data_RbTlF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   8.47
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbTlF4
_chemical_formula_sum   'Rb4 Tl4 F16'
_cell_volume   468.31
_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
  Rb  Rb0  1  0.17  0.61  0.42  1.0
  Rb  Rb1  1  0.29  0.86  0.14  1.0
  Rb  Rb2  1  0.29  0.85  0.42  1.0
  Rb  Rb3  1  0.17  0.63  0.14  1.0
  Tl  Tl4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.0  0.0  0.28  1.0
  Tl  Tl6  1  0.0  0.24  0.0  1.0
  Tl  Tl7  1  0.0  0.24  0.28  1.0
  F  F8  1  0.52  0.6  0.84  1.0
  F  F9  1  0.93  0.88  0.56  1.0
  F  F10  1  0.93  0.83  0.84  1.0
  F  F11  1  0.52  0.64  0.56  1.0
  F  F12  1  0.93  0.88  0.73  1.0
  F  F13  1  0.52  0.6  0.01  1.0
  F  F14  1  0.52  0.64  0.73  1.0
  F  F15  1  0.93  0.83  0.01  1.0
  F  F16  1  0.86  0.12  0.0  1.0
  F  F17  1  0.6  0.35  0.28  1.0
  F  F18  1  0.6  0.35  0.0  1.0
  F  F19  1  0.86  0.12  0.28  1.0
  F  F20  1  0.74  0.21  0.42  1.0
  F  F21  1  0.72  0.26  0.14  1.0
  F  F22  1  0.72  0.44  0.42  1.0
  F  F23  1  0.74  0.03  0.14  1.0

data_RbTlF4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.45
_cell_length_b   8.47
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbTlF4
_chemical_formula_sum   'Rb4 Tl4 F16'
_cell_volume   468.31
_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
  Rb  Rb0  1  0.17  0.61  0.42  1.0
  Rb  Rb1  1  0.17  0.63  0.14  1.0
  Rb  Rb2  1  0.29  0.85  0.42  1.0
  Rb  Rb3  1  0.29  0.86  0.14  1.0
  Tl  Tl4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.0  0.0  0.28  1.0
  Tl  Tl6  1  0.0  0.24  -0.0  1.0
  Tl  Tl7  1  0.0  0.24  0.28  1.0
  F  F8  1  0.52  0.6  0.01  1.0
  F  F9  1  0.52  0.6  0.84  1.0
  F  F10  1  0.52  0.64  0.56  1.0
  F  F11  1  0.52  0.64  0.73  1.0
  F  F12  1  0.6  0.35  -0.0  1.0
  F  F13  1  0.6  0.35  0.28  1.0
  F  F14  1  0.72  0.26  0.14  1.0
  F  F15  1  0.72  0.44  0.42  1.0
  F  F16  1  0.74  0.03  0.14  1.0
  F  F17  1  0.74  0.21  0.42  1.0
  F  F18  1  0.86  0.12  -0.0  1.0
  F  F19  1  0.86  0.12  0.28  1.0
  F  F20  1  0.93  0.83  0.01  1.0
  F  F21  1  0.93  0.83  0.84  1.0
  F  F22  1  0.93  0.88  0.56  1.0
  F  F23  1  0.93  0.88  0.73  1.0

Rb Rb Rb Rb Tl Tl Tl Tl F F F F F F F F F F F F F F F F
RbTlF4 crystallizes in the triclinic P1 space group. There are four inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one Rb(3), one Rb(4), one Tl(4), one F(15), one F(2), and one F(4) atom. The Rb(1)-Rb(3) bond length is 2.14 Å. The Rb(1)-Rb(4) bond length is 2.42 Å. The Rb(1)-Tl(4) bond length is 3.55 Å. The Rb(1)-F(15) bond length is 3.22 Å. The Rb(1)-F(2) bond length is 2.97 Å. The Rb(1)-F(4) bond length is 2.58 Å. In the second Rb site, Rb(2) is bonded in a 7-coordinate geometry to one Rb(3), one Rb(4), one Tl(1), one Tl(2), one F(16), one F(6), and one F(8) atom. The Rb(2)-Rb(3) bond length is 2.42 Å. The Rb(2)-Rb(4) bond length is 2.14 Å. The Rb(2)-Tl(1) bond length is 2.50 Å. The Rb(2)-Tl(2) bond length is 2.50 Å. The Rb(2)-F(16) bond length is 3.22 Å. The Rb(2)-F(6) bond length is 2.97 Å. The Rb(2)-F(8) bond length is 2.58 Å. In the third Rb site, Rb(3) is bonded in a 5-coordinate geometry to one Rb(1), one Rb(2), one Tl(2), one F(2), and one F(4) atom. The