data_KRb2ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.24
_cell_length_c   10.84
_cell_angle_alpha   90.0
_cell_angle_beta   125.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRb2ScF6
_chemical_formula_sum   'K2 Rb4 Sc2 F12'
_cell_volume   346.02
_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  K12  1  0.0  0.0  0.0  1.0
  K  K13  1  0.88  0.12  0.43  1.0
  Rb  Rb14  1  0.12  0.17  0.21  1.0
  Rb  Rb15  1  0.02  0.28  0.21  1.0
  Rb  Rb16  1  0.99  0.95  0.64  1.0
  Rb  Rb17  1  0.9  0.07  0.64  1.0
  Sc  Sc18  1  0.13  0.12  0.0  1.0
  Sc  Sc19  1  0.01  0.0  0.43  1.0
  F  F0  1  0.52  0.95  0.28  1.0
  F  F1  1  0.99  0.75  0.3  1.0
  F  F2  1  0.54  0.03  0.97  1.0
  F  F3  1  0.6  0.15  0.46  1.0
  F  F4  1  0.16  0.63  0.12  1.0
  F  F5  1  0.63  0.07  0.14  1.0
  F  F6  1  0.39  0.17  0.71  1.0
  F  F7  1  0.86  0.6  0.73  1.0
  F  F8  1  0.42  0.09  0.4  1.0
  F  F9  1  0.48  0.21  0.88  1.0
  F  F10  1  0.03  0.48  0.55  1.0
  F  F11  1  0.5  0.29  0.57  1.0

data_KRb2ScF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.24
_cell_length_b   6.27
_cell_length_c   8.85
_cell_angle_alpha   90.12
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRb2ScF6
_chemical_formula_sum   'K2 Rb4 Sc2 F12'
_cell_volume   346.02
_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  0.0  1.0
  Rb  Rb1  1  0.07  0.74  0.64  1.0
  K  K2  1  0.12  0.55  0.43  1.0
  Rb  Rb3  1  0.17  0.09  0.21  1.0
  Rb  Rb4  1  0.28  0.19  0.21  1.0
  Rb  Rb5  1  0.95  0.64  0.64  1.0
  Sc  Sc6  1  0.0  0.42  0.43  1.0
  Sc  Sc7  1  0.12  0.87  0.0  1.0
  F  F8  1  0.03  0.43  0.97  1.0
  F  F9  1  0.07  0.52  0.14  1.0
  F  F10  1  0.09  0.98  0.4  1.0
  F  F11  1  0.15  0.85  0.46  1.0
  F  F12  1  0.17  0.31  0.71  1.0
  F  F13  1  0.21  0.41  0.88  1.0
  F  F14  1  0.29  0.07  0.57  1.0
  F  F15  1  0.48  0.52  0.55  1.0
  F  F16  1  0.6  0.87  0.73  1.0
  F  F17  1  0.63  0.97  0.12  1.0
  F  F18  1  0.75  0.31  0.3  1.0
  F  F19  1  0.95  0.76  0.28  1.0

K K Rb Rb Rb Rb Sc Sc F F F F F F F F F F F F
Rb2KScF6 crystallizes in the triclinic P1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 1-coordinate geometry to one Rb(2), one F(6), and one F(9) atom. The Rb(1)-Rb(2) bond length is 0.96 Å. The Rb(1)-F(6) bond length is 2.81 Å. The Rb(1)-F(9) bond length is 1.84 Å. In the second Rb site, Rb(2) is bonded in a 4-coordinate geometry to one Rb(1), one F(2), one F(5), and one F(6) atom. The Rb(2)-F(2) bond length is 3.12 Å. The Rb(2)-F(5) bond length is 2.70 Å. The Rb(2)-F(6) bond length is 2.54 Å. In the third Rb site, Rb(3) is bonded in a 3-coordinate geometry to one Rb(4), one F(11), one F(3), one F(7), and one F(8) atom. The Rb(3)-Rb(4) bond length is 0.96 Å. The Rb(3)-F(11) bond length is 3.12 Å. The Rb(3)-F(3) bond length is 3.27 Å. The Rb(3)-F(7) bond length is 2.54 Å. The Rb(3)-F(8) bond length is 2.70 Å. In the fourth Rb site, Rb(4) is bonded in a 1-coordinate geometry to one Rb(3), one F(11), one F(12), and one F(4) atom. The Rb(4)-F(11) bond length is 3.04 Å. The Rb(4)-F(12) bond length is 2.54 Å. The Rb(4)-F(4) bond length is 1.84 Å. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 3-coordinate geometry to one Sc(1), one F(3), and one F(5) atom. The K(1)-Sc(1) bond length is 1.12 Å. The K(1)-F(3) bond length is 2.70 Å. The K(1)-F(5) bond length is 2.54 Å. In the second K site, K(2) is bonded in a 1-coordinate geometry to one Sc(2), one F(1), one F(11), one F(4), and one F(6) atom. The K(2)-Sc(2) bond length is 1.12 Å. The K(2)-F(1) bond length is 2.13 Å. The K(2)-F(11) bond length is 2.54 Å. The K(2)-F(4) bond length is 1.93 Å. The K(2)-F(6) bond length is 2.52 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one K(1), one F(3), and one F(6) atom. The Sc(1)-F(3) bond length is 2.81 Å. The Sc(1)-F(6) bond length is 2.54 Å. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one K(2), one F(2), one F(6), and one F(7) atom. The Sc(2)-F(2) bond length is 2.00 Å. The Sc(2)-F(6) bond length is 2.61 Å. The Sc(2)-F(7) bond length is 2.78 Å. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one K(2) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to one Rb(2) and one Sc(2) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Rb(3), one K(1), one Sc(1), one F(10), and one F(6) atom. The F(3)-F(10) bond length is 1.36 Å. The F(3)-F(6) bond length is 1.66 Å. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Rb(4), one K(2), and one F(9) atom. The F(4)-F(9) bond length is 1.01 Å. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Rb(2) and one K(1) atom. In the sixth F site, F(6) is bonded in a 6-coordinate geometry to one Rb(1), one Rb(2), one K(2), one Sc(1), one Sc(2), and one F(3) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Rb(3), one Sc(2), and one F(10) atom. The F(7)-F(10) bond length is 1.66 Å. In the eighth F site, F(8) is bonded in a single-bond geometry to one Rb(3) atom. In the ninth F site, F(9) is bonded in a 1-coordinate geometry to one Rb(1) and one F(4) atom. In the tenth F site, F(10) is bonded in a 2-coordinate geometry to one F(3) and one F(7) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Rb(3), one Rb(4), and one K(2) atom. In the twelfth F site, F(12) is bonded in a distorted single-bond geometry to one Rb(4) atom.