data_KLiBeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiBeF4
_chemical_formula_sum   'K2 Li2 Be2 F8'
_cell_volume   173.13
_cell_formula_units_Z   2
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  K10  1  0.0  0.0  0.01  1.0
  K  K11  1  0.0  0.0  0.2  1.0
  Li  Li12  1  0.44  0.41  0.51  1.0
  Li  Li13  1  0.0  0.82  0.7  1.0
  Be  Be0  1  0.0  0.82  0.66  1.0
  Be  Be1  1  0.44  0.41  0.85  1.0
  F  F2  1  0.0  0.82  0.12  1.0
  F  F3  1  0.47  0.88  0.13  1.0
  F  F4  1  0.32  0.52  0.13  1.0
  F  F5  1  0.22  0.06  0.13  1.0
  F  F6  1  0.44  0.41  0.31  1.0
  F  F7  1  0.98  0.35  0.32  1.0
  F  F8  1  0.13  0.71  0.32  1.0
  F  F9  1  0.22  0.17  0.32  1.0

data_KLiBeF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiBeF4
_chemical_formula_sum   'K2 Li2 Be2 F8'
_cell_volume   173.13
_cell_formula_units_Z   2
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  0.0  0.0  0.01  1.0
  K  K1  1  0.0  0.0  0.2  1.0
  Li  Li2  1  0.0  0.82  0.7  1.0
  Li  Li3  1  0.44  0.41  0.51  1.0
  Be  Be4  1  0.0  0.82  0.66  1.0
  Be  Be5  1  0.44  0.41  0.85  1.0
  F  F6  1  0.0  0.82  0.12  1.0
  F  F7  1  0.13  0.71  0.32  1.0
  F  F8  1  0.22  0.06  0.13  1.0
  F  F9  1  0.22  0.17  0.32  1.0
  F  F10  1  0.32  0.52  0.13  1.0
  F  F11  1  0.44  0.41  0.31  1.0
  F  F12  1  0.47  0.88  0.13  1.0
  F  F13  1  0.98  0.35  0.32  1.0

K K Li Li Be Be F F F F F F F F
KLiBeF4 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to two equivalent Be(2), one F(1), one F(2), one F(3), and one F(4) atom. There is one shorter (2.45 Å) and one longer (3.09 Å) K(1)-Be(2) bond length. The K(1)-F(1) bond length is 1.28 Å. The K(1)-F(2) bond length is 2.57 Å. The K(1)-F(3) bond length is 2.45 Å. The K(1)-F(4) bond length is 1.40 Å. In the second K site, K(2) is bonded in a 3-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(6), one F(7), and one F(8) atom. The K(2)-F(1) bond length is 1.09 Å. The K(2)-F(2) bond length is 2.43 Å. The K(2)-F(3) bond length is 2.30 Å. The K(2)-F(4) bond length is 1.11 Å. The K(2)-F(6) bond length is 2.06 Å. The K(2)-F(7) bond length is 2.09 Å. The K(2)-F(8) bond length is 1.42 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Be(2) and one F(5) atom. The Li(1)-Be(2) bond length is 2.87 Å. The Li(1)-F(5) bond length is 1.71 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Be(1) and two equivalent Be(2) atoms. The Li(2)-Be(1) bond length is 0.29 Å. There is one shorter (2.76 Å) and one longer (2.90 Å) Li(2)-Be(2) bond length. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a single-bond geometry to one Li(2) atom. In the second Be site, Be(2) is bonded in a 5-coordinate geometry to two equivalent K(1), one Li(1), and two equivalent Li(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one K(1) and one K(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one F(3) atom. The F(2)-F(3) bond length is 1.50 Å. In the third F site, F(3) is bonded in a 4-coordinate geometry to one K(1), one K(2), one F(2), and one F(5) atom. The F(3)-F(5) bond length is 1.80 Å. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to one K(1) and one K(2) atom. In the fifth F site, F(5) is bonded in a distorted L-shaped geometry to one Li(1), one F(3), and one F(8) atom. The F(5)-F(8) bond length is 1.13 Å. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one K(2) and one F(7) atom. The F(6)-F(7) bond length is 1.50 Å. In the seventh F site, F(7) is bonded in a distorted bent 120 degrees geometry to one K(2) and one F(6) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one K(2) and one F(5) atom.