Rb(3)-Tl(2) bond length is 2.57 Å. The Rb(3)-F(2) bond length is 2.58 Å. The Rb(3)-F(4) bond length is 2.58 Å. In the fourth Rb site, Rb(4) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one Rb(2), one F(6), and one F(8) atom. The Rb(4)-F(6) bond length is 2.58 Å. The Rb(4)-F(8) bond length is 2.58 Å. There are four inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a bent 120 degrees geometry to one Rb(2), one F(16), one F(3), one F(8), and one F(9) atom. The Tl(1)-F(16) bond length is 2.09 Å. The Tl(1)-F(3) bond length is 2.04 Å. The Tl(1)-F(8) bond length is 1.50 Å. The Tl(1)-F(9) bond length is 1.35 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Rb(2), one Rb(3), one F(12), one F(16), and one F(2) atom. The Tl(2)-F(12) bond length is 1.35 Å. The Tl(2)-F(16) bond length is 2.09 Å. The Tl(2)-F(2) bond length is 2.61 Å. In the third Tl site, Tl(3) is bonded in a single-bond geometry to one F(14) and one F(9) atom. The Tl(3)-F(14) bond length is 2.20 Å. The Tl(3)-F(9) bond length is 1.35 Å. In the fourth Tl site, Tl(4) is bonded in a single-bond geometry to one Rb(1), one F(12), one F(13), and one F(14) atom. The Tl(4)-F(12) bond length is 1.35 Å. The Tl(4)-F(13) bond length is 2.09 Å. The Tl(4)-F(14) bond length is 2.20 Å. There are sixteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one F(6) and one F(7) atom. The F(1)-F(6) bond length is 1.45 Å. The F(1)-F(7) bond length is 1.04 Å. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Rb(1), one Rb(3), one Tl(2), and one F(5) atom. The F(2)-F(5) bond length is 1.45 Å. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Tl(1), one F(5), and one F(8) atom. The F(3)-F(5) bond length is 1.04 Å. The F(3)-F(8) bond length is 1.45 Å. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Rb(1), one Rb(3), and one F(7) atom. The F(4)-F(7) bond length is 1.45 Å. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one F(2) and one F(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Rb(2), one Rb(4), and one F(1) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one F(1) and one F(4) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Rb(2), one Rb(4), one Tl(1), and one F(3) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one Tl(1), one Tl(3), and one F(16) atom. The F(9)-F(16) bond length is 1.63 Å. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one F(14) and one F(15) atom. The F(10)-F(14) bond length is 1.63 Å. The F(10)-F(15) bond length is 1.63 Å. In the eleventh F site, F(11) is bonded in a single-bond geometry to one F(14) atom. The F(11)-F(14) bond length is 1.63 Å. In the twelfth F site, F(12) is bonded in an L-shaped geometry to one Tl(2), one Tl(4), one F(13), and one F(16) atom. The F(12)-F(13) bond length is 1.63 Å. The F(12)-F(16) bond length is 1.63 Å. In the thirteenth F site, F(13) is bonded in a 2-coordinate geometry to one Tl(4) and one F(12) atom. In the fourteenth F site, F(14) is bonded in a 4-coordinate geometry to one Tl(3), one Tl(4), one F(10), and one F(11) atom. In the fifteenth F site, F(15) is bonded in a distorted bent 120 degrees geometry to one Rb(1) and one F(10) atom. In the sixteenth F site, F(16) is bonded in a 5-coordinate geometry to one Rb(2), one Tl(1), one Tl(2), one F(12), and one F(9) atom.