described by KBiF4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic Fd-3m space group. K(1) is bonded in a body-centered cubic geometry to two equivalent F(1) and six equivalent F(2) atoms. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(3) and six equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1) atoms to form FK4 tetrahedra that share corners with four equivalent F(1)K4 tetrahedra, corners with twelve equivalent F(2)K2Bi2 tetrahedra, and edges with six equivalent F(2)K2Bi2 tetrahedra. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Bi(1) atoms to form FK2Bi2 tetrahedra that share corners with two equivalent F(3)Bi4 tetrahedra, corners with two equivalent F(1)K4 tetrahedra, corners with twelve equivalent F(2)K2Bi2 tetrahedra,  an edgeedge with one F(3)Bi4 tetrahedra,  an edgeedge with one F(1)K4 tetrahedra, and edges with four equivalent F(2)K2Bi2 tetrahedra. In the third F site, F(3) is bonded to four equivalent Bi(1) atoms to form FBi4 tetrahedra that share corners with four equivalent F(3)Bi4 tetrahedra, corners with twelve equivalent F(2)K2Bi2 tetrahedra, and edges with six equivalent F(2)K2Bi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.376
_cell_length_b   8.376
_cell_length_c   8.376
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   415.485
_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  0.625  0.625  0.625  1.0
  K  K1  1  0.625  0.125  0.625  1.0
  K  K2  1  0.125  0.625  0.625  1.0
  K  K3  1  0.625  0.625  0.125  1.0
  Bi  Bi4  1  0.125  0.125  0.125  1.0
  Bi  Bi5  1  0.625  0.125  0.125  1.0
  Bi  Bi6  1  0.125  0.625  0.125  1.0
  Bi  Bi7  1  0.125  0.125  0.625  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.782  0.218  0.218  1.0
  F  F10  1  0.468  0.032  0.468  1.0
  F  F11  1  0.468  0.032  0.032  1.0
  F  F12  1  0.468  0.468  0.032  1.0
  F  F13  1  0.250  0.250  0.250  1.0
  F  F14  1  0.782  0.218  0.782  1.0
  F  F15  1  0.750  0.750  0.750  1.0
  F  F16  1  0.218  0.218  0.782  1.0
  F  F17  1  0.032  0.468  0.468  1.0
  F  F18  1  0.218  0.782  0.218  1.0
  F  F19  1  0.782  0.782  0.218  1.0
  F  F20  1  0.032  0.468  0.032  1.0
  F  F21  1  0.000  0.000  0.000  1.0
  F  F22  1  0.218  0.782  0.782  1.0
  F  F23  1  0.032  0.032  0.468  1.0
[/CIF]
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The material described by KBiF4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic Fd-3m space group. K(1) is bonded in a body-centered cubic geometry to two equivalent F(1) and six equivalent F(2) atoms. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent F(3) and six equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to four equivalent K(1) atoms to form FK4 tetrahedra that share corners with four equivalent F(1)K4 tetrahedra, corners with twelve equivalent F(2)K2Bi2 tetrahedra, and edges with six equivalent F(2)K2Bi2 tetrahedra. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Bi(1) atoms to form FK2Bi2 tetrahedra that share corners with two equivalent F(3)Bi4 tetrahedra, corners with two equivalent F(1)K4 tetrahedra, corners with twelve equivalent F(2)K2Bi2 tetrahedra,  an edgeedge with one F(3)Bi4 tetrahedra,  an edgeedge with one F(1)K4 tetrahedra, and edges with four equivalent F(2)K2Bi2 tetrahedra. In the third F site, F(3) is bonded to four equivalent Bi(1) atoms to form FBi4 tetrahedra that share corners with four equivalent F(3)Bi4 tetrahedra, corners with twelve equivalent F(2)K2Bi2 tetrahedra, and edges with six equivalent F(2)K2Bi2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.376
_cell_length_b   8.376
_cell_length_c   8.376
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   415.485
_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  0.625  0.625  0.625  1.0
  K  K1  1  0.625  0.125  0.625  1.0
  K  K2  1  0.125  0.625  0.625  1.0
  K  K3  1  0.625  0.625  0.125  1.0
  Bi  Bi4  1  0.125  0.125  0.125  1.0
  Bi  Bi5  1  0.625  0.125  0.125  1.0
  Bi  Bi6  1  0.125  0.625  0.125  1.0
  Bi  Bi7  1  0.125  0.125  0.625  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.782  0.218  0.218  1.0
  F  F10  1  0.468  0.032  0.468  1.0
  F  F11  1  0.468  0.032  0.032  1.0
  F  F12  1  0.468  0.468  0.032  1.0
  F  F13  1  0.250  0.250  0.250  1.0
  F  F14  1  0.782  0.218  0.782  1.0
  F  F15  1  0.750  0.750  0.750  1.0
  F  F16  1  0.218  0.218  0.782  1.0
  F  F17  1  0.032  0.468  0.468  1.0
  F  F18  1  0.218  0.782  0.218  1.0
  F  F19  1  0.782  0.782  0.218  1.0
  F  F20  1  0.032  0.468  0.032  1.0
  F  F21  1  0.000  0.000  0.000  1.0
  F  F22  1  0.218  0.782  0.782  1.0
  F  F23  1  0.032  0.032  0.468  1.0
[/CIF]
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